<?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">2022-04-14T11:38:30.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        z3="3.22130635"
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                        yFract="0.2500"
                        z3="1.07376874"
                        zFract="0.08333333"/>
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                        id="a25"
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                        id="a26"
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                  <bond atomRefs2="a69 a144" order="S"/>
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                  <bond atomRefs2="a88 a140" order="S"/>
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                  <bond atomRefs2="a90 a151" order="S"/>
                  <bond atomRefs2="a91 a148" order="S"/>
                  <bond atomRefs2="a91 a151" order="S"/>
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                  <bond atomRefs2="a92 a151" order="S"/>
                  <bond atomRefs2="a93 a125" order="S"/>
                  <bond atomRefs2="a93 a132" order="S"/>
                  <bond atomRefs2="a94 a125" order="S"/>
                  <bond atomRefs2="a94 a117" order="S"/>
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                  <bond atomRefs2="a97 a133" order="S"/>
                  <bond atomRefs2="a98 a140" order="S"/>
                  <bond atomRefs2="a99 a139" order="S"/>
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                  <bond atomRefs2="a108 a154" order="S"/>
               </bondArray>
               <formula concise="Cu108O54">
                  <atomArray count="108 54" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7726.935599999991</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO0O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s68s83s86s106;s2s26;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s94;s1;s75s103s104s105;s42s43s44s45;s16s55;;s38s39s40s41;s11s24s45s51;s1s93s94s95;s103;s19s53s59s89;s100;s58s59s60s61;s28s29s63s64;s85s92;s93;s96s97s100s101;s24s25s26s27;s83s97;s34s35s36s37;s74s82;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s4s91;s31s32s33s62;s86s105;s89s90s91s92;s2s3s4s15;s31s63;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s66s77;s7s21s41s47;/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">1.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">700.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1512.0000</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>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
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               </module>
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                       dictRef="cc:userDefinedModule"
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                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
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               </module>
            </module>
         </module>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.07377"
                           xFract="0.08333343"
                           y3="1.07377"
                           yFract="0.08333343"
                           z3="3.22131"
                           zFract="0.25000028"/>
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                           id="a2"
                           x3="9.66392"
                           xFract="0.75000007"
                           y3="3.22131"
                           yFract="0.25000028"
                           z3="1.07377"
                           zFract="0.08333343"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.81146"
                           xFract="0.91666693"
                           y3="1.07377"
                           yFract="0.08333343"
                           z3="1.07377"
                           zFract="0.08333343"/>
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                           id="a4"
                           x3="9.66392"
                           xFract="0.75000007"
                           y3="1.07377"
                           yFract="0.08333343"
                           z3="3.22131"
                           zFract="0.25000028"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="11.81146"
                           zFract="0.91666693"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="9.66392"
                           zFract="0.75000007"/>
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                           id="a7"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="9.66392"
                           zFract="0.75000007"/>
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                           id="a8"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="11.81146"
                           zFract="0.91666693"/>
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                           id="a9"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="7.51638"
                           zFract="0.58333322"/>
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                           id="a10"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="5.36884"
                           zFract="0.41666636"/>
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                           id="a11"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="5.36884"
                           zFract="0.41666636"/>
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                           id="a12"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="7.51638"
                           zFract="0.58333322"/>
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                           id="a13"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="3.22131"
                           zFract="0.25000028"/>
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                           id="a14"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="1.07377"
                           zFract="0.08333343"/>
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                           id="a15"
                           x3="11.81146"
                           xFract="0.91666693"
                           y3="3.22131"
                           yFract="0.25000028"
                           z3="3.22131"
                           zFract="0.25000028"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="1.07377"
                           zFract="0.08333343"/>
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                           id="a17"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="7.51638"
                           yFract="0.58333322"
                           z3="11.81146"
                           zFract="0.91666693"/>
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                           id="a18"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="7.51638"
                           yFract="0.58333322"
                           z3="9.66392"
                           zFract="0.75000007"/>
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                           id="a19"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="5.36884"
                           yFract="0.41666636"
                           z3="9.66392"
                           zFract="0.75000007"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="5.36884"
                           yFract="0.41666636"
                           z3="11.81146"
                           zFract="0.91666693"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="7.51638"
                           yFract="0.58333322"
                           z3="7.51638"
                           zFract="0.58333322"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="5.36884"
                           yFract="0.41666636"
                           z3="5.36884"
                           zFract="0.41666636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="5.36884"
                           yFract="0.41666636"
                           z3="7.51638"
                           zFract="0.58333322"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="7.51638"
                           yFract="0.58333322"
                           z3="3.22131"
                           zFract="0.25000028"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="7.51638"
                           yFract="0.58333322"
                           z3="1.07377"
                           zFract="0.08333343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="5.36884"
                           yFract="0.41666636"
                           z3="1.07377"
                           zFract="0.08333343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="5.36884"
                           yFract="0.41666636"
                           z3="3.22131"
                           zFract="0.25000028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51638"
                           xFract="0.58333322"
                           y3="3.22131"
                           yFract="0.25000028"
                           z3="11.81146"
                           zFract="0.91666693"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="3.22131"
                           yFract="0.25000028"
                           z3="9.66392"
                           zFract="0.75000007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36884"
                           xFract="0.41666636"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="3.22131"
                           zFract="0.25000028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.66392"
                           xFract="0.75000007"
                           y3="1.07377"
                           yFract="0.08333343"
                           z3="7.51638"
                           zFract="0.58333322"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.81146"
                           xFract="0.91666693"
                           y3="1.07377"
                           yFract="0.08333343"
                           z3="5.36884"
                           zFract="0.41666636"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.66392"
                           xFract="0.75000007"
                           y3="3.22131"
                           yFract="0.25000028"
                           z3="5.36884"
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                     <atom elementType="Cu"
                           id="a34"
                           x3="11.81146"
                           xFract="0.91666693"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="11.81146"
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                     <atom elementType="Cu"
                           id="a35"
                           x3="9.66392"
                           xFract="0.75000007"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="9.66392"
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                     <atom elementType="Cu"
                           id="a36"
                           x3="11.81146"
                           xFract="0.91666693"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="9.66392"
                           zFract="0.75000007"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.66392"
                           xFract="0.75000007"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="11.81146"
                           zFract="0.91666693"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.81146"
                           xFract="0.91666693"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="7.51638"
                           zFract="0.58333322"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.66392"
                           xFract="0.75000007"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="5.36884"
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                     <atom elementType="Cu"
                           id="a40"
                           x3="11.81146"
                           xFract="0.91666693"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="5.36884"
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                     <atom elementType="Cu"
                           id="a41"
                           x3="9.66392"
                           xFract="0.75000007"
                           y3="9.66392"
                           yFract="0.75000007"
                           z3="7.51638"
                           zFract="0.58333322"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.81146"
                           xFract="0.91666693"
                           y3="11.81146"
                           yFract="0.91666693"
                           z3="3.22131"
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                     <atom elementType="Cu"
                           id="a43"
                           x3="9.66392"
                           xFract="0.75000007"
                           y3="11.81146"
                           yFract="0.91666693"
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                           yFract="0.08371836"
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                           yFract="0.91693313"
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                           yFract="0.91640694"
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                           xFract="0.41650959"
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                           xFract="0.4165647"
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                           yFract="0.91664986"
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                           xFract="0.58314773"
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                           yFract="0.75016072"
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                  <formula concise="Cu108O54">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.07192"
                           xFract="0.08318985"
                           y3="1.06151"
                           yFract="0.08238195"
                           z3="3.22065"
                           zFract="0.24994906"/>
                     <atom elementType="Cu"
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                           x3="9.66475"
                           xFract="0.75006449"
                           y3="3.22442"
                           yFract="0.25024164"
                           z3="1.07317"
                           zFract="0.08328686"/>
                     <atom elementType="Cu"
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                           x3="11.80799"
                           xFract="0.91639763"
                           y3="1.08055"
                           yFract="0.08385961"
                           z3="1.06613"
                           zFract="0.0827405"/>
                     <atom elementType="Cu"
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                           x3="9.65995"
                           xFract="0.74969197"
                           y3="1.08367"
                           yFract="0.08410175"
                           z3="3.21164"
                           zFract="0.24924981"/>
                     <atom elementType="Cu"
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                           x3="7.50974"
                           xFract="0.5828179"
                           y3="11.81831"
                           yFract="0.91719855"
                           z3="11.81705"
                           zFract="0.91710076"/>
                     <atom elementType="Cu"
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                           x3="5.36759"
                           xFract="0.41656935"
                           y3="11.80477"
                           yFract="0.91614773"
                           z3="9.66199"
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                           xFract="0.58260448"
                           y3="9.67455"
                           yFract="0.75082505"
                           z3="9.66198"
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                     <atom elementType="Cu"
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                           xFract="0.41635283"
                           y3="9.67725"
                           yFract="0.75103459"
                           z3="11.80491"
                           zFract="0.91615859"/>
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                           x3="7.50512"
                           xFract="0.58245935"
                           y3="11.8136"
                           yFract="0.91683301"
                           z3="7.51399"
                           zFract="0.58314773"/>
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                           xFract="0.41646303"
                           y3="11.81102"
                           yFract="0.91663278"
                           z3="5.36886"
                           zFract="0.41666791"/>
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                           xFract="0.58296303"
                           y3="9.66804"
                           yFract="0.75031982"
                           z3="5.37142"
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                           xFract="0.41735397"
                           y3="9.6578"
                           yFract="0.74952511"
                           z3="7.5201"
                           zFract="0.58362192"/>
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                           xFract="0.5834993"
                           y3="11.79917"
                           yFract="0.91571312"
                           z3="3.22456"
                           zFract="0.25025251"/>
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                           xFract="0.4169799"
                           y3="11.81349"
                           yFract="0.91682447"
                           z3="1.0710"
                           zFract="0.08311845"/>
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                           x3="11.81346"
                           xFract="0.91682215"
                           y3="3.22627"
                           yFract="0.25038522"
                           z3="3.22794"
                           zFract="0.25051483"/>
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                           xFract="0.58368711"
                           y3="9.65998"
                           yFract="0.7496943"
                           z3="1.07213"
                           zFract="0.08320615"/>
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                           x3="7.51985"
                           xFract="0.58360252"
                           y3="7.5250"
                           yFract="0.5840022"
                           z3="11.81388"
                           zFract="0.91685474"/>
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                           x3="5.36084"
                           xFract="0.4160455"
                           y3="7.5183"
                           yFract="0.58348223"
                           z3="9.66816"
                           zFract="0.75032913"/>
                     <atom elementType="Cu"
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                           x3="7.51388"
                           xFract="0.5831392"
                           y3="5.36323"
                           yFract="0.41623098"
                           z3="9.65267"
                           zFract="0.74912698"/>
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                           x3="5.36926"
                           xFract="0.41669896"
                           y3="5.37165"
                           yFract="0.41688444"
                           z3="11.80327"
                           zFract="0.91603132"/>
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                           xFract="0.58286602"
                           y3="7.51436"
                           yFract="0.58317645"
                           z3="7.51571"
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                           y3="5.36818"
                           yFract="0.41661514"
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                           y3="5.36762"
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                           y3="7.5122"
                           yFract="0.58300882"
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                           xFract="0.58306314"
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                           y3="5.36962"
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                           yFract="0.24937398"
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                           xFract="0.41732991"
                           y3="3.23006"
                           yFract="0.25067936"
                           z3="9.65505"
                           zFract="0.74931169"/>
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                           xFract="0.41768225"
                           y3="9.65487"
                           yFract="0.74929772"
                           z3="3.21541"
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                           x3="9.6648"
                           xFract="0.75006837"
                           y3="1.07424"
                           yFract="0.0833699"
                           z3="7.51667"
                           zFract="0.58335572"/>
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                           x3="11.81369"
                           xFract="0.91684"
                           y3="1.0689"
                           yFract="0.08295548"
                           z3="5.3716"
                           zFract="0.41688056"/>
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                           xFract="0.74989065"
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                           yFract="0.24949738"
                           z3="5.37908"
                           zFract="0.41746107"/>
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                           xFract="0.91673445"
                           y3="11.81089"
                           yFract="0.91662269"
                           z3="11.81742"
                           zFract="0.91712947"/>
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                           yFract="0.91622999"
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                           xFract="0.91702237"
                           y3="9.67145"
                           yFract="0.75058446"
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                           xFract="0.91626492"
                           y3="1.08392"
                           yFract="0.08412115"
                           z3="1.06231"
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                     <atom elementType="Cu"
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                           xFract="0.74953675"
                           y3="1.0886"
                           yFract="0.08448436"
                           z3="3.20684"
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                     <atom elementType="Cu"
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                           xFract="0.58255714"
                           y3="11.8217"
                           yFract="0.91746164"
                           z3="11.81981"
                           zFract="0.91731496"/>
                     <atom elementType="Cu"
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                           xFract="0.41651813"
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                           yFract="0.91589085"
                           z3="9.66099"
                           zFract="0.74977268"/>
                     <atom elementType="Cu"
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                           xFract="0.58224127"
                           y3="9.67983"
                           yFract="0.75123482"
                           z3="9.66099"
                           zFract="0.74977268"/>
                     <atom elementType="Cu"
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                           xFract="0.4161945"
                           y3="9.68391"
                           yFract="0.75155146"
                           z3="11.80164"
                           zFract="0.91590482"/>
                     <atom elementType="Cu"
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                           xFract="0.58202397"
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                           yFract="0.91691683"
                           z3="7.51281"
                           zFract="0.58305616"/>
                     <atom elementType="Cu"
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                           xFract="0.41636369"
                           y3="11.81077"
                           yFract="0.91661338"
                           z3="5.36889"
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                     <atom elementType="Cu"
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                           xFract="0.58278142"
                           y3="9.67007"
                           yFract="0.75047736"
                           z3="5.37267"
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                     <atom elementType="Cu"
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                           xFract="0.4177001"
                           y3="9.65477"
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                           z3="7.52193"
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                     <atom elementType="Cu"
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                           xFract="0.58358234"
                           y3="11.79303"
                           yFract="0.91523661"
                           z3="3.22618"
                           zFract="0.25037824"/>
                     <atom elementType="Cu"
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                           xFract="0.41713667"
                           y3="11.8145"
                           yFract="0.91690286"
                           z3="1.06962"
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                     <atom elementType="Cu"
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                           xFract="0.91690053"
                           y3="3.22875"
                           yFract="0.25057769"
                           z3="3.23127"
                           zFract="0.25077326"/>
                     <atom elementType="Cu"
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                           xFract="0.58386483"
                           y3="9.6580"
                           yFract="0.74954063"
                           z3="1.0713"
                           zFract="0.08314174"/>
                     <atom elementType="Cu"
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                           xFract="0.58373368"
                           y3="7.52928"
                           yFract="0.58433436"
                           z3="11.81506"
                           zFract="0.91694632"/>
                     <atom elementType="Cu"
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                           xFract="0.41573429"
                           y3="7.51928"
                           yFract="0.58355828"
                           z3="9.67028"
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                     <atom elementType="Cu"
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                           xFract="0.58304063"
                           y3="5.36044"
                           yFract="0.41601445"
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                           xFract="0.41671526"
                           y3="5.37304"
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                           z3="11.79918"
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                           xFract="0.58263319"
                           y3="7.51337"
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                           xFract="0.58313066"
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                           y3="7.50922"
                           yFract="0.58277754"
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                           xFract="0.75009941"
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                  <formula concise="Cu108O54">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.07021"
                           xFract="0.08305714"
                           y3="1.04938"
                           yFract="0.08144056"
                           z3="3.21988"
                           zFract="0.2498893"/>
                     <atom elementType="Cu"
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                           x3="9.66566"
                           xFract="0.75013511"
                           y3="3.22745"
                           yFract="0.2504768"
                           z3="1.07267"
                           zFract="0.08324806"/>
                     <atom elementType="Cu"
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                           x3="11.80458"
                           xFract="0.91613298"
                           y3="1.08727"
                           yFract="0.08438114"
                           z3="1.05847"
                           zFract="0.08214602"/>
                     <atom elementType="Cu"
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                           x3="9.65591"
                           xFract="0.74937843"
                           y3="1.09349"
                           yFract="0.08486386"
                           z3="3.20206"
                           zFract="0.24850632"/>
                     <atom elementType="Cu"
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                           x3="7.50299"
                           xFract="0.58229404"
                           y3="11.82504"
                           yFract="0.91772085"
                           z3="11.82252"
                           zFract="0.91752528"/>
                     <atom elementType="Cu"
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                           x3="5.36624"
                           xFract="0.41646458"
                           y3="11.79817"
                           yFract="0.91563552"
                           z3="9.65996"
                           zFract="0.74969274"/>
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                           xFract="0.58188117"
                           y3="9.68509"
                           yFract="0.75164304"
                           z3="9.65996"
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                     <atom elementType="Cu"
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                           xFract="0.41603541"
                           y3="9.69056"
                           yFract="0.75206756"
                           z3="11.79838"
                           zFract="0.91565181"/>
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                           x3="7.49391"
                           xFract="0.58158936"
                           y3="11.81578"
                           yFract="0.9170022"
                           z3="7.51163"
                           zFract="0.58296458"/>
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                           x3="5.36369"
                           xFract="0.41626668"
                           y3="11.8105"
                           yFract="0.91659243"
                           z3="5.36894"
                           zFract="0.41667412"/>
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                           xFract="0.58260292"
                           y3="9.67205"
                           yFract="0.75063103"
                           z3="5.37387"
                           zFract="0.41705673"/>
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                           xFract="0.41804857"
                           y3="9.65177"
                           yFract="0.74905713"
                           z3="7.52373"
                           zFract="0.58390364"/>
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                           xFract="0.58366693"
                           y3="11.7869"
                           yFract="0.91476087"
                           z3="3.22781"
                           zFract="0.25050474"/>
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                           x3="5.37693"
                           xFract="0.41729421"
                           y3="11.81551"
                           yFract="0.91698124"
                           z3="1.06823"
                           zFract="0.08290348"/>
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                           x3="11.81548"
                           xFract="0.91697891"
                           y3="3.23124"
                           yFract="0.25077093"
                           z3="3.23459"
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                           x3="7.52553"
                           xFract="0.58404333"
                           y3="9.65601"
                           yFract="0.74938619"
                           z3="1.07045"
                           zFract="0.08307577"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.5232"
                           xFract="0.58386251"
                           y3="7.53351"
                           yFract="0.58466265"
                           z3="11.8162"
                           zFract="0.91703479"/>
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                           x3="5.3528"
                           xFract="0.41542153"
                           y3="7.52027"
                           yFract="0.58363511"
                           z3="9.67238"
                           zFract="0.75065664"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.51133"
                           xFract="0.5829413"
                           y3="5.35766"
                           yFract="0.4157987"
                           z3="9.64148"
                           zFract="0.74825854"/>
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                           x3="5.36967"
                           xFract="0.41673078"
                           y3="5.37441"
                           yFract="0.41709864"
                           z3="11.79511"
                           zFract="0.91539803"/>
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                           xFract="0.58240192"
                           y3="7.5124"
                           yFract="0.58302434"
                           z3="7.51509"
                           zFract="0.5832331"/>
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                           xFract="0.58306314"
                           y3="5.36754"
                           yFract="0.41656547"
                           z3="5.36093"
                           zFract="0.41605248"/>
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                           yFract="0.58259284"
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                           y3="7.50811"
                           yFract="0.5826914"
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                           xFract="0.58279539"
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                           yFract="0.41679209"
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                           yFract="0.4167851"
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                           xFract="0.58252454"
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                           yFract="0.24874924"
                           z3="11.82592"
                           zFract="0.91778914"/>
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                           xFract="0.41799812"
                           y3="3.23874"
                           yFract="0.251353"
                           z3="9.64625"
                           zFract="0.74862874"/>
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                           x3="5.39496"
                           xFract="0.41869349"
                           y3="9.64577"
                           yFract="0.74859148"
                           z3="3.20956"
                           zFract="0.24908839"/>
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                           x3="9.66556"
                           xFract="0.75012735"
                           y3="1.07461"
                           yFract="0.08339862"
                           z3="7.51707"
                           zFract="0.58338677"/>
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                           id="a32"
                           x3="11.81597"
                           xFract="0.91701694"
                           y3="1.06398"
                           yFract="0.08257364"
                           z3="5.37432"
                           zFract="0.41709166"/>
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                           x3="9.66111"
                           xFract="0.74978199"
                           y3="3.20834"
                           yFract="0.2489937"
                           z3="5.38933"
                           zFract="0.41825656"/>
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                           x3="11.8131"
                           xFract="0.91679421"
                           y3="11.8102"
                           yFract="0.91656914"
                           z3="11.82329"
                           zFract="0.91758503"/>
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                           xFract="0.75168417"
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                           yFract="0.91662968"
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                           xFract="0.91687181"
                           y3="9.66461"
                           yFract="0.75005362"
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                           zFract="0.74927521"/>
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                           yFract="0.74930858"
                           z3="11.82942"
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                           yFract="0.91692381"
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                           xFract="0.75019254"
                           y3="11.80029"
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                           x3="11.82066"
                           xFract="0.91738093"
                           y3="9.67894"
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                           xFract="0.91600415"
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                           yFract="0.08463957"
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                           xFract="0.58202629"
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                           yFract="0.91797696"
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                           y3="11.79493"
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                           yFract="0.75204738"
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                           xFract="0.41587553"
                           y3="9.69719"
                           yFract="0.7525821"
                           z3="11.79513"
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                           xFract="0.58115631"
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                           yFract="0.91708834"
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                           yFract="0.91656759"
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                           yFract="0.74882741"
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                           yFract="0.91428436"
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                           yFract="0.91705963"
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                           xFract="0.58422261"
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                           xFract="0.58398668"
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               </molecule>
               <molecule id="calculation.position.7">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.06875"
                           xFract="0.08294383"
                           y3="1.03748"
                           yFract="0.08051702"
                           z3="3.21888"
                           zFract="0.2498117"/>
                     <atom elementType="Cu"
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                           x3="9.66672"
                           xFract="0.75021738"
                           y3="3.23032"
                           yFract="0.25069953"
                           z3="1.07235"
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                     <atom elementType="Cu"
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                           x3="11.80127"
                           xFract="0.9158761"
                           y3="1.0939"
                           yFract="0.08489568"
                           z3="1.05073"
                           zFract="0.08154533"/>
                     <atom elementType="Cu"
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                           x3="9.65171"
                           xFract="0.74905248"
                           y3="1.10316"
                           yFract="0.08561433"
                           z3="3.19263"
                           zFract="0.24777448"/>
                     <atom elementType="Cu"
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                           x3="7.49601"
                           xFract="0.58175234"
                           y3="11.83156"
                           yFract="0.91822686"
                           z3="11.82773"
                           zFract="0.91792962"/>
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                           xFract="0.41634584"
                           y3="11.79172"
                           yFract="0.91513494"
                           z3="9.65774"
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                           xFract="0.5811695"
                           y3="9.69547"
                           yFract="0.75244861"
                           z3="9.65777"
                           zFract="0.74952278"/>
                     <atom elementType="Cu"
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                           xFract="0.41571256"
                           y3="9.70382"
                           yFract="0.75309664"
                           z3="11.79189"
                           zFract="0.91514814"/>
                     <atom elementType="Cu"
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                           x3="7.48277"
                           xFract="0.5807248"
                           y3="11.81803"
                           yFract="0.91717682"
                           z3="7.50933"
                           zFract="0.58278608"/>
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                           x3="5.36134"
                           xFract="0.4160843"
                           y3="11.80982"
                           yFract="0.91653965"
                           z3="5.36915"
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                           xFract="0.58226145"
                           y3="9.67582"
                           yFract="0.75092361"
                           z3="5.37607"
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                           x3="5.39579"
                           xFract="0.41875791"
                           y3="9.64591"
                           yFract="0.74860235"
                           z3="7.52718"
                           zFract="0.58417139"/>
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                           xFract="0.58383845"
                           y3="11.77463"
                           yFract="0.91380862"
                           z3="3.23107"
                           zFract="0.25075774"/>
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                           x3="5.38101"
                           xFract="0.41761086"
                           y3="11.81752"
                           yFract="0.91713724"
                           z3="1.06543"
                           zFract="0.08268617"/>
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                           x3="11.81752"
                           xFract="0.91713724"
                           y3="3.23622"
                           yFract="0.25115742"
                           z3="3.24128"
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                           x3="7.53018"
                           xFract="0.58440421"
                           y3="9.65197"
                           yFract="0.74907265"
                           z3="1.0687"
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                           x3="7.52633"
                           xFract="0.58410542"
                           y3="7.54182"
                           yFract="0.58530757"
                           z3="11.8183"
                           zFract="0.91719777"/>
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                           x3="5.34469"
                           xFract="0.41479212"
                           y3="7.52231"
                           yFract="0.58379344"
                           z3="9.67653"
                           zFract="0.75097871"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.50867"
                           xFract="0.58273486"
                           y3="5.35219"
                           yFract="0.41537418"
                           z3="9.63038"
                           zFract="0.74739709"/>
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                           x3="5.37004"
                           xFract="0.41675949"
                           y3="5.37709"
                           yFract="0.41730663"
                           z3="11.7870"
                           zFract="0.91476863"/>
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                           xFract="0.58194558"
                           y3="7.51054"
                           yFract="0.58287999"
                           z3="7.5146"
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                           y3="5.36694"
                           yFract="0.41651891"
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                           y3="7.5042"
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                           yFract="0.41684098"
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                           y3="3.19714"
                           yFract="0.24812449"
                           z3="11.83319"
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                           xFract="0.41867797"
                           y3="3.24728"
                           yFract="0.25201577"
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                           xFract="0.41969852"
                           y3="9.63654"
                           yFract="0.74787516"
                           z3="3.20381"
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                           x3="9.66607"
                           xFract="0.75016693"
                           y3="1.07473"
                           yFract="0.08340793"
                           z3="7.5177"
                           zFract="0.58343566"/>
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                           x3="11.81833"
                           xFract="0.9172001"
                           y3="1.05897"
                           yFract="0.08218483"
                           z3="5.37697"
                           zFract="0.41729732"/>
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                           xFract="0.74967489"
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                           yFract="0.2484877"
                           z3="5.39961"
                           zFract="0.41905437"/>
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                           xFract="0.91683611"
                           y3="11.8093"
                           yFract="0.9164993"
                           z3="11.82895"
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                           yFract="0.91662036"
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                           yFract="0.75007613"
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                           zFract="0.91875226"/>
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                           yFract="0.91538329"
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                           z3="1.07227"
                           zFract="0.08321702"/>
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                           x3="11.79966"
                           xFract="0.91575115"
                           y3="1.09718"
                           yFract="0.08515024"
                           z3="1.04682"
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                           xFract="0.74888251"
                           y3="1.10791"
                           yFract="0.08598297"
                           z3="3.18799"
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                     <atom elementType="Cu"
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                           xFract="0.58147217"
                           y3="11.83472"
                           yFract="0.9184721"
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                           zFract="0.91812286"/>
                     <atom elementType="Cu"
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                           xFract="0.41627832"
                           y3="11.78857"
                           yFract="0.91489048"
                           z3="9.65653"
                           zFract="0.74942655"/>
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                           xFract="0.58081949"
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                           yFract="0.75284519"
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                           xFract="0.41554803"
                           y3="9.71045"
                           yFract="0.75361119"
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                           xFract="0.58029408"
                           y3="11.8192"
                           yFract="0.91726762"
                           z3="7.50821"
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                     <atom elementType="Cu"
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                           xFract="0.41600048"
                           y3="11.80939"
                           yFract="0.91650628"
                           z3="5.36932"
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                     <atom elementType="Cu"
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                           xFract="0.58210002"
                           y3="9.6776"
                           yFract="0.75106175"
                           z3="5.37705"
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                     <atom elementType="Cu"
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                           xFract="0.41912111"
                           y3="9.64305"
                           yFract="0.74838039"
                           z3="7.52882"
                           zFract="0.58429866"/>
                     <atom elementType="Cu"
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                           xFract="0.58392692"
                           y3="11.76849"
                           yFract="0.9133321"
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                           zFract="0.25088502"/>
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                           xFract="0.41777073"
                           y3="11.81851"
                           yFract="0.91721407"
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                           zFract="0.08257675"/>
                     <atom elementType="Cu"
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                           xFract="0.91721717"
                           y3="3.23872"
                           yFract="0.25135144"
                           z3="3.24466"
                           zFract="0.25181244"/>
                     <atom elementType="Cu"
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                           xFract="0.58458737"
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                           yFract="0.74891278"
                           z3="1.06778"
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                     <atom elementType="Cu"
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                           xFract="0.58421795"
                           y3="7.54587"
                           yFract="0.58562189"
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                           zFract="0.91726995"/>
                     <atom elementType="Cu"
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                           xFract="0.41447315"
                           y3="7.52338"
                           yFract="0.58387648"
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                           y3="5.34949"
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                     <atom elementType="Cu"
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                           y3="5.37839"
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                           zFract="0.91445587"/>
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                           xFract="0.58172129"
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                           yFract="0.58281247"
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                           xFract="0.58398746"
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                           yFract="0.58204647"
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                           xFract="0.41709088"
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                           yFract="0.5822436"
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                           yFract="0.41687901"
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                           xFract="0.41784834"
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                           yFract="0.41686659"
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                           yFract="0.91661881"
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                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.06767"
                           xFract="0.08286002"
                           y3="1.02587"
                           yFract="0.07961599"
                           z3="3.21757"
                           zFract="0.24971003"/>
                     <atom elementType="Cu"
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                           x3="9.66799"
                           xFract="0.75031594"
                           y3="3.2330"
                           yFract="0.25090752"
                           z3="1.07226"
                           zFract="0.08321624"/>
                     <atom elementType="Cu"
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                           x3="11.79808"
                           xFract="0.91562853"
                           y3="1.10044"
                           yFract="0.08540324"
                           z3="1.04287"
                           zFract="0.08093533"/>
                     <atom elementType="Cu"
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                           x3="9.64724"
                           xFract="0.74870557"
                           y3="1.11261"
                           yFract="0.08634773"
                           z3="3.1834"
                           zFract="0.24705815"/>
                     <atom elementType="Cu"
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                           x3="7.48868"
                           xFract="0.58118347"
                           y3="11.83779"
                           yFract="0.91871035"
                           z3="11.8326"
                           zFract="0.91830757"/>
                     <atom elementType="Cu"
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                           x3="5.36289"
                           xFract="0.41620459"
                           y3="11.78547"
                           yFract="0.91464989"
                           z3="9.65522"
                           zFract="0.74932488"/>
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                           x3="7.47954"
                           xFract="0.58047413"
                           y3="9.70563"
                           yFract="0.75323711"
                           z3="9.6553"
                           zFract="0.74933109"/>
                     <atom elementType="Cu"
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                           x3="5.35227"
                           xFract="0.41538039"
                           y3="9.71709"
                           yFract="0.7541265"
                           z3="11.78543"
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                     <atom elementType="Cu"
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                           x3="7.47169"
                           xFract="0.5798649"
                           y3="11.82041"
                           yFract="0.91736152"
                           z3="7.50711"
                           zFract="0.58261379"/>
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                           x3="5.35925"
                           xFract="0.4159221"
                           y3="11.8089"
                           yFract="0.91646825"
                           z3="5.36954"
                           zFract="0.41672069"/>
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                           x3="7.49849"
                           xFract="0.58194481"
                           y3="9.67929"
                           yFract="0.75119291"
                           z3="5.37793"
                           zFract="0.41737182"/>
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                           x3="5.40524"
                           xFract="0.4194913"
                           y3="9.64025"
                           yFract="0.74816309"
                           z3="7.53039"
                           zFract="0.58442051"/>
                     <atom elementType="Cu"
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                           xFract="0.58401695"
                           y3="11.76233"
                           yFract="0.91285403"
                           z3="3.23436"
                           zFract="0.25101307"/>
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                           xFract="0.41793215"
                           y3="11.8195"
                           yFract="0.9172909"
                           z3="1.0626"
                           zFract="0.08246654"/>
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                           x3="11.81959"
                           xFract="0.91729788"
                           y3="3.24124"
                           yFract="0.25154702"
                           z3="3.24806"
                           zFract="0.2520763"/>
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                           x3="7.53494"
                           xFract="0.58477363"
                           y3="9.64781"
                           yFract="0.7487498"
                           z3="1.06682"
                           zFract="0.08279405"/>
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                           x3="7.52914"
                           xFract="0.5843235"
                           y3="7.54986"
                           yFract="0.58593154"
                           z3="11.82008"
                           zFract="0.91733591"/>
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                           x3="5.33643"
                           xFract="0.41415108"
                           y3="7.52448"
                           yFract="0.58396184"
                           z3="9.68062"
                           zFract="0.75129613"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.50587"
                           xFract="0.58251756"
                           y3="5.34681"
                           yFract="0.41495665"
                           z3="9.61938"
                           zFract="0.7465434"/>
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                           x3="5.37036"
                           xFract="0.41678433"
                           y3="5.37965"
                           yFract="0.41750531"
                           z3="11.77895"
                           zFract="0.91414388"/>
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                           xFract="0.58149933"
                           y3="7.50884"
                           yFract="0.58274805"
                           z3="7.51428"
                           zFract="0.58317024"/>
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                           y3="5.36638"
                           yFract="0.41647545"
                           z3="5.35315"
                           zFract="0.41544869"/>
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                           y3="5.36291"
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                           y3="7.50056"
                           yFract="0.58210546"
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                           xFract="0.58227464"
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                           yFract="0.41690617"
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                           y3="5.37174"
                           yFract="0.41689143"
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                           xFract="0.58172285"
                           y3="3.18908"
                           yFract="0.24749897"
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                           zFract="0.91892223"/>
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                           xFract="0.41937644"
                           y3="3.25567"
                           yFract="0.2526669"
                           z3="9.62903"
                           zFract="0.74729232"/>
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                           xFract="0.42069734"
                           y3="9.6271"
                           yFract="0.74714254"
                           z3="3.19815"
                           zFract="0.24820288"/>
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                           x3="9.66622"
                           xFract="0.75017857"
                           y3="1.0745"
                           yFract="0.08339008"
                           z3="7.51867"
                           zFract="0.58351094"/>
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                           id="a32"
                           x3="11.82083"
                           xFract="0.91739412"
                           y3="1.0538"
                           yFract="0.08178359"
                           z3="5.37954"
                           zFract="0.41749677"/>
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                           xFract="0.74957012"
                           y3="3.19524"
                           yFract="0.24797704"
                           z3="5.40997"
                           zFract="0.41985839"/>
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                           xFract="0.91685086"
                           y3="11.80805"
                           yFract="0.91640228"
                           z3="11.83433"
                           zFract="0.91844183"/>
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                           yFract="0.91661959"
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                           y3="9.66511"
                           yFract="0.75009243"
                           z3="9.64509"
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                           yFract="0.91498361"
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                           y3="3.23426"
                           yFract="0.25100531"
                           z3="1.07233"
                           zFract="0.08322167"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.79652"
                           xFract="0.91550746"
                           y3="1.10369"
                           yFract="0.08565547"
                           z3="1.03888"
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                     <atom elementType="Cu"
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                           xFract="0.74852164"
                           y3="1.11726"
                           yFract="0.08670861"
                           z3="3.17885"
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                     <atom elementType="Cu"
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                           xFract="0.58088468"
                           y3="11.84078"
                           yFract="0.9189424"
                           z3="11.83489"
                           zFract="0.91848529"/>
                     <atom elementType="Cu"
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                           xFract="0.41612388"
                           y3="11.78243"
                           yFract="0.91441396"
                           z3="9.65382"
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                           xFract="0.58013265"
                           y3="9.71063"
                           yFract="0.75362516"
                           z3="9.65393"
                           zFract="0.74922477"/>
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                           xFract="0.41520966"
                           y3="9.72375"
                           yFract="0.75464338"
                           z3="11.7822"
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                     <atom elementType="Cu"
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                           xFract="0.57943651"
                           y3="11.82168"
                           yFract="0.91746009"
                           z3="7.50603"
                           zFract="0.58252997"/>
                     <atom elementType="Cu"
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                           xFract="0.41584992"
                           y3="11.80833"
                           yFract="0.91642402"
                           z3="5.36983"
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                     <atom elementType="Cu"
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                           xFract="0.58179735"
                           y3="9.68089"
                           yFract="0.75131709"
                           z3="5.3787"
                           zFract="0.41743158"/>
                     <atom elementType="Cu"
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                           xFract="0.41987081"
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                           yFract="0.74795044"
                           z3="7.53188"
                           zFract="0.58453615"/>
                     <atom elementType="Cu"
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                           xFract="0.5841093"
                           y3="11.75614"
                           yFract="0.91237364"
                           z3="3.23602"
                           zFract="0.2511419"/>
                     <atom elementType="Cu"
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                           xFract="0.41809591"
                           y3="11.82049"
                           yFract="0.91736773"
                           z3="1.06116"
                           zFract="0.08235479"/>
                     <atom elementType="Cu"
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                           xFract="0.91737937"
                           y3="3.24378"
                           yFract="0.25174414"
                           z3="3.25149"
                           zFract="0.2523425"/>
                     <atom elementType="Cu"
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                           xFract="0.58496299"
                           y3="9.64567"
                           yFract="0.74858372"
                           z3="1.06582"
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                     <atom elementType="Cu"
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                           xFract="0.58442129"
                           y3="7.55377"
                           yFract="0.58623499"
                           z3="11.82083"
                           zFract="0.91739412"/>
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                           xFract="0.41382512"
                           y3="7.52563"
                           yFract="0.58405109"
                           z3="9.68264"
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                           xFract="0.58240269"
                           y3="5.34416"
                           yFract="0.41475099"
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                     <atom elementType="Cu"
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                           xFract="0.41679519"
                           y3="5.38088"
                           yFract="0.41760077"
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                           zFract="0.9138319"/>
                     <atom elementType="Cu"
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                           xFract="0.5812797"
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                           yFract="0.58268829"
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                           zFract="0.58316481"/>
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                           xFract="0.58271002"
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                           yFract="0.41645604"
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                     <atom elementType="Cu"
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                           xFract="0.41844049"
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                           xFract="0.58419234"
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                           yFract="0.58168715"
                           z3="3.1624"
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                           xFract="0.41716694"
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                           yFract="0.58197275"
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                     <atom elementType="Cu"
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                           xFract="0.58214814"
                           y3="5.37226"
                           yFract="0.41693178"
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                           xFract="0.41818205"
                           y3="5.37203"
                           yFract="0.41691393"
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                           y3="3.18502"
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                           zFract="0.91921015"/>
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                           xFract="0.41973499"
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                     <atom elementType="Cu"
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                           xFract="0.42119558"
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                           yFract="0.74676691"
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                           xFract="0.75017004"
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                           z3="5.38079"
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                           xFract="0.74951813"
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                           xFract="0.9168462"
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                           xFract="0.75374002"
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                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.06705"
                           xFract="0.0828119"
                           y3="1.01456"
                           yFract="0.07873824"
                           z3="3.21585"
                           zFract="0.24957654"/>
                     <atom elementType="Cu"
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                           x3="9.66952"
                           xFract="0.75043468"
                           y3="3.23547"
                           yFract="0.25109922"
                           z3="1.07247"
                           zFract="0.08323254"/>
                     <atom elementType="Cu"
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                           x3="11.79499"
                           xFract="0.91538872"
                           y3="1.10693"
                           yFract="0.08590692"
                           z3="1.03483"
                           zFract="0.08031136"/>
                     <atom elementType="Cu"
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                           x3="9.64239"
                           xFract="0.74832917"
                           y3="1.12186"
                           yFract="0.08706561"
                           z3="3.17435"
                           zFract="0.2463558"/>
                     <atom elementType="Cu"
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                           x3="7.48083"
                           xFract="0.58057424"
                           y3="11.84368"
                           yFract="0.91916747"
                           z3="11.83706"
                           zFract="0.9186537"/>
                     <atom elementType="Cu"
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                           x3="5.36069"
                           xFract="0.41603386"
                           y3="11.77944"
                           yFract="0.91418191"
                           z3="9.65231"
                           zFract="0.74909904"/>
                     <atom elementType="Cu"
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                           x3="7.47079"
                           xFract="0.57979506"
                           y3="9.71557"
                           yFract="0.75400854"
                           z3="9.65245"
                           zFract="0.74910991"/>
                     <atom elementType="Cu"
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                           x3="5.3478"
                           xFract="0.41503348"
                           y3="9.73044"
                           yFract="0.75516258"
                           z3="11.77896"
                           zFract="0.91414466"/>
                     <atom elementType="Cu"
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                           x3="7.46065"
                           xFract="0.57900811"
                           y3="11.82299"
                           yFract="0.91756175"
                           z3="7.50499"
                           zFract="0.58244926"/>
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                           x3="5.35747"
                           xFract="0.41578396"
                           y3="11.80768"
                           yFract="0.91637357"
                           z3="5.37018"
                           zFract="0.41677036"/>
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                           x3="7.4948"
                           xFract="0.58165843"
                           y3="9.68238"
                           yFract="0.75143272"
                           z3="5.37935"
                           zFract="0.41748203"/>
                     <atom elementType="Cu"
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                           x3="5.41516"
                           xFract="0.42026118"
                           y3="9.63483"
                           yFract="0.74774245"
                           z3="7.5333"
                           zFract="0.58464635"/>
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                           xFract="0.58420476"
                           y3="11.7499"
                           yFract="0.91188936"
                           z3="3.23769"
                           zFract="0.25127151"/>
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                           x3="5.3894"
                           xFract="0.41826199"
                           y3="11.82147"
                           yFract="0.91744379"
                           z3="1.05969"
                           zFract="0.0822407"/>
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                           x3="11.82172"
                           xFract="0.91746319"
                           y3="3.24635"
                           yFract="0.25194359"
                           z3="3.25497"
                           zFract="0.25261258"/>
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                           x3="7.53988"
                           xFract="0.58515701"
                           y3="9.64347"
                           yFract="0.74841298"
                           z3="1.06477"
                           zFract="0.08263495"/>
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                           x3="7.53155"
                           xFract="0.58451054"
                           y3="7.5576"
                           yFract="0.58653223"
                           z3="11.82146"
                           zFract="0.91744301"/>
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                           x3="5.32795"
                           xFract="0.41349296"
                           y3="7.52682"
                           yFract="0.58414345"
                           z3="9.68465"
                           zFract="0.75160889"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.50285"
                           xFract="0.58228318"
                           y3="5.34153"
                           yFract="0.41454688"
                           z3="9.60843"
                           zFract="0.74569359"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37063"
                           xFract="0.41680528"
                           y3="5.38208"
                           yFract="0.4176939"
                           z3="11.77091"
                           zFract="0.91351991"/>
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                           xFract="0.5810624"
                           y3="7.50735"
                           yFract="0.58263242"
                           z3="7.51421"
                           zFract="0.58316481"/>
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                           xFract="0.5826363"
                           y3="5.36588"
                           yFract="0.41643664"
                           z3="5.3493"
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                           y3="5.36063"
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                           xFract="0.58430022"
                           y3="7.49287"
                           yFract="0.58150865"
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                           zFract="0.24492005"/>
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                           y3="7.49724"
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                           xFract="0.58202319"
                           y3="5.37256"
                           yFract="0.41695507"
                           z3="1.09818"
                           zFract="0.08522785"/>
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                           y3="5.3723"
                           yFract="0.41693489"
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                           xFract="0.58132084"
                           y3="3.18093"
                           yFract="0.24686646"
                           z3="11.84798"
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                           xFract="0.4201013"
                           y3="3.26391"
                           yFract="0.2533064"
                           z3="9.6206"
                           zFract="0.74663808"/>
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                           xFract="0.4216946"
                           y3="9.61732"
                           yFract="0.74638353"
                           z3="3.1926"
                           zFract="0.24777215"/>
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                           x3="9.66586"
                           xFract="0.75015063"
                           y3="1.07379"
                           yFract="0.08333498"
                           z3="7.52012"
                           zFract="0.58362347"/>
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                           id="a32"
                           x3="11.82352"
                           xFract="0.91760288"
                           y3="1.04842"
                           yFract="0.08136606"
                           z3="5.38201"
                           zFract="0.41768846"/>
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                           x3="9.65704"
                           xFract="0.74946613"
                           y3="3.18854"
                           yFract="0.24745706"
                           z3="5.42049"
                           zFract="0.42067483"/>
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                           x3="11.81357"
                           xFract="0.91683068"
                           y3="11.80633"
                           yFract="0.9162688"
                           z3="11.83938"
                           zFract="0.91883375"/>
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                           y3="11.81095"
                           yFract="0.91662735"
                           z3="9.65075"
                           zFract="0.74897797"/>
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                           y3="9.66525"
                           yFract="0.75010329"
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                           yFract="0.91848995"
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                           xFract="0.7503625"
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                           yFract="0.91460333"
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                           zFract="0.08428723"/>
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                           y3="3.23662"
                           yFract="0.25118847"
                           z3="1.0727"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="11.79349"
                           xFract="0.91527231"
                           y3="1.11016"
                           yFract="0.08615759"
                           z3="1.03071"
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                     <atom elementType="Cu"
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                           xFract="0.74812583"
                           y3="1.12642"
                           yFract="0.0874195"
                           z3="3.16989"
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                     <atom elementType="Cu"
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                           xFract="0.58025139"
                           y3="11.8465"
                           yFract="0.91938632"
                           z3="11.83912"
                           zFract="0.91881357"/>
                     <atom elementType="Cu"
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                           xFract="0.41593452"
                           y3="11.7765"
                           yFract="0.91395374"
                           z3="9.65066"
                           zFract="0.74897099"/>
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                           xFract="0.57946212"
                           y3="9.72046"
                           yFract="0.75438804"
                           z3="9.65085"
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                           xFract="0.41485266"
                           y3="9.73718"
                           yFract="0.75568566"
                           z3="11.77571"
                           zFract="0.91389243"/>
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                           xFract="0.57857816"
                           y3="11.82438"
                           yFract="0.91766963"
                           z3="7.50397"
                           zFract="0.5823701"/>
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                           xFract="0.41572497"
                           y3="11.80693"
                           yFract="0.91631536"
                           z3="5.3706"
                           zFract="0.41680295"/>
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                           xFract="0.5815265"
                           y3="9.68377"
                           yFract="0.7515406"
                           z3="5.37988"
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                           xFract="0.42066319"
                           y3="9.63221"
                           yFract="0.74753912"
                           z3="7.53464"
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                     <atom elementType="Cu"
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                           xFract="0.5843041"
                           y3="11.7436"
                           yFract="0.91140043"
                           z3="3.23939"
                           zFract="0.25140344"/>
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                           xFract="0.41843117"
                           y3="11.82245"
                           yFract="0.91751984"
                           z3="1.05821"
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                     <atom elementType="Cu"
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                           xFract="0.91754778"
                           y3="3.24895"
                           yFract="0.25214538"
                           z3="3.25851"
                           zFract="0.25288731"/>
                     <atom elementType="Cu"
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                           xFract="0.58535491"
                           y3="9.64121"
                           yFract="0.74823759"
                           z3="1.06367"
                           zFract="0.08254958"/>
                     <atom elementType="Cu"
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                           xFract="0.58459125"
                           y3="7.56135"
                           yFract="0.58682326"
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                           zFract="0.91748337"/>
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                           xFract="0.41315381"
                           y3="7.52808"
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                           xFract="0.582159"
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                           yFract="0.41434355"
                           z3="9.60294"
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                     <atom elementType="Cu"
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                           xFract="0.41681382"
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                           yFract="0.41778392"
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                     <atom elementType="Cu"
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                           xFract="0.5808482"
                           y3="7.50669"
                           yFract="0.58258119"
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                           zFract="0.58317024"/>
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                           xFract="0.58256024"
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                           yFract="0.41641879"
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                           xFract="0.41876877"
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                           xFract="0.58441275"
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                           yFract="0.58133092"
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                           zFract="0.24440938"/>
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                           xFract="0.41720962"
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                           xFract="0.58190057"
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                           xFract="0.41851577"
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                           zFract="0.24674306"/>
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                           xFract="0.58111828"
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                           xFract="0.4204777"
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                           zFract="0.74631368"/>
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                           xFract="0.42219518"
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                           xFract="0.75011881"
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                           xFract="0.74941491"
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                           yFract="0.24719164"
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                           yFract="0.91663433"
                           z3="9.64919"
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                           xFract="0.91788848"
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               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           x3="1.06699"
                           xFract="0.08280724"
                           y3="1.00349"
                           yFract="0.07787912"
                           z3="3.21364"
                           zFract="0.24940503"/>
                     <atom elementType="Cu"
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                           x3="9.67135"
                           xFract="0.7505767"
                           y3="3.23772"
                           yFract="0.25127383"
                           z3="1.07301"
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                     <atom elementType="Cu"
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                           x3="11.79201"
                           xFract="0.91515745"
                           y3="1.11341"
                           yFract="0.08640982"
                           z3="1.0265"
                           zFract="0.07966488"/>
                     <atom elementType="Cu"
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                           x3="9.63701"
                           xFract="0.74791164"
                           y3="1.13094"
                           yFract="0.08777029"
                           z3="3.16546"
                           zFract="0.24566586"/>
                     <atom elementType="Cu"
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                           xFract="0.5799138"
                           y3="11.84925"
                           yFract="0.91959975"
                           z3="11.84107"
                           zFract="0.91896491"/>
                     <atom elementType="Cu"
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                           xFract="0.41582509"
                           y3="11.77361"
                           yFract="0.91372946"
                           z3="9.64888"
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                           xFract="0.57913228"
                           y3="9.7253"
                           yFract="0.75476367"
                           z3="9.64911"
                           zFract="0.7488507"/>
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                           xFract="0.41466562"
                           y3="9.7440"
                           yFract="0.75621494"
                           z3="11.77244"
                           zFract="0.91363865"/>
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                           xFract="0.57814588"
                           y3="11.82584"
                           yFract="0.91778294"
                           z3="7.50299"
                           zFract="0.58229404"/>
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                           xFract="0.41567375"
                           y3="11.80609"
                           yFract="0.91625017"
                           z3="5.37111"
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                           xFract="0.5814031"
                           y3="9.68505"
                           yFract="0.75163994"
                           z3="5.38027"
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                           xFract="0.42107994"
                           y3="9.62964"
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                           z3="7.5359"
                           zFract="0.58484813"/>
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                           xFract="0.58440732"
                           y3="11.73722"
                           yFract="0.91090529"
                           z3="3.24111"
                           zFract="0.25153693"/>
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                           y3="11.82343"
                           yFract="0.9175959"
                           z3="1.05669"
                           zFract="0.08200788"/>
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                           x3="11.82392"
                           xFract="0.91763393"
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                           yFract="0.25235026"
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                           zFract="0.25316748"/>
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                           xFract="0.58555902"
                           y3="9.63888"
                           yFract="0.74805676"
                           z3="1.06251"
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                           xFract="0.58466187"
                           y3="7.56503"
                           yFract="0.58710886"
                           z3="11.82237"
                           zFract="0.91751364"/>
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                           x3="5.31911"
                           xFract="0.4128069"
                           y3="7.52939"
                           yFract="0.5843429"
                           z3="9.68865"
                           zFract="0.75191933"/>
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                           id="a19"
                           x3="7.49957"
                           xFract="0.58202862"
                           y3="5.3363"
                           yFract="0.41414099"
                           z3="9.59742"
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                           xFract="0.4168208"
                           y3="5.38436"
                           yFract="0.41787084"
                           z3="11.76281"
                           zFract="0.91289129"/>
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                           xFract="0.58063555"
                           y3="7.5061"
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                           z3="7.51444"
                           zFract="0.58318266"/>
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                           y3="5.36543"
                           yFract="0.41640172"
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                           xFract="0.42086419"
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                           yFract="0.25393813"
                           z3="9.61224"
                           zFract="0.74598928"/>
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                           xFract="0.42269885"
                           y3="9.60704"
                           yFract="0.74558572"
                           z3="3.18713"
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                           x3="9.66487"
                           xFract="0.7500738"
                           y3="1.07248"
                           yFract="0.08323331"
                           z3="7.52217"
                           zFract="0.58378257"/>
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                           x3="11.82646"
                           xFract="0.91783105"
                           y3="1.04272"
                           yFract="0.08092369"
                           z3="5.3844"
                           zFract="0.41787395"/>
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                           xFract="0.74936291"
                           y3="3.18164"
                           yFract="0.24692156"
                           z3="5.4313"
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                           xFract="0.91676627"
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                           yFract="0.91609108"
                           z3="11.84405"
                           zFract="0.91919618"/>
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                           y3="11.81117"
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                           yFract="0.75010795"
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                           z3="1.07342"
                           zFract="0.08330626"/>
                     <atom elementType="Cu"
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                           x3="11.79054"
                           xFract="0.91504336"
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                           yFract="0.0866636"
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                     <atom elementType="Cu"
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                           xFract="0.74768424"
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                           yFract="0.08811953"
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                           zFract="0.24532283"/>
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                           xFract="0.5795599"
                           y3="11.85192"
                           yFract="0.91980696"
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                           zFract="0.91910849"/>
                     <atom elementType="Cu"
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                           xFract="0.41570324"
                           y3="11.77077"
                           yFract="0.91350905"
                           z3="9.64694"
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                     <atom elementType="Cu"
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                           xFract="0.57880555"
                           y3="9.7301"
                           yFract="0.75513619"
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                           xFract="0.4144716"
                           y3="9.75091"
                           yFract="0.75675122"
                           z3="11.76913"
                           zFract="0.91338177"/>
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                           xFract="0.5777105"
                           y3="11.82739"
                           yFract="0.91790323"
                           z3="7.50204"
                           zFract="0.58222032"/>
                     <atom elementType="Cu"
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                           xFract="0.41563029"
                           y3="11.80513"
                           yFract="0.91617567"
                           z3="5.3717"
                           zFract="0.41688832"/>
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                           xFract="0.58128902"
                           y3="9.68621"
                           yFract="0.75172996"
                           z3="5.38051"
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                     <atom elementType="Cu"
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                           xFract="0.42151222"
                           y3="9.62711"
                           yFract="0.74714331"
                           z3="7.53708"
                           zFract="0.58493971"/>
                     <atom elementType="Cu"
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                           xFract="0.58451442"
                           y3="11.73073"
                           yFract="0.91040161"
                           z3="3.24287"
                           zFract="0.25167352"/>
                     <atom elementType="Cu"
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                           xFract="0.41878196"
                           y3="11.82441"
                           yFract="0.91767196"
                           z3="1.05513"
                           zFract="0.08188681"/>
                     <atom elementType="Cu"
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                           xFract="0.91772318"
                           y3="3.25429"
                           yFract="0.2525598"
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                           zFract="0.25345307"/>
                     <atom elementType="Cu"
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                           xFract="0.58576934"
                           y3="9.63648"
                           yFract="0.7478705"
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                     <atom elementType="Cu"
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                           xFract="0.58472241"
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                           yFract="0.58738903"
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                     <atom elementType="Cu"
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                           xFract="0.41245146"
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                           yFract="0.58445078"
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                           xFract="0.58189203"
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                           yFract="0.41795544"
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                           xFract="0.58042524"
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                           yFract="0.58249427"
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                           xFract="0.41906601"
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                           xFract="0.42126465"
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                           xFract="0.42320719"
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                           xFract="0.91795367"
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               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="1.06754"
                           xFract="0.08284993"
                           y3="0.99259"
                           yFract="0.07703319"
                           z3="3.21086"
                           zFract="0.24918928"/>
                     <atom elementType="Cu"
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                           x3="9.67353"
                           xFract="0.75074589"
                           y3="3.23977"
                           yFract="0.25143293"
                           z3="1.07392"
                           zFract="0.08334507"/>
                     <atom elementType="Cu"
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                           xFract="0.91493006"
                           y3="1.11999"
                           yFract="0.08692048"
                           z3="1.01777"
                           zFract="0.07898736"/>
                     <atom elementType="Cu"
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                           x3="9.63098"
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                           y3="1.13992"
                           yFract="0.08846721"
                           z3="3.15662"
                           zFract="0.2449798"/>
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                           xFract="0.57918894"
                           y3="11.85452"
                           yFract="0.92000874"
                           z3="11.84466"
                           zFract="0.91924352"/>
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                           y3="11.76797"
                           yFract="0.91329175"
                           z3="9.64484"
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                           xFract="0.57848115"
                           y3="9.73488"
                           yFract="0.75550716"
                           z3="9.64515"
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                     <atom elementType="Cu"
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                           xFract="0.41426904"
                           y3="9.75793"
                           yFract="0.75729603"
                           z3="11.76579"
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                     <atom elementType="Cu"
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                           xFract="0.57727046"
                           y3="11.82904"
                           yFract="0.91803128"
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                           zFract="0.58214892"/>
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                           xFract="0.41559459"
                           y3="11.80405"
                           yFract="0.91609185"
                           z3="5.37239"
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                           xFract="0.58118269"
                           y3="9.68725"
                           yFract="0.75181067"
                           z3="5.38061"
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                           y3="9.62463"
                           yFract="0.74695084"
                           z3="7.53818"
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                           xFract="0.58462695"
                           y3="11.72412"
                           yFract="0.90988862"
                           z3="3.24468"
                           zFract="0.25181399"/>
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                           xFract="0.41896434"
                           y3="11.8254"
                           yFract="0.91774879"
                           z3="1.05354"
                           zFract="0.08176341"/>
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                           x3="11.82625"
                           xFract="0.91781476"
                           y3="3.25706"
                           yFract="0.25277478"
                           z3="3.26959"
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                           xFract="0.58598664"
                           y3="9.63399"
                           yFract="0.74767726"
                           z3="1.0600"
                           zFract="0.08226476"/>
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                           xFract="0.58477208"
                           y3="7.57218"
                           yFract="0.58766376"
                           z3="11.82271"
                           zFract="0.91754002"/>
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                           xFract="0.41208437"
                           y3="7.53223"
                           yFract="0.58456331"
                           z3="9.69267"
                           zFract="0.75223131"/>
                     <atom elementType="Cu"
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                           xFract="0.58174846"
                           y3="5.33108"
                           yFract="0.41373587"
                           z3="9.58623"
                           zFract="0.74397069"/>
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                           x3="5.37098"
                           xFract="0.41683244"
                           y3="5.38651"
                           yFract="0.4180377"
                           z3="11.75454"
                           zFract="0.91224947"/>
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                           xFract="0.58021647"
                           y3="7.50512"
                           yFract="0.58245935"
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                           y3="5.36503"
                           yFract="0.41637068"
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                           xFract="0.42167908"
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                           yFract="0.25456831"
                           z3="9.60384"
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                           xFract="0.42372095"
                           y3="9.59609"
                           yFract="0.7447359"
                           z3="3.1817"
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                           xFract="0.74993954"
                           y3="1.07048"
                           yFract="0.0830781"
                           z3="7.52493"
                           zFract="0.58399677"/>
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                           x3="11.82971"
                           xFract="0.91808328"
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                           yFract="0.08044795"
                           z3="5.3867"
                           zFract="0.41805245"/>
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                           y3="3.17444"
                           yFract="0.24636278"
                           z3="5.44254"
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                           xFract="0.91664908"
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                           yFract="0.91585747"
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                           zFract="0.91952835"/>
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                           z3="9.64409"
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                     <atom elementType="Cu"
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                           xFract="0.91935373"
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                           z3="1.07452"
                           zFract="0.08339163"/>
                     <atom elementType="Cu"
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                           xFract="0.91481752"
                           y3="1.12334"
                           yFract="0.08718047"
                           z3="1.01322"
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                     <atom elementType="Cu"
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                           xFract="0.74718833"
                           y3="1.14442"
                           yFract="0.08881645"
                           z3="3.15219"
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                     <atom elementType="Cu"
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                           xFract="0.57879857"
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                           yFract="0.92020742"
                           z3="11.8463"
                           zFract="0.9193708"/>
                     <atom elementType="Cu"
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                           xFract="0.4154223"
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                           yFract="0.91307755"
                           z3="9.64255"
                           zFract="0.74834158"/>
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                           xFract="0.57815907"
                           y3="9.73963"
                           yFract="0.7558758"
                           z3="9.64291"
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                           xFract="0.41405795"
                           y3="9.76509"
                           yFract="0.7578517"
                           z3="11.76239"
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                           xFract="0.57682421"
                           y3="11.8308"
                           yFract="0.91816787"
                           z3="7.50023"
                           zFract="0.58207984"/>
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                           xFract="0.41556665"
                           y3="11.80284"
                           yFract="0.91599795"
                           z3="5.37318"
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                           xFract="0.58108568"
                           y3="9.68817"
                           yFract="0.75188207"
                           z3="5.38054"
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                     <atom elementType="Cu"
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                           xFract="0.42243343"
                           y3="9.62217"
                           yFract="0.74675993"
                           z3="7.5392"
                           zFract="0.58510424"/>
                     <atom elementType="Cu"
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                           xFract="0.58474569"
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                           yFract="0.90936322"
                           z3="3.24653"
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                     <atom elementType="Cu"
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                           xFract="0.41915371"
                           y3="11.82639"
                           yFract="0.91782562"
                           z3="1.05189"
                           zFract="0.08163536"/>
                     <atom elementType="Cu"
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                           xFract="0.91790866"
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                           yFract="0.25299519"
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                           zFract="0.25404988"/>
                     <atom elementType="Cu"
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                           xFract="0.58621171"
                           y3="9.63141"
                           yFract="0.74747703"
                           z3="1.05865"
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                     <atom elementType="Cu"
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                           xFract="0.58481088"
                           y3="7.57566"
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                           z3="11.82265"
                           zFract="0.91753537"/>
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                           xFract="0.41170564"
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                           yFract="0.58468283"
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                           zFract="0.75238886"/>
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                           xFract="0.58159712"
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                           yFract="0.41353254"
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                     <atom elementType="Cu"
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                           xFract="0.41683632"
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                           yFract="0.41811764"
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                     <atom elementType="Cu"
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                           xFract="0.58000926"
                           y3="7.50475"
                           yFract="0.58243063"
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                     <atom elementType="Cu"
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                           xFract="0.58223584"
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                           xFract="0.41933221"
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                           yFract="0.41538117"
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                           xFract="0.58492729"
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                           yFract="0.58134024"
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                           xFract="0.58028321"
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                           z3="9.5996"
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                           xFract="0.91822065"
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               <molecule id="calculation.position.17">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.0688"
                           xFract="0.08294771"
                           y3="0.98173"
                           yFract="0.07619036"
                           z3="3.20743"
                           zFract="0.24892308"/>
                     <atom elementType="Cu"
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                           x3="9.6761"
                           xFract="0.75094534"
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                           yFract="0.25158039"
                           z3="1.07522"
                           zFract="0.08344596"/>
                     <atom elementType="Cu"
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                           x3="11.78619"
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                           yFract="0.08744511"
                           z3="1.00851"
                           zFract="0.07826871"/>
                     <atom elementType="Cu"
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                           x3="9.62419"
                           xFract="0.7469167"
                           y3="1.14894"
                           yFract="0.08916724"
                           z3="3.14773"
                           zFract="0.24428987"/>
                     <atom elementType="Cu"
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                           xFract="0.5783888"
                           y3="11.8596"
                           yFract="0.92040299"
                           z3="11.84786"
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                     <atom elementType="Cu"
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                           xFract="0.4152601"
                           y3="11.76246"
                           yFract="0.91286412"
                           z3="9.64007"
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                           xFract="0.577837"
                           y3="9.74438"
                           yFract="0.75624443"
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                     <atom elementType="Cu"
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                           xFract="0.41383521"
                           y3="9.77241"
                           yFract="0.75841979"
                           z3="11.75894"
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                           xFract="0.57637098"
                           y3="11.83268"
                           yFract="0.91831378"
                           z3="7.49938"
                           zFract="0.58201388"/>
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                           xFract="0.41554725"
                           y3="11.8015"
                           yFract="0.91589395"
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                           xFract="0.58099799"
                           y3="9.68897"
                           yFract="0.75194416"
                           z3="5.3803"
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                           xFract="0.42292547"
                           y3="9.61975"
                           yFract="0.74657212"
                           z3="7.54014"
                           zFract="0.58517719"/>
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                           y3="11.71041"
                           yFract="0.90882461"
                           z3="3.24843"
                           zFract="0.25210502"/>
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                           xFract="0.41934928"
                           y3="11.82739"
                           yFract="0.91790323"
                           z3="1.0502"
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                           x3="11.82872"
                           xFract="0.91800645"
                           y3="3.26282"
                           yFract="0.2532218"
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                           xFract="0.58644453"
                           y3="9.62873"
                           yFract="0.74726904"
                           z3="1.05724"
                           zFract="0.08205056"/>
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                           xFract="0.58483727"
                           y3="7.57907"
                           yFract="0.58819848"
                           z3="11.82241"
                           zFract="0.91751674"/>
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                           x3="5.29986"
                           xFract="0.41131294"
                           y3="7.53539"
                           yFract="0.58480855"
                           z3="9.69677"
                           zFract="0.75254951"/>
                     <atom elementType="Cu"
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                           xFract="0.58143725"
                           y3="5.32582"
                           yFract="0.41332765"
                           z3="9.57471"
                           zFract="0.74307664"/>
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                           x3="5.37107"
                           xFract="0.41683943"
                           y3="5.38855"
                           yFract="0.41819602"
                           z3="11.74599"
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                           y3="7.50445"
                           yFract="0.58240735"
                           z3="7.5160"
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                           yFract="0.25520314"
                           z3="9.59532"
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                           xFract="0.42477332"
                           y3="9.58424"
                           yFract="0.74381625"
                           z3="3.17626"
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                           x3="9.66057"
                           xFract="0.74974009"
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                           yFract="0.08286079"
                           z3="7.52849"
                           zFract="0.58427305"/>
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                           x3="11.83336"
                           xFract="0.91836655"
                           y3="1.02992"
                           yFract="0.07993031"
                           z3="5.38892"
                           zFract="0.41822474"/>
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                           xFract="0.74914949"
                           y3="3.16683"
                           yFract="0.24577218"
                           z3="5.45438"
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                           xFract="0.91647058"
                           y3="11.7972"
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                           zFract="0.91983024"/>
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                           yFract="0.91357036"
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                           z3="1.02502"
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                           y3="3.24257"
                           yFract="0.25165023"
                           z3="1.07602"
                           zFract="0.08350805"/>
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                           x3="11.78474"
                           xFract="0.91459324"
                           y3="1.13023"
                           yFract="0.08771519"
                           z3="1.00364"
                           zFract="0.07789076"/>
                     <atom elementType="Cu"
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                           xFract="0.74662877"
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                           yFract="0.08952191"
                           z3="3.14321"
                           zFract="0.24393908"/>
                     <atom elementType="Cu"
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                           xFract="0.57795729"
                           y3="11.86211"
                           yFract="0.92059779"
                           z3="11.84935"
                           zFract="0.91960751"/>
                     <atom elementType="Cu"
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                           xFract="0.41508315"
                           y3="11.75974"
                           yFract="0.91265303"
                           z3="9.63739"
                           zFract="0.74794113"/>
                     <atom elementType="Cu"
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                           xFract="0.5775157"
                           y3="9.74914"
                           yFract="0.75661385"
                           z3="9.63781"
                           zFract="0.74797372"/>
                     <atom elementType="Cu"
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                           xFract="0.41360161"
                           y3="9.77991"
                           yFract="0.75900186"
                           z3="11.75543"
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                     <atom elementType="Cu"
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                           xFract="0.57590844"
                           y3="11.8347"
                           yFract="0.91847055"
                           z3="7.49856"
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                     <atom elementType="Cu"
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                           xFract="0.41553716"
                           y3="11.80001"
                           yFract="0.91577831"
                           z3="5.37507"
                           zFract="0.41714986"/>
                     <atom elementType="Cu"
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                           xFract="0.5809196"
                           y3="9.68963"
                           yFract="0.75199538"
                           z3="5.37988"
                           zFract="0.41752316"/>
                     <atom elementType="Cu"
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                           xFract="0.42344156"
                           y3="9.61733"
                           yFract="0.7463843"
                           z3="7.54101"
                           zFract="0.58524471"/>
                     <atom elementType="Cu"
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                           xFract="0.5850018"
                           y3="11.70327"
                           yFract="0.90827049"
                           z3="3.2504"
                           zFract="0.25225791"/>
                     <atom elementType="Cu"
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                           xFract="0.41955339"
                           y3="11.8284"
                           yFract="0.91798161"
                           z3="1.04844"
                           zFract="0.08136761"/>
                     <atom elementType="Cu"
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                           xFract="0.91810734"
                           y3="3.26584"
                           yFract="0.25345618"
                           z3="3.28167"
                           zFract="0.25468472"/>
                     <atom elementType="Cu"
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                           xFract="0.5866859"
                           y3="9.62596"
                           yFract="0.74705406"
                           z3="1.05576"
                           zFract="0.0819357"/>
                     <atom elementType="Cu"
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                           xFract="0.58485201"
                           y3="7.58243"
                           yFract="0.58845924"
                           z3="11.8220"
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                     <atom elementType="Cu"
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                           xFract="0.41090628"
                           y3="7.5371"
                           yFract="0.58494126"
                           z3="9.69887"
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                     <atom elementType="Cu"
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                           xFract="0.58126806"
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                           yFract="0.41312044"
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                     <atom elementType="Cu"
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                           xFract="0.41684176"
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                           z3="11.74157"
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                     <atom elementType="Cu"
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                           xFract="0.5795956"
                           y3="7.50424"
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                           xFract="0.58205734"
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                           zFract="0.41406338"/>
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                           xFract="0.41956736"
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                     <atom elementType="Cu"
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                           xFract="0.58523772"
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                           yFract="0.58026071"
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                     <atom elementType="Cu"
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                           xFract="0.41707536"
                           y3="7.4889"
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                           xFract="0.58119511"
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                           yFract="0.4170513"
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                           xFract="0.41953244"
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                           yFract="0.41700008"
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                           zFract="0.92172388"/>
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                           yFract="0.25552444"
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                           xFract="0.42531425"
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                           xFract="0.74961514"
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                           yFract="0.07965247"
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                           xFract="0.74909283"
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                           xFract="0.9163565"
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                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.07081"
                           xFract="0.08310371"
                           y3="0.97079"
                           yFract="0.07534133"
                           z3="3.20328"
                           zFract="0.24860101"/>
                     <atom elementType="Cu"
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                           x3="9.67911"
                           xFract="0.75117894"
                           y3="3.24345"
                           yFract="0.25171853"
                           z3="1.07693"
                           zFract="0.08357867"/>
                     <atom elementType="Cu"
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                           x3="11.7833"
                           xFract="0.91448148"
                           y3="1.1338"
                           yFract="0.08799225"
                           z3="0.99859"
                           zFract="0.07749884"/>
                     <atom elementType="Cu"
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                           x3="9.61655"
                           xFract="0.74632377"
                           y3="1.15813"
                           yFract="0.08988046"
                           z3="3.13863"
                           zFract="0.24358363"/>
                     <atom elementType="Cu"
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                           x3="7.44128"
                           xFract="0.57750484"
                           y3="11.86461"
                           yFract="0.92079181"
                           z3="11.85078"
                           zFract="0.91971849"/>
                     <atom elementType="Cu"
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                           x3="5.34594"
                           xFract="0.41488913"
                           y3="11.75703"
                           yFract="0.91244271"
                           z3="9.63449"
                           zFract="0.74771606"/>
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                           xFract="0.57719363"
                           y3="9.7539"
                           yFract="0.75698327"
                           z3="9.63494"
                           zFract="0.74775099"/>
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                           x3="5.32617"
                           xFract="0.41335482"
                           y3="9.78761"
                           yFract="0.75959944"
                           z3="11.75185"
                           zFract="0.9120407"/>
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                           x3="7.41463"
                           xFract="0.57543658"
                           y3="11.83686"
                           yFract="0.91863818"
                           z3="7.49777"
                           zFract="0.58188893"/>
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                           x3="5.35426"
                           xFract="0.41553483"
                           y3="11.79838"
                           yFract="0.91565181"
                           z3="5.37619"
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                           x3="7.48438"
                           xFract="0.58084975"
                           y3="9.69015"
                           yFract="0.75203574"
                           z3="5.37928"
                           zFract="0.41747659"/>
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                           x3="5.4631"
                           xFract="0.42398172"
                           y3="9.61493"
                           yFract="0.74619804"
                           z3="7.54181"
                           zFract="0.5853068"/>
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                           xFract="0.58514149"
                           y3="11.69592"
                           yFract="0.90770007"
                           z3="3.25244"
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                           xFract="0.41976526"
                           y3="11.82942"
                           yFract="0.91806077"
                           z3="1.04662"
                           zFract="0.08122636"/>
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                           id="a15"
                           x3="11.83137"
                           xFract="0.91821211"
                           y3="3.26896"
                           yFract="0.25369832"
                           z3="3.28598"
                           zFract="0.25501921"/>
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                           x3="7.5628"
                           xFract="0.58693579"
                           y3="9.6231"
                           yFract="0.7468321"
                           z3="1.05424"
                           zFract="0.08181774"/>
                     <atom elementType="Cu"
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                           x3="7.53597"
                           xFract="0.58485356"
                           y3="7.58573"
                           yFract="0.58871535"
                           z3="11.8214"
                           zFract="0.91743836"/>
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                           x3="5.28919"
                           xFract="0.41048486"
                           y3="7.5389"
                           yFract="0.58508096"
                           z3="9.70102"
                           zFract="0.75287934"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.48747"
                           xFract="0.58108956"
                           y3="5.32044"
                           yFract="0.41291012"
                           z3="9.56273"
                           zFract="0.74214689"/>
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                           id="a20"
                           x3="5.37113"
                           xFract="0.41684409"
                           y3="5.39049"
                           yFract="0.41834658"
                           z3="11.73703"
                           zFract="0.91089055"/>
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                           xFract="0.57938839"
                           y3="7.50411"
                           yFract="0.58238096"
                           z3="7.51745"
                           zFract="0.58341626"/>
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                           xFract="0.58196266"
                           y3="5.36432"
                           yFract="0.41631557"
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                           zFract="0.41389575"/>
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                           yFract="0.58007988"
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                           xFract="0.41700629"
                           y3="7.48819"
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                           xFract="0.58108491"
                           y3="5.37378"
                           yFract="0.41704975"
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                           yFract="0.24412456"
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                           xFract="0.42351995"
                           y3="3.29668"
                           yFract="0.25584962"
                           z3="9.58658"
                           zFract="0.74399785"/>
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                           xFract="0.42586682"
                           y3="9.57131"
                           yFract="0.74281277"
                           z3="3.17078"
                           zFract="0.24607874"/>
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                           x3="9.65711"
                           xFract="0.74947156"
                           y3="1.06403"
                           yFract="0.08257752"
                           z3="7.53294"
                           zFract="0.58461841"/>
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                           x3="11.83749"
                           xFract="0.91868707"
                           y3="1.02258"
                           yFract="0.07936066"
                           z3="5.39108"
                           zFract="0.41839237"/>
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                           x3="9.65148"
                           xFract="0.74903463"
                           y3="3.15872"
                           yFract="0.24514278"
                           z3="5.46696"
                           zFract="0.42428129"/>
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                           x3="11.80575"
                           xFract="0.91622379"
                           y3="11.79241"
                           yFract="0.91518849"
                           z3="11.85572"
                           zFract="0.92010187"/>
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                           xFract="0.75753428"
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                           yFract="0.91674919"
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                           zFract="0.74783713"/>
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                           yFract="0.75008622"
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                           yFract="0.91678024"
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                           xFract="0.75017004"
                           y3="11.76749"
                           yFract="0.91325449"
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                           zFract="0.24841863"/>
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                           xFract="0.75130932"
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                           yFract="0.2517845"
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                           yFract="0.08827552"
                           z3="0.99336"
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                           xFract="0.74600092"
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                           yFract="0.09024522"
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                           zFract="0.24322198"/>
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                           xFract="0.57703143"
                           y3="11.86714"
                           yFract="0.92098816"
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                           xFract="0.41467959"
                           y3="11.75433"
                           yFract="0.91223317"
                           z3="9.63138"
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                           xFract="0.57687"
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                           xFract="0.41309405"
                           y3="9.79552"
                           yFract="0.76021332"
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                           xFract="0.57495385"
                           y3="11.83917"
                           yFract="0.91881745"
                           z3="7.49702"
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                           xFract="0.41554182"
                           y3="11.7966"
                           yFract="0.91551367"
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                     <atom elementType="Cu"
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                           y3="9.69054"
                           yFract="0.75206601"
                           z3="5.37848"
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                           xFract="0.42454826"
                           y3="9.61252"
                           yFract="0.74601101"
                           z3="7.54254"
                           zFract="0.58536345"/>
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                           xFract="0.58528895"
                           y3="11.68835"
                           yFract="0.90711258"
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                     <atom elementType="Cu"
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                           xFract="0.41998644"
                           y3="11.83044"
                           yFract="0.91813993"
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                           xFract="0.91832154"
                           y3="3.27219"
                           yFract="0.25394899"
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                           zFract="0.25536534"/>
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                           xFract="0.58719345"
                           y3="9.62015"
                           yFract="0.74660316"
                           z3="1.05266"
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                     <atom elementType="Cu"
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                           xFract="0.58484192"
                           y3="7.58898"
                           yFract="0.58896758"
                           z3="11.82061"
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                           xFract="0.41004638"
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                           yFract="0.58522764"
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                           xFract="0.58090097"
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                           yFract="0.41269825"
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                           xFract="0.57918118"
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                           yFract="0.58237864"
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                           xFract="0.41692247"
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                           xFract="0.58097781"
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.07361"
                           xFract="0.08332101"
                           y3="0.95967"
                           yFract="0.07447832"
                           z3="3.19838"
                           zFract="0.24822073"/>
                     <atom elementType="Cu"
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                           x3="9.68259"
                           xFract="0.75144902"
                           y3="3.24515"
                           yFract="0.25185046"
                           z3="1.07906"
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                     <atom elementType="Cu"
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                           xFract="0.91425642"
                           y3="1.14121"
                           yFract="0.08856733"
                           z3="0.98793"
                           zFract="0.07667153"/>
                     <atom elementType="Cu"
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                           x3="9.60801"
                           xFract="0.745661"
                           y3="1.16762"
                           yFract="0.09061696"
                           z3="3.1292"
                           zFract="0.24285179"/>
                     <atom elementType="Cu"
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                           xFract="0.57653784"
                           y3="11.8697"
                           yFract="0.92118683"
                           z3="11.85353"
                           zFract="0.91993191"/>
                     <atom elementType="Cu"
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                           xFract="0.41445297"
                           y3="11.75162"
                           yFract="0.91202285"
                           z3="9.62805"
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                           xFract="0.57654482"
                           y3="9.76352"
                           yFract="0.75772986"
                           z3="9.62851"
                           zFract="0.74725196"/>
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                           xFract="0.41281854"
                           y3="9.80364"
                           yFract="0.7608435"
                           z3="11.74449"
                           zFract="0.9114695"/>
                     <atom elementType="Cu"
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                           x3="7.40205"
                           xFract="0.57446026"
                           y3="11.84164"
                           yFract="0.91900915"
                           z3="7.4963"
                           zFract="0.58177484"/>
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                           xFract="0.41555734"
                           y3="11.79467"
                           yFract="0.91536389"
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                           xFract="0.5807411"
                           y3="9.69078"
                           yFract="0.75208463"
                           z3="5.37747"
                           zFract="0.41733612"/>
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                           xFract="0.42514041"
                           y3="9.6101"
                           yFract="0.7458232"
                           z3="7.54321"
                           zFract="0.58541545"/>
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                           xFract="0.58544494"
                           y3="11.68054"
                           yFract="0.90650645"
                           z3="3.25675"
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                           xFract="0.42021616"
                           y3="11.83148"
                           yFract="0.91822065"
                           z3="1.0428"
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                           x3="11.83423"
                           xFract="0.91843407"
                           y3="3.27553"
                           yFract="0.2542082"
                           z3="3.29507"
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                           xFract="0.58745887"
                           y3="9.61711"
                           yFract="0.74636723"
                           z3="1.05106"
                           zFract="0.08157094"/>
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                           x3="7.53551"
                           xFract="0.58481786"
                           y3="7.59218"
                           yFract="0.58921592"
                           z3="11.8196"
                           zFract="0.91729866"/>
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                           x3="5.2777"
                           xFract="0.40959315"
                           y3="7.54276"
                           yFract="0.58538052"
                           z3="9.70549"
                           zFract="0.75322625"/>
                     <atom elementType="Cu"
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                           x3="7.48247"
                           xFract="0.58070152"
                           y3="5.31493"
                           yFract="0.4124825"
                           z3="9.55017"
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                           xFract="0.41684797"
                           y3="5.39237"
                           yFract="0.41849249"
                           z3="11.72754"
                           zFract="0.91015404"/>
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                           z3="7.5194"
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                           z3="5.32864"
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                           y3="7.4872"
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                           xFract="0.42457076"
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                           yFract="0.25651084"
                           z3="9.57757"
                           zFract="0.7432986"/>
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                           xFract="0.42700922"
                           y3="9.55713"
                           yFract="0.74171229"
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                           xFract="0.74913164"
                           y3="1.0595"
                           yFract="0.08222596"
                           z3="7.53827"
                           zFract="0.58503206"/>
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                           x3="11.84217"
                           xFract="0.91905028"
                           y3="1.01447"
                           yFract="0.07873126"
                           z3="5.39316"
                           zFract="0.4185538"/>
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                           xFract="0.74891201"
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                           yFract="0.24446837"
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                           zFract="0.42532512"/>
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                           xFract="0.91590404"
                           y3="11.78659"
                           yFract="0.91473681"
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                           zFract="0.92034401"/>
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                           yFract="0.91680274"
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                           z3="7.57603"
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                           y3="0.95403"
                           yFract="0.07404061"
                           z3="3.19566"
                           zFract="0.24800963"/>
                     <atom elementType="Cu"
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                           x3="9.6845"
                           xFract="0.75159725"
                           y3="3.24598"
                           yFract="0.25191488"
                           z3="1.08027"
                           zFract="0.08383788"/>
                     <atom elementType="Cu"
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                           xFract="0.91414311"
                           y3="1.14507"
                           yFract="0.0888669"
                           z3="0.98231"
                           zFract="0.07623538"/>
                     <atom elementType="Cu"
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                           xFract="0.74530555"
                           y3="1.17251"
                           yFract="0.09099647"
                           z3="3.12433"
                           zFract="0.24247383"/>
                     <atom elementType="Cu"
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                           xFract="0.57602485"
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                           yFract="0.92139094"
                           z3="11.85489"
                           zFract="0.92003746"/>
                     <atom elementType="Cu"
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                           xFract="0.41421006"
                           y3="11.7489"
                           yFract="0.91181176"
                           z3="9.62451"
                           zFract="0.74694153"/>
                     <atom elementType="Cu"
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                           xFract="0.57621732"
                           y3="9.76838"
                           yFract="0.75810703"
                           z3="9.62496"
                           zFract="0.74697646"/>
                     <atom elementType="Cu"
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                           xFract="0.41252829"
                           y3="9.81196"
                           yFract="0.7614892"
                           z3="11.74072"
                           zFract="0.91117692"/>
                     <atom elementType="Cu"
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                           xFract="0.57395581"
                           y3="11.84426"
                           yFract="0.91921248"
                           z3="7.49561"
                           zFract="0.58172129"/>
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                           xFract="0.41558062"
                           y3="11.79259"
                           yFract="0.91520246"
                           z3="5.38021"
                           zFract="0.41754877"/>
                     <atom elementType="Cu"
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                           xFract="0.58070152"
                           y3="9.69087"
                           yFract="0.75209162"
                           z3="5.37626"
                           zFract="0.41724222"/>
                     <atom elementType="Cu"
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                           xFract="0.42575817"
                           y3="9.60766"
                           yFract="0.74563383"
                           z3="7.54382"
                           zFract="0.58546279"/>
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                           xFract="0.58561024"
                           y3="11.67249"
                           yFract="0.90588171"
                           z3="3.25902"
                           zFract="0.25292689"/>
                     <atom elementType="Cu"
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                           xFract="0.4204552"
                           y3="11.83253"
                           yFract="0.91830214"
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                           zFract="0.08077391"/>
                     <atom elementType="Cu"
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                           xFract="0.91855126"
                           y3="3.27899"
                           yFract="0.25447673"
                           z3="3.29984"
                           zFract="0.25609486"/>
                     <atom elementType="Cu"
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                           xFract="0.5877305"
                           y3="9.61401"
                           yFract="0.74612664"
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                           zFract="0.08144444"/>
                     <atom elementType="Cu"
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                           xFract="0.58477906"
                           y3="7.59532"
                           yFract="0.58945961"
                           z3="11.81839"
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                     <atom elementType="Cu"
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                           xFract="0.40912362"
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                           yFract="0.58553962"
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                           xFract="0.58049276"
                           y3="5.31212"
                           yFract="0.41226442"
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                     <atom elementType="Cu"
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                           xFract="0.41685107"
                           y3="5.3933"
                           yFract="0.41856466"
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                     <atom elementType="Cu"
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                           xFract="0.57876442"
                           y3="7.50427"
                           yFract="0.58239338"
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                           zFract="0.41336491"/>
                     <atom elementType="Cu"
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                           xFract="0.41995695"
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                           yFract="0.41409132"
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                           xFract="0.58600993"
                           y3="7.46749"
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                           xFract="0.41670672"
                           y3="7.48693"
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                           xFract="0.58077603"
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                           xFract="0.42023479"
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                           xFract="0.57888394"
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                           xFract="0.42513187"
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                           yFract="0.25684766"
                           z3="9.57295"
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                           xFract="0.42759904"
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                           xFract="0.91924896"
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                           xFract="0.91571623"
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                           zFract="0.74576965"/>
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                     <bond atomRefs2="a98 a140" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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                     <atomArray count="108 54" elementType="Cu O"/>
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               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           x3="1.07718"
                           xFract="0.08359807"
                           y3="0.94832"
                           yFract="0.07359747"
                           z3="3.19276"
                           zFract="0.24778457"/>
                     <atom elementType="Cu"
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                           x3="9.68652"
                           xFract="0.75175402"
                           y3="3.24682"
                           yFract="0.25198007"
                           z3="1.08157"
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                     <atom elementType="Cu"
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                           x3="11.77748"
                           xFract="0.9140298"
                           y3="1.14902"
                           yFract="0.08917345"
                           z3="0.9765"
                           zFract="0.07578447"/>
                     <atom elementType="Cu"
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                           x3="9.59865"
                           xFract="0.74493458"
                           y3="1.1775"
                           yFract="0.09138373"
                           z3="3.11935"
                           zFract="0.24208734"/>
                     <atom elementType="Cu"
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                           x3="7.41538"
                           xFract="0.57549478"
                           y3="11.87504"
                           yFract="0.92160126"
                           z3="11.85627"
                           zFract="0.92014456"/>
                     <atom elementType="Cu"
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                           x3="5.33387"
                           xFract="0.4139524"
                           y3="11.74617"
                           yFract="0.91159989"
                           z3="9.62077"
                           zFract="0.74665128"/>
                     <atom elementType="Cu"
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                           x3="7.42045"
                           xFract="0.57588826"
                           y3="9.77328"
                           yFract="0.75848731"
                           z3="9.62119"
                           zFract="0.74668387"/>
                     <atom elementType="Cu"
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                           x3="5.31158"
                           xFract="0.41222251"
                           y3="9.82046"
                           yFract="0.76214887"
                           z3="11.73691"
                           zFract="0.91088123"/>
                     <atom elementType="Cu"
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                           x3="7.38891"
                           xFract="0.57344049"
                           y3="11.84704"
                           yFract="0.91942823"
                           z3="7.49495"
                           zFract="0.58167007"/>
                     <atom elementType="Cu"
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                           x3="5.35524"
                           xFract="0.41561089"
                           y3="11.79037"
                           yFract="0.91503017"
                           z3="5.38177"
                           zFract="0.41766984"/>
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                           x3="7.48209"
                           xFract="0.58067203"
                           y3="9.69082"
                           yFract="0.75208774"
                           z3="5.37485"
                           zFract="0.41713279"/>
                     <atom elementType="Cu"
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                           x3="5.49426"
                           xFract="0.42639999"
                           y3="9.6052"
                           yFract="0.74544292"
                           z3="7.54439"
                           zFract="0.58550703"/>
                     <atom elementType="Cu"
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                           xFract="0.58578409"
                           y3="11.66423"
                           yFract="0.90524066"
                           z3="3.26136"
                           zFract="0.25310849"/>
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                           x3="5.42086"
                           xFract="0.42070354"
                           y3="11.83358"
                           yFract="0.91838362"
                           z3="1.03871"
                           zFract="0.08061248"/>
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                           x3="11.83729"
                           xFract="0.91867155"
                           y3="3.28254"
                           yFract="0.25475224"
                           z3="3.30477"
                           zFract="0.25647747"/>
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                           x3="7.57661"
                           xFract="0.58800756"
                           y3="9.61086"
                           yFract="0.74588218"
                           z3="1.0478"
                           zFract="0.08131794"/>
                     <atom elementType="Cu"
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                           x3="7.53434"
                           xFract="0.58472706"
                           y3="7.59839"
                           yFract="0.58969787"
                           z3="11.81697"
                           zFract="0.91709455"/>
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                           x3="5.26542"
                           xFract="0.40864012"
                           y3="7.54693"
                           yFract="0.58570415"
                           z3="9.71025"
                           zFract="0.75359566"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.47695"
                           xFract="0.58027312"
                           y3="5.30928"
                           yFract="0.41204401"
                           z3="9.53702"
                           zFract="0.74015158"/>
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                           x3="5.37127"
                           xFract="0.41685495"
                           y3="5.39423"
                           yFract="0.41863684"
                           z3="11.71746"
                           zFract="0.90937175"/>
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                           xFract="0.5785541"
                           y3="7.50451"
                           yFract="0.58241201"
                           z3="7.52186"
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                           y3="5.36371"
                           yFract="0.41626823"
                           z3="5.32389"
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                           y3="5.33213"
                           yFract="0.41381736"
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                           y3="7.48681"
                           yFract="0.58103834"
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                           xFract="0.5806829"
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                           yFract="0.41697757"
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                           y3="5.37181"
                           yFract="0.41689686"
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                           yFract="0.24251341"
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                           zFract="0.92365167"/>
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                           xFract="0.42571471"
                           y3="3.31392"
                           yFract="0.25718758"
                           z3="9.56826"
                           zFract="0.74257607"/>
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                           xFract="0.42820128"
                           y3="9.54164"
                           yFract="0.74051013"
                           z3="3.15962"
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                           x3="9.6475"
                           xFract="0.74872575"
                           y3="1.05415"
                           yFract="0.08181075"
                           z3="7.54442"
                           zFract="0.58550935"/>
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                           x3="11.84744"
                           xFract="0.91945927"
                           y3="1.00554"
                           yFract="0.07803822"
                           z3="5.39515"
                           zFract="0.41870824"/>
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                           x3="9.64819"
                           xFract="0.7487793"
                           y3="3.14076"
                           yFract="0.24374894"
                           z3="5.49472"
                           zFract="0.42643569"/>
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                           x3="11.79655"
                           xFract="0.91550979"
                           y3="11.7797"
                           yFract="0.91420209"
                           z3="11.86159"
                           zFract="0.92055743"/>
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                           xFract="0.75944578"
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                           yFract="0.91686483"
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                           zFract="0.7470789"/>
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                           y3="9.66454"
                           yFract="0.75004819"
                           z3="9.60618"
                           zFract="0.74551897"/>
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                           xFract="0.745862"
                           y3="9.61825"
                           yFract="0.7464557"
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                           y3="11.84671"
                           yFract="0.91940262"
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                           yFract="0.92550185"
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                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.07923"
                           xFract="0.08375717"
                           y3="0.94257"
                           yFract="0.07315122"
                           z3="3.18971"
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                     <atom elementType="Cu"
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                           xFract="0.75191855"
                           y3="3.24766"
                           yFract="0.25204526"
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                           zFract="0.08404587"/>
                     <atom elementType="Cu"
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                           x3="11.77601"
                           xFract="0.91391572"
                           y3="1.15307"
                           yFract="0.08948776"
                           z3="0.97054"
                           zFract="0.07532193"/>
                     <atom elementType="Cu"
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                           xFract="0.74455042"
                           y3="1.1826"
                           yFract="0.09177954"
                           z3="3.11427"
                           zFract="0.24169309"/>
                     <atom elementType="Cu"
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                           xFract="0.5749523"
                           y3="11.87786"
                           yFract="0.92182012"
                           z3="11.8577"
                           zFract="0.92025554"/>
                     <atom elementType="Cu"
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                           x3="5.33037"
                           xFract="0.41368077"
                           y3="11.74343"
                           yFract="0.91138724"
                           z3="9.61685"
                           zFract="0.74634705"/>
                     <atom elementType="Cu"
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                           x3="7.4162"
                           xFract="0.57555842"
                           y3="9.7782"
                           yFract="0.75886915"
                           z3="9.61722"
                           zFract="0.74637577"/>
                     <atom elementType="Cu"
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                           x3="5.30744"
                           xFract="0.41190122"
                           y3="9.82913"
                           yFract="0.76282174"
                           z3="11.73307"
                           zFract="0.91058322"/>
                     <atom elementType="Cu"
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                           xFract="0.57291664"
                           y3="11.84996"
                           yFract="0.91965485"
                           z3="7.49432"
                           zFract="0.58162118"/>
                     <atom elementType="Cu"
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                           x3="5.35573"
                           xFract="0.41564892"
                           y3="11.78804"
                           yFract="0.91484934"
                           z3="5.38341"
                           zFract="0.41779712"/>
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                           x3="7.48184"
                           xFract="0.58065263"
                           y3="9.69062"
                           yFract="0.75207221"
                           z3="5.37323"
                           zFract="0.41700706"/>
                     <atom elementType="Cu"
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                           xFract="0.42706277"
                           y3="9.6027"
                           yFract="0.7452489"
                           z3="7.54493"
                           zFract="0.58554893"/>
                     <atom elementType="Cu"
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                           xFract="0.58596647"
                           y3="11.65577"
                           yFract="0.9045841"
                           z3="3.26378"
                           zFract="0.25329631"/>
                     <atom elementType="Cu"
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                           xFract="0.42095965"
                           y3="11.83465"
                           yFract="0.91846666"
                           z3="1.03659"
                           zFract="0.08044795"/>
                     <atom elementType="Cu"
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                           x3="11.83888"
                           xFract="0.91879495"
                           y3="3.28619"
                           yFract="0.25503551"
                           z3="3.30982"
                           zFract="0.25686939"/>
                     <atom elementType="Cu"
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                           xFract="0.58828773"
                           y3="9.60768"
                           yFract="0.74563538"
                           z3="1.04619"
                           zFract="0.08119299"/>
                     <atom elementType="Cu"
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                           xFract="0.58466187"
                           y3="7.6014"
                           yFract="0.58993147"
                           z3="11.81534"
                           zFract="0.91696805"/>
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                           xFract="0.4081442"
                           y3="7.54911"
                           yFract="0.58587334"
                           z3="9.71274"
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                           xFract="0.58004496"
                           y3="5.30641"
                           yFract="0.41182128"
                           z3="9.53024"
                           zFract="0.7396254"/>
                     <atom elementType="Cu"
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                           xFract="0.41686116"
                           y3="5.39517"
                           yFract="0.41870979"
                           z3="11.7122"
                           zFract="0.90896353"/>
                     <atom elementType="Cu"
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                           xFract="0.57834378"
                           y3="7.50482"
                           yFract="0.58243607"
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                           zFract="0.58386872"/>
                     <atom elementType="Cu"
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                           xFract="0.5814419"
                           y3="5.36356"
                           yFract="0.41625659"
                           z3="5.32142"
                           zFract="0.41298618"/>
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                           xFract="0.42011683"
                           y3="5.32842"
                           yFract="0.41352944"
                           z3="7.41654"
                           zFract="0.57558481"/>
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                           xFract="0.58648489"
                           y3="7.46294"
                           yFract="0.57918583"
                           z3="3.06174"
                           zFract="0.23761633"/>
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                           xFract="0.41642811"
                           y3="7.48684"
                           yFract="0.58104067"
                           z3="1.15851"
                           zFract="0.08990995"/>
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                           xFract="0.5805983"
                           y3="5.37234"
                           yFract="0.41693799"
                           z3="1.12868"
                           zFract="0.0875949"/>
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                           xFract="0.42058558"
                           y3="5.37125"
                           yFract="0.4168534"
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                           zFract="0.24283471"/>
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                           xFract="0.57836862"
                           y3="3.11929"
                           yFract="0.24208269"
                           z3="11.90694"
                           zFract="0.92407697"/>
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                           xFract="0.42632005"
                           y3="3.31834"
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                           zFract="0.7422082"/>
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                           xFract="0.42881283"
                           y3="9.53344"
                           yFract="0.73987375"
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                           zFract="0.24499377"/>
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                           xFract="0.74850146"
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                           yFract="0.08158259"
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                           zFract="0.58576857"/>
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                           xFract="0.91968123"
                           y3="1.00077"
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                           xFract="0.74870945"
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                           yFract="0.24337331"
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                           xFract="0.91528628"
                           y3="11.77588"
                           yFract="0.91390563"
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                           zFract="0.92065444"/>
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                           xFract="0.75995023"
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                           yFract="0.91689898"
                           z3="9.62356"
                           zFract="0.7468678"/>
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                           xFract="0.91801421"
                           y3="9.66441"
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                           xFract="0.92443086"
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                           yFract="0.91939098"
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                           zFract="0.5851089"/>
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                           xFract="0.7493016"
                           y3="11.93156"
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                           y3="9.77869"
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                           zFract="0.41591356"/>
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                           y3="9.73013"
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                           z3="7.58165"
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                           xFract="0.91860946"
                           y3="11.80398"
                           yFract="0.91608642"
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                           zFract="0.25032469"/>
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                           xFract="0.74974474"
                           y3="11.75783"
                           yFract="0.9125048"
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                           zFract="0.08454334"/>
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                           xFract="0.92179761"
                           y3="9.75317"
                           yFract="0.75692661"
                           z3="1.01788"
                           zFract="0.0789959"/>
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                           xFract="0.75089878"
                           y3="9.61667"
                           yFract="0.74633308"
                           z3="3.19278"
                           zFract="0.24778612"/>
                     <atom elementType="Cu"
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                           xFract="0.92191635"
                           y3="7.54147"
                           yFract="0.58528041"
                           z3="11.88823"
                           zFract="0.92262492"/>
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                           xFract="0.74616855"
                           y3="7.43123"
                           yFract="0.57672487"
                           z3="9.62898"
                           zFract="0.74728844"/>
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                           xFract="0.91715198"
                           y3="5.32574"
                           yFract="0.41332145"
                           z3="9.60455"
                           zFract="0.74539247"/>
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                           xFract="0.74215465"
                           y3="5.49842"
                           yFract="0.42672284"
                           z3="11.67522"
                           zFract="0.90609358"/>
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                           xFract="0.9057164"
                           y3="7.54625"
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                           z3="7.58979"
                           zFract="0.58903044"/>
                     <atom elementType="Cu"
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                           xFract="0.74463967"
                           y3="7.46563"
                           yFract="0.5793946"
                           z3="5.32777"
                           zFract="0.41347899"/>
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                           xFract="0.91580393"
                           y3="5.39842"
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                     <atom elementType="Cu"
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                           xFract="0.75551104"
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                           yFract="0.41200599"
                           z3="7.55377"
                           zFract="0.58623499"/>
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                           xFract="0.91798549"
                           y3="7.57015"
                           yFract="0.58750621"
                           z3="3.1753"
                           zFract="0.24642953"/>
                     <atom elementType="Cu"
                           id="a55"
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                           xFract="0.76147989"
                           y3="7.48644"
                           yFract="0.58100963"
                           z3="0.98964"
                           zFract="0.07680424"/>
                     <atom elementType="Cu"
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                           xFract="0.91716983"
                           y3="5.39535"
                           yFract="0.41872376"
                           z3="1.00538"
                           zFract="0.0780258"/>
                     <atom elementType="Cu"
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                           xFract="0.74994652"
                           y3="5.22515"
                           yFract="0.40551483"
                           z3="3.16152"
                           zFract="0.24536008"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.73018"
                           xFract="0.91035893"
                           y3="3.28598"
                           yFract="0.25501921"
                           z3="11.8289"
                           zFract="0.91802042"/>
                     <atom elementType="Cu"
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                           xFract="0.74934972"
                           y3="3.10641"
                           yFract="0.24108309"
                           z3="9.81576"
                           zFract="0.76178411"/>
                     <atom elementType="Cu"
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                           xFract="0.91920782"
                           y3="1.03974"
                           yFract="0.08069242"
                           z3="9.63792"
                           zFract="0.74798226"/>
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                           xFract="0.76004646"
                           y3="1.09464"
                           yFract="0.08495311"
                           z3="11.82152"
                           zFract="0.91744767"/>
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                           xFract="0.91043188"
                           y3="3.11835"
                           yFract="0.24200974"
                           z3="7.43004"
                           zFract="0.57663252"/>
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                           id="a63"
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                           xFract="0.5839991"
                           y3="1.09732"
                           yFract="0.0851611"
                           z3="9.66536"
                           zFract="0.75011183"/>
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                           xFract="0.40486758"
                           y3="0.95331"
                           yFract="0.07398474"
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                           zFract="0.91078422"/>
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                           xFract="0.41167149"
                           y3="7.55004"
                           yFract="0.58594551"
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                           zFract="0.42210981"/>
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                           xFract="0.08621114"
                           y3="5.42564"
                           yFract="0.42107451"
                           z3="7.54699"
                           zFract="0.58570881"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.09161"
                           xFract="0.08471796"
                           y3="9.70607"
                           yFract="0.75327126"
                           z3="11.88171"
                           zFract="0.92211891"/>
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                           xFract="0.08542187"
                           y3="7.50177"
                           yFract="0.58219936"
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                           zFract="0.08893597"/>
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                           xFract="0.25147096"
                           y3="11.78842"
                           yFract="0.91487883"
                           z3="7.59123"
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                           y3="0.96015"
                           yFract="0.07451558"
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                           zFract="0.92235484"/>
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                           xFract="0.0885619"
                           y3="5.41527"
                           yFract="0.42026971"
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                           zFract="0.91686483"/>
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                           y3="11.70257"
                           yFract="0.90821616"
                           z3="5.43741"
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                           x3="3.20559"
                           xFract="0.24878028"
                           y3="9.7664"
                           yFract="0.75795337"
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                           xFract="0.08223993"
                           y3="9.61351"
                           yFract="0.74608784"
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                           zFract="0.59511105"/>
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                           xFract="0.24638684"
                           y3="3.22868"
                           yFract="0.25057226"
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                           zFract="0.57778423"/>
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                           xFract="0.2527352"
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                           xFract="0.0801608"
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                           yFract="0.24349826"
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                           y3="3.25526"
                           yFract="0.25263508"
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                           zFract="0.90572184"/>
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                           xFract="0.25311626"
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                           yFract="0.92692053"
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                           xFract="0.25570837"
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                     <atomArray count="108 54" elementType="Cu O"/>
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               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           x3="1.08143"
                           xFract="0.08392791"
                           y3="0.93677"
                           yFract="0.0727011"
                           z3="3.18653"
                           zFract="0.24730107"/>
                     <atom elementType="Cu"
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                           x3="9.69085"
                           xFract="0.75209006"
                           y3="3.24851"
                           yFract="0.25211123"
                           z3="1.0844"
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                     <atom elementType="Cu"
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                           xFract="0.91380241"
                           y3="1.15721"
                           yFract="0.08980906"
                           z3="0.96444"
                           zFract="0.07484852"/>
                     <atom elementType="Cu"
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                           x3="9.58861"
                           xFract="0.74415539"
                           y3="1.18777"
                           yFract="0.09218077"
                           z3="3.10909"
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                     <atom elementType="Cu"
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                           xFract="0.57440051"
                           y3="11.8808"
                           yFract="0.92204829"
                           z3="11.85919"
                           zFract="0.92037117"/>
                     <atom elementType="Cu"
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                           xFract="0.4133975"
                           y3="11.74067"
                           yFract="0.91117304"
                           z3="9.61279"
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                     <atom elementType="Cu"
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                           xFract="0.57522703"
                           y3="9.78314"
                           yFract="0.75925253"
                           z3="9.61308"
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                           xFract="0.41156595"
                           y3="9.8379"
                           yFract="0.76350236"
                           z3="11.72923"
                           zFract="0.9102852"/>
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                           xFract="0.5723858"
                           y3="11.85302"
                           yFract="0.91989233"
                           z3="7.49373"
                           zFract="0.58157539"/>
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                           xFract="0.41569238"
                           y3="11.7856"
                           yFract="0.91465998"
                           z3="5.38512"
                           zFract="0.41792983"/>
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                           xFract="0.58064332"
                           y3="9.69028"
                           yFract="0.75204583"
                           z3="5.37142"
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                           xFract="0.42774339"
                           y3="9.60016"
                           yFract="0.74505177"
                           z3="7.54544"
                           zFract="0.58558851"/>
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                           xFract="0.58615661"
                           y3="11.64715"
                           yFract="0.90391511"
                           z3="3.26626"
                           zFract="0.25348877"/>
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                           xFract="0.42122274"
                           y3="11.83571"
                           yFract="0.91854893"
                           z3="1.03441"
                           zFract="0.08027877"/>
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                           x3="11.84049"
                           xFract="0.9189199"
                           y3="3.28991"
                           yFract="0.25532421"
                           z3="3.31497"
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                           xFract="0.58856867"
                           y3="9.60451"
                           yFract="0.74538937"
                           z3="1.04462"
                           zFract="0.08107115"/>
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                           x3="7.5325"
                           xFract="0.58458426"
                           y3="7.60432"
                           yFract="0.59015809"
                           z3="11.81352"
                           zFract="0.9168268"/>
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                           xFract="0.40763819"
                           y3="7.55133"
                           yFract="0.58604563"
                           z3="9.7153"
                           zFract="0.75398759"/>
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                           x3="7.47097"
                           xFract="0.57980903"
                           y3="5.30354"
                           yFract="0.41159854"
                           z3="9.52338"
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                           xFract="0.4168697"
                           y3="5.39611"
                           yFract="0.41878274"
                           z3="11.70681"
                           zFract="0.90854522"/>
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                           xFract="0.57813346"
                           y3="7.50522"
                           yFract="0.58246711"
                           z3="7.5248"
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                           yFract="0.41624417"
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                           yFract="0.58105542"
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                           xFract="0.58052147"
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                           yFract="0.4168014"
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                           y3="3.11364"
                           yFract="0.2416442"
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                           zFract="0.92451312"/>
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                           xFract="0.42694247"
                           y3="3.32277"
                           yFract="0.25787442"
                           z3="9.55875"
                           zFract="0.74183801"/>
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                           xFract="0.42943137"
                           y3="9.52497"
                           yFract="0.7392164"
                           z3="3.1540"
                           zFract="0.24477647"/>
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                           x3="9.64158"
                           xFract="0.7482663"
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                           yFract="0.08134278"
                           z3="7.55122"
                           zFract="0.58603709"/>
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                           x3="11.85328"
                           xFract="0.91991251"
                           y3="0.99583"
                           yFract="0.07728464"
                           z3="5.39701"
                           zFract="0.41885259"/>
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                           x3="9.64635"
                           xFract="0.7486365"
                           y3="3.13099"
                           yFract="0.2429907"
                           z3="5.50976"
                           zFract="0.42760292"/>
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                           x3="11.79059"
                           xFract="0.91504724"
                           y3="11.77183"
                           yFract="0.91359131"
                           z3="11.86399"
                           zFract="0.92074369"/>
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                           xFract="0.76046244"
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                           yFract="0.91693468"
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                           zFract="0.74664972"/>
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                           y3="9.66428"
                           yFract="0.75002801"
                           z3="9.5996"
                           zFract="0.74500831"/>
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                           xFract="0.74554846"
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                           yFract="0.74619106"
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                           zFract="0.92517435"/>
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                           yFract="0.91936537"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.08376"
                           xFract="0.08410873"
                           y3="0.93095"
                           yFract="0.07224942"
                           z3="3.18325"
                           zFract="0.24704651"/>
                     <atom elementType="Cu"
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                           x3="9.69313"
                           xFract="0.75226701"
                           y3="3.24938"
                           yFract="0.25217875"
                           z3="1.08591"
                           zFract="0.08427559"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.7731"
                           xFract="0.91368988"
                           y3="1.16141"
                           yFract="0.09013502"
                           z3="0.95824"
                           zFract="0.07436734"/>
                     <atom elementType="Cu"
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                           x3="9.58343"
                           xFract="0.74375338"
                           y3="1.19303"
                           yFract="0.09258899"
                           z3="3.10384"
                           zFract="0.24088364"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.39414"
                           xFract="0.57384638"
                           y3="11.88387"
                           yFract="0.92228654"
                           z3="11.86077"
                           zFract="0.92049379"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.32294"
                           xFract="0.41310414"
                           y3="11.7379"
                           yFract="0.91095806"
                           z3="9.60862"
                           zFract="0.74570834"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.40767"
                           xFract="0.57489642"
                           y3="9.78808"
                           yFract="0.75963592"
                           z3="9.60879"
                           zFract="0.74572153"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.29863"
                           xFract="0.41121749"
                           y3="9.84673"
                           yFract="0.76418764"
                           z3="11.72542"
                           zFract="0.90998951"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.36843"
                           xFract="0.57185108"
                           y3="11.8562"
                           yFract="0.92013912"
                           z3="7.49318"
                           zFract="0.58153271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.35691"
                           xFract="0.4157405"
                           y3="11.78309"
                           yFract="0.91446518"
                           z3="5.38687"
                           zFract="0.41806564"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.48172"
                           xFract="0.58064332"
                           y3="9.6898"
                           yFract="0.75200858"
                           z3="5.36942"
                           zFract="0.41671138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.52049"
                           xFract="0.42843566"
                           y3="9.59759"
                           yFract="0.74485232"
                           z3="7.54593"
                           zFract="0.58562654"/>
                     <atom elementType="Cu"
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                           x3="7.5553"
                           xFract="0.58635373"
                           y3="11.63842"
                           yFract="0.90323759"
                           z3="3.26879"
                           zFract="0.25368512"/>
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                           id="a14"
                           x3="5.4310"
                           xFract="0.42149049"
                           y3="11.83677"
                           yFract="0.91863119"
                           z3="1.03221"
                           zFract="0.08010803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.84213"
                           xFract="0.91904717"
                           y3="3.29368"
                           yFract="0.25561679"
                           z3="3.32019"
                           zFract="0.25767419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.58744"
                           xFract="0.58884806"
                           y3="9.60137"
                           yFract="0.74514568"
                           z3="1.04311"
                           zFract="0.08095396"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.53135"
                           xFract="0.58449501"
                           y3="7.60716"
                           yFract="0.5903785"
                           z3="11.8115"
                           zFract="0.91667003"/>
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                           id="a18"
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                           xFract="0.40712753"
                           y3="7.55356"
                           yFract="0.58621869"
                           z3="9.71793"
                           zFract="0.7541917"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.46784"
                           xFract="0.57956611"
                           y3="5.30067"
                           yFract="0.41137581"
                           z3="9.51645"
                           zFract="0.73855518"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37161"
                           xFract="0.41688134"
                           y3="5.39706"
                           yFract="0.41885647"
                           z3="11.70131"
                           zFract="0.90811838"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.44667"
                           xFract="0.57792315"
                           y3="7.50569"
                           yFract="0.58250359"
                           z3="7.52642"
                           zFract="0.58411241"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48911"
                           xFract="0.58121684"
                           y3="5.36324"
                           yFract="0.41623176"
                           z3="5.31634"
                           zFract="0.41259193"/>
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                           id="a23"
                           x3="5.41513"
                           xFract="0.42025885"
                           y3="5.32054"
                           yFract="0.41291788"
                           z3="7.40822"
                           zFract="0.57493911"/>
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                           id="a24"
                           x3="7.56388"
                           xFract="0.58701961"
                           y3="7.45863"
                           yFract="0.57885134"
                           z3="3.04551"
                           zFract="0.23635675"/>
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                           id="a25"
                           x3="5.36143"
                           xFract="0.41609129"
                           y3="7.48737"
                           yFract="0.5810818"
                           z3="1.16412"
                           zFract="0.09034533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.47929"
                           xFract="0.58045473"
                           y3="5.37092"
                           yFract="0.41682779"
                           z3="1.13285"
                           zFract="0.08791852"/>
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                           id="a27"
                           x3="5.4237"
                           xFract="0.42092395"
                           y3="5.36979"
                           yFract="0.41674009"
                           z3="3.11987"
                           zFract="0.2421277"/>
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                           id="a28"
                           x3="7.44558"
                           xFract="0.57783855"
                           y3="3.10792"
                           yFract="0.24120028"
                           z3="11.91828"
                           zFract="0.92495704"/>
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                           x3="5.50947"
                           xFract="0.42758041"
                           y3="3.3272"
                           yFract="0.25821822"
                           z3="9.55396"
                           zFract="0.74146627"/>
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                           id="a30"
                           x3="5.54134"
                           xFract="0.43005379"
                           y3="9.51628"
                           yFract="0.73854199"
                           z3="3.15122"
                           zFract="0.24456072"/>
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                           id="a31"
                           x3="9.63845"
                           xFract="0.74802339"
                           y3="1.04493"
                           yFract="0.08109521"
                           z3="7.55478"
                           zFract="0.58631338"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.92015387"
                           y3="0.99073"
                           yFract="0.07688884"
                           z3="5.39788"
                           zFract="0.41892011"/>
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                           id="a33"
                           x3="9.64537"
                           xFract="0.74856044"
                           y3="3.12598"
                           yFract="0.24260189"
                           z3="5.51746"
                           zFract="0.4282005"/>
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                           xFract="0.91479424"
                           y3="11.76759"
                           yFract="0.91326225"
                           z3="11.86507"
                           zFract="0.92082751"/>
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                           x3="9.80538"
                           xFract="0.76097854"
                           y3="11.81539"
                           yFract="0.91697193"
                           z3="9.61787"
                           zFract="0.74642621"/>
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                           x3="11.83036"
                           xFract="0.91813373"
                           y3="9.66416"
                           yFract="0.7500187"
                           z3="9.59629"
                           zFract="0.74475143"/>
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                           xFract="0.74540334"
                           y3="9.61327"
                           yFract="0.74606921"
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                           zFract="0.92554764"/>
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                           x3="11.91807"
                           xFract="0.92494075"
                           y3="11.84573"
                           yFract="0.91932656"
                           z3="7.53715"
                           zFract="0.58494514"/>
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                           xFract="0.74931867"
                           y3="11.94438"
                           yFract="0.92698262"
                           z3="5.34895"
                           zFract="0.41512273"/>
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                           id="a40"
                           x3="11.8673"
                           xFract="0.92100057"
                           y3="9.79002"
                           yFract="0.75978648"
                           z3="5.35626"
                           zFract="0.41569005"/>
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                           id="a41"
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                           xFract="0.74879637"
                           y3="9.73604"
                           yFract="0.75559718"
                           z3="7.59109"
                           zFract="0.58913133"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.83612"
                           xFract="0.91858075"
                           y3="11.79932"
                           yFract="0.91572476"
                           z3="3.22256"
                           zFract="0.25009729"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.65771"
                           xFract="0.74951813"
                           y3="11.75418"
                           yFract="0.91222153"
                           z3="1.08845"
                           zFract="0.08447272"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.88578"
                           xFract="0.92243478"
                           y3="9.76273"
                           yFract="0.75766855"
                           z3="1.01112"
                           zFract="0.07847127"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.67785"
                           xFract="0.75108116"
                           y3="9.61177"
                           yFract="0.7459528"
                           z3="3.18854"
                           zFract="0.24745706"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.88479"
                           xFract="0.92235794"
                           y3="7.5425"
                           yFract="0.58536035"
                           z3="11.8948"
                           zFract="0.9231348"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.60764"
                           xFract="0.74563228"
                           y3="7.42254"
                           yFract="0.57605046"
                           z3="9.62382"
                           zFract="0.74688798"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.82005"
                           xFract="0.91733358"
                           y3="5.31918"
                           yFract="0.41281234"
                           z3="9.59584"
                           zFract="0.7447165"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.54954"
                           xFract="0.74112324"
                           y3="5.51184"
                           yFract="0.42776434"
                           z3="11.66107"
                           zFract="0.90499542"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.65553"
                           xFract="0.90456547"
                           y3="7.55102"
                           yFract="0.58602157"
                           z3="7.59967"
                           zFract="0.58979721"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.58683"
                           xFract="0.74401725"
                           y3="7.45971"
                           yFract="0.57893516"
                           z3="5.32283"
                           zFract="0.41309561"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.79822"
                           xFract="0.9156394"
                           y3="5.40281"
                           yFract="0.41930272"
                           z3="5.46817"
                           zFract="0.42437519"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.74425"
                           xFract="0.75623435"
                           y3="5.30266"
                           yFract="0.41153025"
                           z3="7.55679"
                           zFract="0.58646937"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.83254"
                           xFract="0.91830291"
                           y3="7.57771"
                           yFract="0.58809293"
                           z3="3.17155"
                           zFract="0.2461385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.82747"
                           xFract="0.76269291"
                           y3="7.48427"
                           yFract="0.58084122"
                           z3="0.97847"
                           zFract="0.07593736"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.81733"
                           xFract="0.91712249"
                           y3="5.4005"
                           yFract="0.41912344"
                           z3="0.9994"
                           zFract="0.0775617"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.66732"
                           xFract="0.75026394"
                           y3="5.21249"
                           yFract="0.40453231"
                           z3="3.15053"
                           zFract="0.24450717"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.72157"
                           xFract="0.90969072"
                           y3="3.29418"
                           yFract="0.2556556"
                           z3="11.8317"
                           zFract="0.91823772"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.65321"
                           xFract="0.74916889"
                           y3="3.09438"
                           yFract="0.24014947"
                           z3="9.83186"
                           zFract="0.76303361"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.84378"
                           xFract="0.91917523"
                           y3="1.03968"
                           yFract="0.08068776"
                           z3="9.63949"
                           zFract="0.7481041"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.80199"
                           xFract="0.76071545"
                           y3="1.09063"
                           yFract="0.0846419"
                           z3="11.82865"
                           zFract="0.91800102"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.72508"
                           xFract="0.90996313"
                           y3="3.10911"
                           yFract="0.24129264"
                           z3="7.42267"
                           zFract="0.57606055"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.52482"
                           xFract="0.58398823"
                           y3="1.10076"
                           yFract="0.08542807"
                           z3="9.66633"
                           zFract="0.75018711"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="5.20384"
                           xFract="0.403861"
                           y3="0.94356"
                           yFract="0.07322806"
                           z3="11.72198"
                           zFract="0.90972254"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.29691"
                           xFract="0.411084"
                           y3="7.55398"
                           yFract="0.58625129"
                           z3="5.44723"
                           zFract="0.42275007"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="1.11258"
                           xFract="0.0863454"
                           y3="5.4290"
                           yFract="0.42133528"
                           z3="7.55339"
                           zFract="0.5862055"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.09464"
                           xFract="0.08495311"
                           y3="9.71199"
                           yFract="0.7537307"
                           z3="11.88838"
                           zFract="0.92263656"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.10008"
                           xFract="0.0853753"
                           y3="7.50453"
                           yFract="0.58241356"
                           z3="1.1506"
                           zFract="0.08929607"/>
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                           x3="3.24063"
                           xFract="0.25149967"
                           y3="11.78385"
                           yFract="0.91452416"
                           z3="7.59796"
                           zFract="0.5896645"/>
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                           xFract="0.08659297"
                           y3="0.95093"
                           yFract="0.07380003"
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                           zFract="0.92273978"/>
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                           id="a71"
                           x3="1.14622"
                           xFract="0.08895615"
                           y3="5.41844"
                           yFract="0.42051573"
                           z3="11.81677"
                           zFract="0.91707903"/>
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                           id="a72"
                           x3="1.14232"
                           xFract="0.08865347"
                           y3="11.69071"
                           yFract="0.90729573"
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                           zFract="0.42252423"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="3.20601"
                           xFract="0.24881288"
                           y3="9.77611"
                           yFract="0.75870694"
                           z3="5.34301"
                           zFract="0.41466174"/>
                     <atom elementType="Cu"
                           id="a74"
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                           xFract="0.08249526"
                           y3="9.61238"
                           yFract="0.74600014"
                           z3="7.68112"
                           zFract="0.5961184"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="3.17282"
                           xFract="0.24623706"
                           y3="3.23304"
                           yFract="0.25091063"
                           z3="7.43965"
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                     <atom elementType="Cu"
                           id="a76"
                           x3="3.25765"
                           xFract="0.25282057"
                           y3="5.39792"
                           yFract="0.41892321"
                           z3="9.71751"
                           zFract="0.7541591"/>
                     <atom elementType="Cu"
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                           x3="1.02956"
                           xFract="0.07990237"
                           y3="3.12687"
                           yFract="0.24267096"
                           z3="9.62238"
                           zFract="0.74677623"/>
                     <atom elementType="Cu"
                           id="a78"
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                           xFract="0.255422"
                           y3="3.2594"
                           yFract="0.25295638"
                           z3="11.65483"
                           zFract="0.90451115"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="3.26122"
                           xFract="0.25309763"
                           y3="11.95447"
                           yFract="0.92776569"
                           z3="3.34451"
                           zFract="0.25956162"/>
                     <atom elementType="Cu"
                           id="a80"
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                           xFract="0.08317976"
                           y3="11.8728"
                           yFract="0.92142742"
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                     <atom elementType="Cu"
                           id="a81"
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                           xFract="0.24831153"
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                           yFract="0.75679468"
                           z3="1.01731"
                           zFract="0.07895167"/>
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                           xFract="0.09408528"
                           y3="7.57531"
                           yFract="0.58790667"
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                     <atom elementType="Cu"
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                     <bond atomRefs2="a108 a154" order="S"/>
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                     <atomArray count="108 54" elementType="Cu O"/>
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               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.08619"
                           xFract="0.08429732"
                           y3="0.92513"
                           yFract="0.07179774"
                           z3="3.17992"
                           zFract="0.24678808"/>
                     <atom elementType="Cu"
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                           x3="9.69546"
                           xFract="0.75244784"
                           y3="3.25026"
                           yFract="0.25224704"
                           z3="1.08744"
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                     <atom elementType="Cu"
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                           x3="11.77167"
                           xFract="0.9135789"
                           y3="1.16566"
                           yFract="0.09046485"
                           z3="0.95199"
                           zFract="0.07388229"/>
                     <atom elementType="Cu"
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                           x3="9.57819"
                           xFract="0.74334672"
                           y3="1.19832"
                           yFract="0.09299954"
                           z3="3.09853"
                           zFract="0.24047154"/>
                     <atom elementType="Cu"
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                           x3="7.38702"
                           xFract="0.57329381"
                           y3="11.88709"
                           yFract="0.92253644"
                           z3="11.86246"
                           zFract="0.92062495"/>
                     <atom elementType="Cu"
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                           xFract="0.41280613"
                           y3="11.73512"
                           yFract="0.91074231"
                           z3="9.60439"
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                     <atom elementType="Cu"
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                           xFract="0.57456892"
                           y3="9.7930"
                           yFract="0.76001775"
                           z3="9.6044"
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                     <atom elementType="Cu"
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                           xFract="0.41085738"
                           y3="9.85555"
                           yFract="0.76487215"
                           z3="11.72167"
                           zFract="0.90969848"/>
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                           x3="7.36152"
                           xFract="0.5713148"
                           y3="11.85946"
                           yFract="0.92039213"
                           z3="7.49266"
                           zFract="0.58149235"/>
                     <atom elementType="Cu"
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                           x3="5.35758"
                           xFract="0.41579249"
                           y3="11.78054"
                           yFract="0.91426728"
                           z3="5.38865"
                           zFract="0.41820378"/>
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                           xFract="0.58065263"
                           y3="9.6892"
                           yFract="0.75196201"
                           z3="5.36726"
                           zFract="0.41654374"/>
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                           xFract="0.42913491"
                           y3="9.59497"
                           yFract="0.74464898"
                           z3="7.54642"
                           zFract="0.58566457"/>
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                           xFract="0.58655629"
                           y3="11.62965"
                           yFract="0.90255697"
                           z3="3.27135"
                           zFract="0.2538838"/>
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                           xFract="0.42176212"
                           y3="11.83782"
                           yFract="0.91871268"
                           z3="1.02998"
                           zFract="0.07993496"/>
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                           x3="11.84376"
                           xFract="0.91917368"
                           y3="3.29748"
                           yFract="0.2559117"
                           z3="3.32543"
                           zFract="0.25808086"/>
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                           xFract="0.58912357"
                           y3="9.5983"
                           yFract="0.74490742"
                           z3="1.04169"
                           zFract="0.08084375"/>
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                           x3="7.53006"
                           xFract="0.5843949"
                           y3="7.60988"
                           yFract="0.59058959"
                           z3="11.80933"
                           zFract="0.91650162"/>
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                           xFract="0.40661376"
                           y3="7.55579"
                           yFract="0.58639176"
                           z3="9.72063"
                           zFract="0.75440124"/>
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                           x3="7.46465"
                           xFract="0.57931854"
                           y3="5.29783"
                           yFract="0.4111554"
                           z3="9.50951"
                           zFract="0.73801658"/>
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                           xFract="0.41689608"
                           y3="5.39803"
                           yFract="0.41893175"
                           z3="11.69572"
                           zFract="0.90768455"/>
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                           y3="7.50623"
                           yFract="0.58254549"
                           z3="7.52811"
                           zFract="0.58424356"/>
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                           yFract="0.41621856"
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                           zFract="0.4123917"/>
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                           y3="5.31646"
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                           y3="7.48786"
                           yFract="0.58111983"
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                           y3="3.3316"
                           yFract="0.2585597"
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                           zFract="0.74109608"/>
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                           xFract="0.43067698"
                           y3="9.50743"
                           yFract="0.73785516"
                           z3="3.14848"
                           zFract="0.24434807"/>
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                           x3="9.63526"
                           xFract="0.74777582"
                           y3="1.04166"
                           yFract="0.08084143"
                           z3="7.55838"
                           zFract="0.58659277"/>
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                           x3="11.8596"
                           xFract="0.92040299"
                           y3="0.98551"
                           yFract="0.07648372"
                           z3="5.39869"
                           zFract="0.41898297"/>
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                           x3="9.64436"
                           xFract="0.74848206"
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                           yFract="0.24221074"
                           z3="5.5252"
                           zFract="0.42880119"/>
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                           x3="11.78393"
                           xFract="0.91453037"
                           y3="11.76319"
                           yFract="0.91292078"
                           z3="11.86606"
                           zFract="0.92090434"/>
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                           xFract="0.76149696"
                           y3="11.81589"
                           yFract="0.91701073"
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                           zFract="0.74619727"/>
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                           y3="9.66406"
                           yFract="0.75001094"
                           z3="9.59301"
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                           xFract="0.7452683"
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                           yFract="0.91927379"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.08868"
                           xFract="0.08449057"
                           y3="0.91933"
                           yFract="0.07134761"
                           z3="3.17657"
                           zFract="0.24652809"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.69781"
                           xFract="0.75263022"
                           y3="3.25117"
                           yFract="0.25231767"
                           z3="1.08899"
                           zFract="0.08451463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.77024"
                           xFract="0.91346792"
                           y3="1.16993"
                           yFract="0.09079624"
                           z3="0.94574"
                           zFract="0.07339724"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.57296"
                           xFract="0.74294083"
                           y3="1.20363"
                           yFract="0.09341164"
                           z3="3.09321"
                           zFract="0.24005866"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.38002"
                           xFract="0.57275055"
                           y3="11.89045"
                           yFract="0.92279721"
                           z3="11.86428"
                           zFract="0.9207662"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.31522"
                           xFract="0.41250501"
                           y3="11.73232"
                           yFract="0.91052501"
                           z3="9.60014"
                           zFract="0.74505022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.39927"
                           xFract="0.57424451"
                           y3="9.79787"
                           yFract="0.7603957"
                           z3="9.59995"
                           zFract="0.74503547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.28924"
                           xFract="0.41048874"
                           y3="9.86429"
                           yFract="0.76555044"
                           z3="11.71801"
                           zFract="0.90941444"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.35466"
                           xFract="0.57078241"
                           y3="11.8628"
                           yFract="0.92065134"
                           z3="7.49217"
                           zFract="0.58145432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.35825"
                           xFract="0.41584449"
                           y3="11.77798"
                           yFract="0.9140686"
                           z3="5.39043"
                           zFract="0.41834193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.48207"
                           xFract="0.58067048"
                           y3="9.68847"
                           yFract="0.75190536"
                           z3="5.36496"
                           zFract="0.41636524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.53851"
                           xFract="0.42983416"
                           y3="9.59232"
                           yFract="0.74444332"
                           z3="7.54693"
                           zFract="0.58570415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.56058"
                           xFract="0.5867635"
                           y3="11.62089"
                           yFract="0.90187712"
                           z3="3.27392"
                           zFract="0.25408325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.43801"
                           xFract="0.42203453"
                           y3="11.83886"
                           yFract="0.9187934"
                           z3="1.02775"
                           zFract="0.0797619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.84537"
                           xFract="0.91929863"
                           y3="3.30126"
                           yFract="0.25620506"
                           z3="3.33066"
                           zFract="0.25848675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.59444"
                           xFract="0.58939132"
                           y3="9.59534"
                           yFract="0.7446777"
                           z3="1.04038"
                           zFract="0.08074209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.52867"
                           xFract="0.58428702"
                           y3="7.61249"
                           yFract="0.59079215"
                           z3="11.80701"
                           zFract="0.91632157"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.23273"
                           xFract="0.4061031"
                           y3="7.55799"
                           yFract="0.5865625"
                           z3="9.72336"
                           zFract="0.75461311"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.46143"
                           xFract="0.57906864"
                           y3="5.29502"
                           yFract="0.41093732"
                           z3="9.5026"
                           zFract="0.73748031"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37205"
                           xFract="0.41691549"
                           y3="5.39902"
                           yFract="0.41900858"
                           z3="11.69009"
                           zFract="0.90724761"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.44133"
                           xFract="0.57750872"
                           y3="7.50682"
                           yFract="0.58259128"
                           z3="7.52986"
                           zFract="0.58437938"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48622"
                           xFract="0.58099255"
                           y3="5.36289"
                           yFract="0.41620459"
                           z3="5.31116"
                           zFract="0.41218992"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41681"
                           xFract="0.42038923"
                           y3="5.31234"
                           yFract="0.4122815"
                           z3="7.39991"
                           zFract="0.57429418"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.57144"
                           xFract="0.58760633"
                           y3="7.45472"
                           yFract="0.57854789"
                           z3="3.02949"
                           zFract="0.23511347"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.35646"
                           xFract="0.41570557"
                           y3="7.48848"
                           yFract="0.58116795"
                           z3="1.16927"
                           zFract="0.09074502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.47804"
                           xFract="0.58035772"
                           y3="5.36888"
                           yFract="0.41666947"
                           z3="1.13648"
                           zFract="0.08820024"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42774"
                           xFract="0.42123749"
                           y3="5.36785"
                           yFract="0.41658953"
                           z3="3.11099"
                           zFract="0.24143854"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.4387"
                           xFract="0.57730461"
                           y3="3.09641"
                           yFract="0.24030701"
                           z3="11.9299"
                           zFract="0.92585885"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.52625"
                           xFract="0.42888268"
                           y3="3.33594"
                           yFract="0.25889652"
                           z3="9.54447"
                           zFract="0.74072977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.55733"
                           xFract="0.43129474"
                           y3="9.4985"
                           yFract="0.73716211"
                           z3="3.1458"
                           zFract="0.24414008"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.63205"
                           xFract="0.7475267"
                           y3="1.03837"
                           yFract="0.0805861"
                           z3="7.56197"
                           zFract="0.58687138"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.86288"
                           xFract="0.92065755"
                           y3="0.9802"
                           yFract="0.07607162"
                           z3="5.39945"
                           zFract="0.41904195"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.64331"
                           xFract="0.74840057"
                           y3="3.11591"
                           yFract="0.24182037"
                           z3="5.53294"
                           zFract="0.42940188"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.78043"
                           xFract="0.91425874"
                           y3="11.75868"
                           yFract="0.91257076"
                           z3="11.86698"
                           zFract="0.92097574"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.81871"
                           xFract="0.76201306"
                           y3="11.8164"
                           yFract="0.91705031"
                           z3="9.61194"
                           zFract="0.745966"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.8317"
                           xFract="0.91823772"
                           y3="9.66398"
                           yFract="0.75000473"
                           z3="9.58979"
                           zFract="0.74424697"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.60135"
                           xFract="0.74514412"
                           y3="9.61046"
                           yFract="0.74585114"
                           z3="11.93523"
                           zFract="0.9262725"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.92407"
                           xFract="0.9254064"
                           y3="11.84423"
                           yFract="0.91921015"
                           z3="7.53438"
                           zFract="0.58473017"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.65551"
                           xFract="0.74934739"
                           y3="11.95734"
                           yFract="0.92798842"
                           z3="5.3474"
                           zFract="0.41500244"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.87515"
                           xFract="0.9216098"
                           y3="9.80143"
                           yFract="0.76067199"
                           z3="5.35321"
                           zFract="0.41545335"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.64497"
                           xFract="0.7485294"
                           y3="9.74193"
                           yFract="0.75605429"
                           z3="7.60092"
                           zFract="0.58989422"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.83564"
                           xFract="0.9185435"
                           y3="11.79436"
                           yFract="0.91533983"
                           z3="3.21947"
                           zFract="0.24985748"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.65455"
                           xFract="0.74927288"
                           y3="11.75067"
                           yFract="0.91194912"
                           z3="1.08731"
                           zFract="0.08438424"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.89403"
                           xFract="0.92307504"
                           y3="9.77259"
                           yFract="0.75843376"
                           z3="1.00442"
                           zFract="0.07795129"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68027"
                           xFract="0.75126897"
                           y3="9.60671"
                           yFract="0.7455601"
                           z3="3.18426"
                           zFract="0.2471249"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.8903"
                           xFract="0.92278556"
                           y3="7.54325"
                           yFract="0.58541855"
                           z3="11.90118"
                           zFract="0.92362994"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.60051"
                           xFract="0.74507893"
                           y3="7.41379"
                           yFract="0.57537139"
                           z3="9.61849"
                           zFract="0.74647433"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.82263"
                           xFract="0.91753381"
                           y3="5.31231"
                           yFract="0.41227917"
                           z3="9.58673"
                           zFract="0.74400949"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.53585"
                           xFract="0.74006078"
                           y3="5.52535"
                           yFract="0.42881283"
                           z3="11.64682"
                           zFract="0.9038895"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64039"
                           xFract="0.90339048"
                           y3="7.55588"
                           yFract="0.58639874"
                           z3="7.60978"
                           zFract="0.59058183"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.57851"
                           xFract="0.74337155"
                           y3="7.45376"
                           yFract="0.57847339"
                           z3="5.31768"
                           zFract="0.41269592"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.79601"
                           xFract="0.91546788"
                           y3="5.40738"
                           yFract="0.41965739"
                           z3="5.47945"
                           zFract="0.42525061"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.75377"
                           xFract="0.75697318"
                           y3="5.29637"
                           yFract="0.41104209"
                           z3="7.55984"
                           zFract="0.58670607"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.8369"
                           xFract="0.91864128"
                           y3="7.58551"
                           yFract="0.58869828"
                           z3="3.1679"
                           zFract="0.24585523"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.8434"
                           xFract="0.76392921"
                           y3="7.48202"
                           yFract="0.5806666"
                           z3="0.96706"
                           zFract="0.07505185"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.81679"
                           xFract="0.91708058"
                           y3="5.40579"
                           yFract="0.41953399"
                           z3="0.99327"
                           zFract="0.07708596"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.67176"
                           xFract="0.75060852"
                           y3="5.19977"
                           yFract="0.40354513"
                           z3="3.13912"
                           zFract="0.24362166"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.71297"
                           xFract="0.90902329"
                           y3="3.30275"
                           yFract="0.2563207"
                           z3="11.8347"
                           zFract="0.91847055"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.65052"
                           xFract="0.74896012"
                           y3="3.08238"
                           yFract="0.23921817"
                           z3="9.84795"
                           zFract="0.76428232"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.84297"
                           xFract="0.91911237"
                           y3="1.03995"
                           yFract="0.08070872"
                           z3="9.64149"
                           zFract="0.74825932"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.81047"
                           xFract="0.76137356"
                           y3="1.08619"
                           yFract="0.08429732"
                           z3="11.83623"
                           zFract="0.91858929"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.7195"
                           xFract="0.90953007"
                           y3="3.10021"
                           yFract="0.24060192"
                           z3="7.41558"
                           zFract="0.5755103"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.5245"
                           xFract="0.5839634"
                           y3="1.10438"
                           yFract="0.08570902"
                           z3="9.66748"
                           zFract="0.75027636"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="5.19054"
                           xFract="0.40282881"
                           y3="0.93354"
                           yFract="0.07245042"
                           z3="11.70808"
                           zFract="0.90864379"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.28893"
                           xFract="0.41046469"
                           y3="7.55825"
                           yFract="0.58658268"
                           z3="5.45541"
                           zFract="0.42338491"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="1.11391"
                           xFract="0.08644862"
                           y3="5.43189"
                           yFract="0.42155956"
                           z3="7.56035"
                           zFract="0.58674565"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.09779"
                           xFract="0.08519758"
                           y3="9.71809"
                           yFract="0.75420411"
                           z3="11.89509"
                           zFract="0.92315731"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.09921"
                           xFract="0.08530778"
                           y3="7.50775"
                           yFract="0.58266346"
                           z3="1.15506"
                           zFract="0.0896422"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="3.24096"
                           xFract="0.25152529"
                           y3="11.7791"
                           yFract="0.91415553"
                           z3="7.60474"
                           zFract="0.59019068"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="1.12452"
                           xFract="0.08727205"
                           y3="0.94219"
                           yFract="0.07312173"
                           z3="11.89415"
                           zFract="0.92308436"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="1.15125"
                           xFract="0.08934652"
                           y3="5.42157"
                           yFract="0.42075865"
                           z3="11.81968"
                           zFract="0.91730487"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="1.14873"
                           xFract="0.08915094"
                           y3="11.6787"
                           yFract="0.90636366"
                           z3="5.45128"
                           zFract="0.42306439"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="3.20664"
                           xFract="0.24886177"
                           y3="9.78582"
                           yFract="0.75946052"
                           z3="5.3383"
                           zFract="0.41429621"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="1.06641"
                           xFract="0.08276223"
                           y3="9.61126"
                           yFract="0.74591322"
                           z3="7.69427"
                           zFract="0.59713895"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="3.17124"
                           xFract="0.24611444"
                           y3="3.23794"
                           yFract="0.25129091"
                           z3="7.43463"
                           zFract="0.57698874"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="3.25886"
                           xFract="0.25291447"
                           y3="5.40428"
                           yFract="0.4194168"
                           z3="9.72647"
                           zFract="0.75485447"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="1.02618"
                           xFract="0.07964005"
                           y3="3.11603"
                           yFract="0.24182968"
                           z3="9.61823"
                           zFract="0.74645415"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="3.29905"
                           xFract="0.25603355"
                           y3="3.26336"
                           yFract="0.25326371"
                           z3="11.63872"
                           zFract="0.90326088"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="3.2606"
                           xFract="0.25304951"
                           y3="11.96525"
                           yFract="0.9286023"
                           z3="3.35243"
                           zFract="0.26017628"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="1.07325"
                           xFract="0.08329307"
                           y3="11.87831"
                           yFract="0.92185504"
                           z3="0.96783"
                           zFract="0.07511161"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="3.19744"
                           xFract="0.24814777"
                           y3="9.76144"
                           yFract="0.75756843"
                           z3="1.0112"
                           zFract="0.07847748"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="1.22781"
                           xFract="0.09528821"
                           y3="7.58047"
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               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.09118"
                           xFract="0.08468459"
                           y3="0.91358"
                           yFract="0.07090136"
                           z3="3.17325"
                           zFract="0.24627043"/>
                     <atom elementType="Cu"
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                           x3="9.70017"
                           xFract="0.75281337"
                           y3="3.25211"
                           yFract="0.25239062"
                           z3="1.09053"
                           zFract="0.08463414"/>
                     <atom elementType="Cu"
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                           x3="11.76884"
                           xFract="0.91335926"
                           y3="1.17422"
                           yFract="0.09112918"
                           z3="0.93955"
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                     <atom elementType="Cu"
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                           x3="9.56776"
                           xFract="0.74253726"
                           y3="1.20893"
                           yFract="0.09382296"
                           z3="3.0879"
                           zFract="0.23964656"/>
                     <atom elementType="Cu"
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                           xFract="0.57222204"
                           y3="11.89398"
                           yFract="0.92307116"
                           z3="11.86625"
                           zFract="0.92091909"/>
                     <atom elementType="Cu"
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                           xFract="0.41220544"
                           y3="11.72953"
                           yFract="0.91030848"
                           z3="9.59594"
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                           x3="7.39516"
                           xFract="0.57392554"
                           y3="9.80267"
                           yFract="0.76076822"
                           z3="9.59549"
                           zFract="0.74468934"/>
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                           xFract="0.41011312"
                           y3="9.87288"
                           yFract="0.7662171"
                           z3="11.71449"
                           zFract="0.90914126"/>
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                           x3="7.34788"
                           xFract="0.57025623"
                           y3="11.86617"
                           yFract="0.92091288"
                           z3="7.49173"
                           zFract="0.58142017"/>
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                           xFract="0.41589726"
                           y3="11.77545"
                           yFract="0.91387226"
                           z3="5.39217"
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                           xFract="0.58069609"
                           y3="9.68764"
                           yFract="0.75184094"
                           z3="5.36254"
                           zFract="0.41617743"/>
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                           xFract="0.4305272"
                           y3="9.58962"
                           yFract="0.74423378"
                           z3="7.54746"
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                           xFract="0.58697382"
                           y3="11.61221"
                           yFract="0.90120348"
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                           zFract="0.25428348"/>
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                           xFract="0.42230538"
                           y3="11.83989"
                           yFract="0.91887333"
                           z3="1.02552"
                           zFract="0.07958883"/>
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                           x3="11.84695"
                           xFract="0.91942125"
                           y3="3.30499"
                           yFract="0.25649454"
                           z3="3.33581"
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                           xFract="0.58965053"
                           y3="9.5925"
                           yFract="0.74445729"
                           z3="1.03919"
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                           x3="7.52718"
                           xFract="0.58417139"
                           y3="7.61498"
                           yFract="0.59098539"
                           z3="11.80458"
                           zFract="0.91613298"/>
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                           xFract="0.4056002"
                           y3="7.56014"
                           yFract="0.58672936"
                           z3="9.72613"
                           zFract="0.75482808"/>
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                           xFract="0.57881875"
                           y3="5.29228"
                           yFract="0.41072467"
                           z3="9.49577"
                           zFract="0.73695024"/>
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                           y3="5.40003"
                           yFract="0.41908696"
                           z3="11.68443"
                           zFract="0.90680835"/>
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                           y3="7.50745"
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                           z3="7.53165"
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                           yFract="0.41618907"
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                           zFract="0.92630976"/>
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                           yFract="0.25922635"
                           z3="9.53983"
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                           xFract="0.43190475"
                           y3="9.48954"
                           yFract="0.73646674"
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                           x3="9.62888"
                           xFract="0.74728068"
                           y3="1.03509"
                           yFract="0.08033154"
                           z3="7.56552"
                           zFract="0.58714689"/>
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                           x3="11.86621"
                           xFract="0.92091598"
                           y3="0.97486"
                           yFract="0.07565719"
                           z3="5.40015"
                           zFract="0.41909628"/>
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                           x3="9.64224"
                           xFract="0.74831753"
                           y3="3.11093"
                           yFract="0.24143388"
                           z3="5.54059"
                           zFract="0.42999558"/>
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                           xFract="0.91398246"
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                           yFract="0.91221609"
                           z3="11.86783"
                           zFract="0.92104171"/>
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                           yFract="0.91709067"
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                           yFract="0.75000007"
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               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.09368"
                           xFract="0.08487861"
                           y3="0.90789"
                           yFract="0.07045977"
                           z3="3.17001"
                           zFract="0.24601898"/>
                     <atom elementType="Cu"
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                           x3="9.7025"
                           xFract="0.7529942"
                           y3="3.25308"
                           yFract="0.2524659"
                           z3="1.09203"
                           zFract="0.08475055"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.76747"
                           xFract="0.91325294"
                           y3="1.17848"
                           yFract="0.09145979"
                           z3="0.93347"
                           zFract="0.07244499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.56266"
                           xFract="0.74214146"
                           y3="1.21417"
                           yFract="0.09422963"
                           z3="3.08264"
                           zFract="0.23923834"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.36667"
                           xFract="0.57171448"
                           y3="11.89766"
                           yFract="0.92335676"
                           z3="11.86837"
                           zFract="0.92108362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.30757"
                           xFract="0.4119113"
                           y3="11.72673"
                           yFract="0.91009118"
                           z3="9.59183"
                           zFract="0.74440529"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.39115"
                           xFract="0.57361433"
                           y3="9.80736"
                           yFract="0.7611322"
                           z3="9.59105"
                           zFract="0.74434476"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2795"
                           xFract="0.40973284"
                           y3="9.88124"
                           yFract="0.7668659"
                           z3="11.71113"
                           zFract="0.90888049"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.34123"
                           xFract="0.56974013"
                           y3="11.86955"
                           yFract="0.92117519"
                           z3="7.49132"
                           zFract="0.58138835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.35957"
                           xFract="0.41594693"
                           y3="11.7730"
                           yFract="0.91368212"
                           z3="5.39384"
                           zFract="0.41860657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.48281"
                           xFract="0.58072791"
                           y3="9.68673"
                           yFract="0.75177032"
                           z3="5.36004"
                           zFract="0.41598341"/>
                     <atom elementType="Cu"
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                           x3="5.5562"
                           xFract="0.43120705"
                           y3="9.58689"
                           yFract="0.74402191"
                           z3="7.54802"
                           zFract="0.58578874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.56601"
                           xFract="0.58718492"
                           y3="11.60368"
                           yFract="0.90054148"
                           z3="3.27905"
                           zFract="0.25448138"/>
                     <atom elementType="Cu"
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                           x3="5.44494"
                           xFract="0.42257235"
                           y3="11.84091"
                           yFract="0.91895249"
                           z3="1.02333"
                           zFract="0.07941887"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.84847"
                           xFract="0.91953921"
                           y3="3.30865"
                           yFract="0.25677859"
                           z3="3.34085"
                           zFract="0.25927758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.60096"
                           xFract="0.58989733"
                           y3="9.58983"
                           yFract="0.74425008"
                           z3="1.03814"
                           zFract="0.08056825"/>
                     <atom elementType="Cu"
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                           xFract="0.58405109"
                           y3="7.61732"
                           yFract="0.591167"
                           z3="11.80206"
                           zFract="0.91593741"/>
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                           xFract="0.40510816"
                           y3="7.5622"
                           yFract="0.58688923"
                           z3="9.72892"
                           zFract="0.75504461"/>
                     <atom elementType="Cu"
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                           x3="7.45501"
                           xFract="0.5785704"
                           y3="5.28962"
                           yFract="0.41051824"
                           z3="9.48908"
                           zFract="0.73643104"/>
                     <atom elementType="Cu"
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                           x3="5.37275"
                           xFract="0.41696981"
                           y3="5.40107"
                           yFract="0.41916768"
                           z3="11.67878"
                           zFract="0.90636986"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.43615"
                           xFract="0.57710671"
                           y3="7.50811"
                           yFract="0.5826914"
                           z3="7.53344"
                           zFract="0.58465722"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48346"
                           xFract="0.58077835"
                           y3="5.36247"
                           yFract="0.416172"
                           z3="5.3060"
                           zFract="0.41178946"/>
                     <atom elementType="Cu"
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                           xFract="0.42051263"
                           y3="5.30417"
                           yFract="0.41164744"
                           z3="7.39172"
                           zFract="0.57365857"/>
                     <atom elementType="Cu"
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                           xFract="0.58823263"
                           y3="7.45139"
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                           xFract="0.41528804"
                           y3="7.49011"
                           yFract="0.58129445"
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                           xFract="0.58031658"
                           y3="5.3662"
                           yFract="0.41646148"
                           z3="1.13935"
                           zFract="0.08842298"/>
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                           id="a27"
                           x3="5.43129"
                           xFract="0.421513"
                           y3="5.36545"
                           yFract="0.41640327"
                           z3="3.10265"
                           zFract="0.24079129"/>
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                           id="a28"
                           x3="7.43199"
                           xFract="0.57678386"
                           y3="3.08512"
                           yFract="0.23943081"
                           z3="11.94146"
                           zFract="0.926756"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.5430"
                           xFract="0.43018262"
                           y3="3.34432"
                           yFract="0.25954688"
                           z3="9.5353"
                           zFract="0.7400181"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.57287"
                           xFract="0.43250078"
                           y3="9.48065"
                           yFract="0.73577681"
                           z3="3.14066"
                           zFract="0.24374118"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.62577"
                           xFract="0.74703932"
                           y3="1.03187"
                           yFract="0.08008164"
                           z3="7.56897"
                           zFract="0.58741464"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.86956"
                           xFract="0.92117597"
                           y3="0.96951"
                           yFract="0.07524199"
                           z3="5.40079"
                           zFract="0.41914595"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.64113"
                           xFract="0.74823138"
                           y3="3.10604"
                           yFract="0.24105438"
                           z3="5.54811"
                           zFract="0.4305792"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.77328"
                           xFract="0.91370385"
                           y3="11.74953"
                           yFract="0.91186065"
                           z3="11.86862"
                           zFract="0.92110302"/>
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                           id="a35"
                           x3="9.83172"
                           xFract="0.76302274"
                           y3="11.81744"
                           yFract="0.91713103"
                           z3="9.60596"
                           zFract="0.7455019"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.83276"
                           xFract="0.91831999"
                           y3="9.6639"
                           yFract="0.74999852"
                           z3="9.58364"
                           zFract="0.74376968"/>
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                           id="a37"
                           x3="9.59862"
                           xFract="0.74493225"
                           y3="9.60819"
                           yFract="0.74567496"
                           z3="11.94397"
                           zFract="0.9269508"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.92939"
                           xFract="0.92581927"
                           y3="11.84218"
                           yFract="0.91905105"
                           z3="7.5311"
                           zFract="0.58447561"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.65601"
                           xFract="0.74938619"
                           y3="11.97008"
                           yFract="0.92897715"
                           z3="5.34591"
                           zFract="0.41488681"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.9222167"
                           y3="9.81267"
                           yFract="0.7615443"
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                     <atom elementType="Cu"
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                           xFract="0.74825311"
                           y3="9.74765"
                           yFract="0.75649821"
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                           zFract="0.59066177"/>
                     <atom elementType="Cu"
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                           xFract="0.91851013"
                           y3="11.7894"
                           yFract="0.91495489"
                           z3="3.21649"
                           zFract="0.24962621"/>
                     <atom elementType="Cu"
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                           xFract="0.74902221"
                           y3="11.74735"
                           yFract="0.91169146"
                           z3="1.08604"
                           zFract="0.08428568"/>
                     <atom elementType="Cu"
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                           x3="11.90206"
                           xFract="0.92369824"
                           y3="9.7825"
                           yFract="0.75920286"
                           z3="0.99805"
                           zFract="0.07745693"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68261"
                           xFract="0.75145057"
                           y3="9.60159"
                           yFract="0.74516275"
                           z3="3.1801"
                           zFract="0.24680205"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.89547"
                           xFract="0.9231868"
                           y3="7.5437"
                           yFract="0.58545348"
                           z3="11.90718"
                           zFract="0.92409559"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.59341"
                           xFract="0.74452791"
                           y3="7.40521"
                           yFract="0.57470551"
                           z3="9.61318"
                           zFract="0.74606223"/>
                     <atom elementType="Cu"
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                           x3="11.82532"
                           xFract="0.91774258"
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                           yFract="0.41173979"
                           z3="9.57751"
                           zFract="0.74329394"/>
                     <atom elementType="Cu"
                           id="a49"
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                           xFract="0.73900298"
                           y3="5.53857"
                           yFract="0.42983881"
                           z3="11.63285"
                           zFract="0.90280532"/>
                     <atom elementType="Cu"
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                           xFract="0.9022186"
                           y3="7.56062"
                           yFract="0.58676661"
                           z3="7.61975"
                           zFract="0.59135558"/>
                     <atom elementType="Cu"
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                           x3="9.5701"
                           xFract="0.74271887"
                           y3="7.44799"
                           yFract="0.57802559"
                           z3="5.31242"
                           zFract="0.4122877"/>
                     <atom elementType="Cu"
                           id="a52"
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                           xFract="0.91529559"
                           y3="5.41198"
                           yFract="0.42001438"
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                           zFract="0.4261175"/>
                     <atom elementType="Cu"
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                           xFract="0.75770037"
                           y3="5.29003"
                           yFract="0.41055006"
                           z3="7.56293"
                           zFract="0.58694588"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.84137"
                           xFract="0.91898819"
                           y3="7.59327"
                           yFract="0.58930052"
                           z3="3.16441"
                           zFract="0.24558437"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.85928"
                           xFract="0.76516162"
                           y3="7.47964"
                           yFract="0.58048189"
                           z3="0.95587"
                           zFract="0.07418341"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.81641"
                           xFract="0.91705109"
                           y3="5.4110"
                           yFract="0.41993833"
                           z3="0.9871"
                           zFract="0.07660712"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.67629"
                           xFract="0.75096009"
                           y3="5.18724"
                           yFract="0.4025727"
                           z3="3.12778"
                           zFract="0.24274158"/>
                     <atom elementType="Cu"
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                           xFract="0.90837759"
                           y3="3.31143"
                           yFract="0.25699434"
                           z3="11.83778"
                           zFract="0.91870958"/>
                     <atom elementType="Cu"
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                           xFract="0.7487273"
                           y3="3.07076"
                           yFract="0.23831636"
                           z3="9.86354"
                           zFract="0.76549224"/>
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                           id="a60"
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                           xFract="0.91903553"
                           y3="1.04035"
                           yFract="0.08073976"
                           z3="9.64368"
                           zFract="0.74842928"/>
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                           xFract="0.76201616"
                           y3="1.08165"
                           yFract="0.08394498"
                           z3="11.84386"
                           zFract="0.91918144"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.71452"
                           xFract="0.90914358"
                           y3="3.09191"
                           yFract="0.23995777"
                           z3="7.40897"
                           zFract="0.57499731"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.52401"
                           xFract="0.58392537"
                           y3="1.10807"
                           yFract="0.08599539"
                           z3="9.66877"
                           zFract="0.75037647"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="5.17714"
                           xFract="0.40178886"
                           y3="0.92342"
                           yFract="0.07166502"
                           z3="11.69451"
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                     <atom elementType="Cu"
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                           x3="5.2807"
                           xFract="0.40982597"
                           y3="7.5628"
                           yFract="0.58693579"
                           z3="5.46321"
                           zFract="0.42399025"/>
                     <atom elementType="Cu"
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                           xFract="0.08651847"
                           y3="5.43425"
                           yFract="0.42174272"
                           z3="7.56763"
                           zFract="0.58731064"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.10094"
                           xFract="0.08544204"
                           y3="9.72414"
                           yFract="0.75467364"
                           z3="11.90168"
                           zFract="0.92366875"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.09825"
                           xFract="0.08523328"
                           y3="7.51116"
                           yFract="0.5829281"
                           z3="1.15935"
                           zFract="0.08997514"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="3.24129"
                           xFract="0.2515509"
                           y3="11.77437"
                           yFract="0.91378844"
                           z3="7.61143"
                           zFract="0.59070988"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="1.1338"
                           xFract="0.08799225"
                           y3="0.93417"
                           yFract="0.07249931"
                           z3="11.89796"
                           zFract="0.92338004"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="1.15623"
                           xFract="0.08973301"
                           y3="5.42467"
                           yFract="0.42099923"
                           z3="11.82256"
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                  <formula concise="Cu108O54">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.08506797"
                           y3="0.9023"
                           yFract="0.07002594"
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                           yFract="0.09178885"
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                           yFract="0.09463086"
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                           xFract="0.43308051"
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                           yFract="0.73509541"
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                           xFract="0.74680727"
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                           yFract="0.07983795"
                           z3="7.57228"
                           zFract="0.58767152"/>
                     <atom elementType="Cu"
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                           xFract="0.92143518"
                           y3="0.9642"
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                           z3="5.40135"
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                     <atom elementType="Cu"
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                           xFract="0.74814368"
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                           yFract="0.24068496"
                           z3="5.55544"
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                           xFract="0.91342756"
                           y3="11.74497"
                           yFract="0.91150676"
                           z3="11.86936"
                           zFract="0.92116045"/>
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                           xFract="0.76350934"
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                           yFract="0.91717061"
                           z3="9.60301"
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                     <atom elementType="Cu"
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                           xFract="0.91835103"
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                           yFract="0.75000007"
                           z3="9.58076"
                           zFract="0.74354617"/>
                     <atom elementType="Cu"
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                           xFract="0.74484456"
                           y3="9.60725"
                           yFract="0.74560201"
                           z3="11.94803"
                           zFract="0.92726589"/>
                     <atom elementType="Cu"
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                           xFract="0.92600398"
                           y3="11.84101"
                           yFract="0.91896025"
                           z3="7.52933"
                           zFract="0.58433825"/>
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                           xFract="0.74940792"
                           y3="11.97626"
                           yFract="0.92945677"
                           z3="5.3452"
                           zFract="0.4148317"/>
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                           xFract="0.92251161"
                           y3="9.81813"
                           yFract="0.76196804"
                           z3="5.34865"
                           zFract="0.41509945"/>
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                           xFract="0.74811497"
                           y3="9.75041"
                           yFract="0.75671241"
                           z3="7.61567"
                           zFract="0.59103894"/>
                     <atom elementType="Cu"
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                           xFract="0.91849926"
                           y3="11.78701"
                           yFract="0.91476941"
                           z3="3.21512"
                           zFract="0.24951989"/>
                     <atom elementType="Cu"
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                           xFract="0.74889881"
                           y3="11.74577"
                           yFract="0.91156884"
                           z3="1.08539"
                           zFract="0.08423524"/>
                     <atom elementType="Cu"
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                           xFract="0.92399625"
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                           yFract="0.75958392"
                           z3="0.99507"
                           zFract="0.07722566"/>
                     <atom elementType="Cu"
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                           xFract="0.75153672"
                           y3="9.59904"
                           yFract="0.74496485"
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                           zFract="0.24664916"/>
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                           xFract="0.92337539"
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                           xFract="0.74425939"
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                           zFract="0.745862"/>
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                           xFract="0.91784735"
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                           yFract="0.43033551"
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                           zFract="0.90228068"/>
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                           xFract="0.74239446"
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                           xFract="0.75805193"
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                           yFract="0.41030559"
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                           xFract="0.91704333"
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                           xFract="0.90806793"
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                           z3="11.83932"
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                           xFract="0.7486039"
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                           xFract="0.76233047"
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
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                           x3="1.09849"
                           xFract="0.0852519"
                           y3="0.89682"
                           yFract="0.06960065"
                           z3="3.16389"
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                     <atom elementType="Cu"
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                           y3="3.25512"
                           yFract="0.25262422"
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                     <atom elementType="Cu"
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                           x3="11.76477"
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                           y3="1.18692"
                           yFract="0.0921148"
                           z3="0.92185"
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                     <atom elementType="Cu"
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                           x3="9.55289"
                           xFract="0.74138323"
                           y3="1.22439"
                           yFract="0.09502278"
                           z3="3.07238"
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                     <atom elementType="Cu"
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                           y3="11.90546"
                           yFract="0.92396211"
                           z3="11.87311"
                           zFract="0.92145148"/>
                     <atom elementType="Cu"
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                           x3="5.30033"
                           xFract="0.41134942"
                           y3="11.72115"
                           yFract="0.90965813"
                           z3="9.58403"
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                     <atom elementType="Cu"
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                           xFract="0.57302063"
                           y3="9.81637"
                           yFract="0.76183145"
                           z3="9.5824"
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                     <atom elementType="Cu"
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                           y3="9.89707"
                           yFract="0.76809444"
                           z3="11.70501"
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                           xFract="0.56875295"
                           y3="11.87622"
                           yFract="0.92169284"
                           z3="7.49061"
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                     <atom elementType="Cu"
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                           xFract="0.41603463"
                           y3="11.76845"
                           yFract="0.913329"
                           z3="5.3969"
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                     <atom elementType="Cu"
                           id="a11"
                           x3="7.48382"
                           xFract="0.58080629"
                           y3="9.6847"
                           yFract="0.75161277"
                           z3="5.35487"
                           zFract="0.41558218"/>
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                           xFract="0.43250621"
                           y3="9.58131"
                           yFract="0.74358885"
                           z3="7.54933"
                           zFract="0.58589041"/>
                     <atom elementType="Cu"
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                           xFract="0.58760555"
                           y3="11.58729"
                           yFract="0.89926948"
                           z3="3.28401"
                           zFract="0.25486632"/>
                     <atom elementType="Cu"
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                           xFract="0.42308612"
                           y3="11.84288"
                           yFract="0.91910538"
                           z3="1.01905"
                           zFract="0.0790867"/>
                     <atom elementType="Cu"
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                           xFract="0.91975884"
                           y3="3.31561"
                           yFract="0.25731874"
                           z3="3.35044"
                           zFract="0.26002184"/>
                     <atom elementType="Cu"
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                           y3="7.62159"
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                           zFract="0.91553695"/>
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                           y3="7.56602"
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                           z3="9.7345"
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                           y3="5.2846"
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                           z3="9.47623"
                           zFract="0.73543378"/>
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                           yFract="0.41933531"
                           z3="11.66763"
                           zFract="0.90550453"/>
                     <atom elementType="Cu"
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                           y3="7.50946"
                           yFract="0.58279617"
                           z3="7.53697"
                           zFract="0.58493117"/>
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                           y3="5.36195"
                           yFract="0.41613164"
                           z3="5.30096"
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                           y3="5.29638"
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                           z3="7.38377"
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                           y3="7.44877"
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                           y3="7.49217"
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                           zFract="0.09140934"/>
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                           y3="5.36287"
                           yFract="0.41620304"
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                           zFract="0.08857587"/>
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                           xFract="0.42173884"
                           y3="5.36262"
                           yFract="0.41618364"
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                           zFract="0.24020767"/>
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                           xFract="0.57629027"
                           y3="3.07437"
                           yFract="0.23859652"
                           z3="11.95261"
                           zFract="0.92762134"/>
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                           xFract="0.4314422"
                           y3="3.35217"
                           yFract="0.2601561"
                           z3="9.52666"
                           zFract="0.73934756"/>
                     <atom elementType="Cu"
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                           xFract="0.43364162"
                           y3="9.46328"
                           yFract="0.73442875"
                           z3="3.13591"
                           zFract="0.24337254"/>
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                           id="a31"
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                           xFract="0.74658531"
                           y3="1.02571"
                           yFract="0.07960357"
                           z3="7.57542"
                           zFract="0.58791521"/>
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                           xFract="0.92169284"
                           y3="0.95897"
                           yFract="0.074424"
                           z3="5.40186"
                           zFract="0.41922899"/>
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                           xFract="0.74805366"
                           y3="3.09669"
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                           zFract="0.43169831"/>
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                           xFract="0.91315438"
                           y3="11.74049"
                           yFract="0.91115907"
                           z3="11.87005"
                           zFract="0.921214"/>
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                           xFract="0.76398043"
                           y3="11.81846"
                           yFract="0.91721019"
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                           zFract="0.74504789"/>
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                           zFract="0.92756391"/>
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                           y3="11.83975"
                           yFract="0.91886247"
                           z3="7.52751"
                           zFract="0.584197"/>
                     <atom elementType="Cu"
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                           y3="11.98226"
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                           z3="5.3445"
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                           y3="11.74424"
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                     <atom elementType="Cu"
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                           y3="9.59651"
                           yFract="0.7447685"
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                           zFract="0.24650325"/>
                     <atom elementType="Cu"
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                           x3="11.90022"
                           xFract="0.92355544"
                           y3="7.54386"
                           yFract="0.58546589"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.5898787"
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                     <atom elementType="Cu"
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                           z3="0.98101"
                           zFract="0.07613448"/>
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                     <atom elementType="Cu"
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                           y3="3.05984"
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                           z3="9.87819"
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                           z3="9.64576"
                           zFract="0.74859071"/>
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                           yFract="0.08360583"
                           z3="11.85116"
                           zFract="0.91974798"/>
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                           xFract="0.9088122"
                           y3="3.08441"
                           yFract="0.23937571"
                           z3="7.40299"
                           zFract="0.57453322"/>
                     <atom elementType="Cu"
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                           xFract="0.58387648"
                           y3="1.11173"
                           yFract="0.08627944"
                           z3="9.67018"
                           zFract="0.7504859"/>
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                           xFract="0.40076288"
                           y3="0.91341"
                           yFract="0.07088817"
                           z3="11.68176"
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                           xFract="0.4091826"
                           y3="7.56756"
                           yFract="0.58730521"
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                           xFract="0.08655572"
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                           x3="1.10399"
                           xFract="0.08567875"
                           y3="9.72995"
                           yFract="0.75512455"
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                     <atom elementType="Cu"
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                           y3="7.51448"
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                           z3="1.16353"
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                           y3="11.76983"
                           yFract="0.9134361"
                           z3="7.61788"
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                           x3="1.1433"
                           xFract="0.08872953"
                           y3="0.92704"
                           yFract="0.07194597"
                           z3="11.90109"
                           zFract="0.92362296"/>
                     <atom elementType="Cu"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.08542652"
                           y3="0.89145"
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                     <atom elementType="Cu"
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                           y3="3.2562"
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                     <atom elementType="Cu"
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                           yFract="0.2604417"
                           z3="9.5226"
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                           xFract="0.43418022"
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                           yFract="0.73377917"
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                           xFract="0.74637654"
                           y3="1.02284"
                           yFract="0.07938084"
                           z3="7.57837"
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                     <atom elementType="Cu"
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                           xFract="0.92194662"
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                           xFract="0.7479613"
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                           yFract="0.23998649"
                           z3="5.56934"
                           zFract="0.43222682"/>
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                           xFract="0.91288818"
                           y3="11.73611"
                           yFract="0.91081915"
                           z3="11.8707"
                           zFract="0.92126444"/>
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                           xFract="0.76443366"
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                           yFract="0.91724977"
                           z3="9.59727"
                           zFract="0.74482748"/>
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                           xFract="0.91839294"
                           y3="9.6641"
                           yFract="0.75001404"
                           z3="9.57549"
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                     <atom elementType="Cu"
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                           xFract="0.74470874"
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                           z3="11.95548"
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                           xFract="0.92632993"
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                           yFract="0.9187608"
                           z3="7.52564"
                           zFract="0.58405187"/>
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                           xFract="0.74945604"
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                           yFract="0.93037255"
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                           xFract="0.92307504"
                           y3="9.82864"
                           yFract="0.76278371"
                           z3="5.34582"
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                           xFract="0.74784412"
                           y3="9.75569"
                           yFract="0.75712218"
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                           xFract="0.91849693"
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                           yFract="0.91442327"
                           z3="3.21276"
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                           xFract="0.74866288"
                           y3="11.74276"
                           yFract="0.91133524"
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                           xFract="0.92455814"
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                           yFract="0.76032818"
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                           xFract="0.75169349"
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                           zFract="0.24636589"/>
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                           xFract="0.9237254"
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                           xFract="0.74374562"
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                           z3="9.60567"
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                           yFract="0.4109606"
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                           yFract="0.43128155"
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                           xFract="0.90052053"
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               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.10287"
                           xFract="0.08559183"
                           y3="0.88619"
                           yFract="0.06877567"
                           z3="3.15847"
                           zFract="0.24512338"/>
                     <atom elementType="Cu"
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                           x3="9.71115"
                           xFract="0.75366551"
                           y3="3.25733"
                           yFract="0.25279573"
                           z3="1.09732"
                           zFract="0.0851611"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.76213"
                           xFract="0.91283851"
                           y3="1.19518"
                           yFract="0.09275585"
                           z3="0.91119"
                           zFract="0.07071588"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.54386"
                           xFract="0.74068243"
                           y3="1.23411"
                           yFract="0.09577714"
                           z3="3.06262"
                           zFract="0.23768463"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.3443"
                           xFract="0.56997839"
                           y3="11.91381"
                           yFract="0.92461013"
                           z3="11.87853"
                           zFract="0.92187212"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.29375"
                           xFract="0.41083876"
                           y3="11.71561"
                           yFract="0.90922818"
                           z3="9.57701"
                           zFract="0.74325514"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.37641"
                           xFract="0.57247039"
                           y3="9.82476"
                           yFract="0.76248259"
                           z3="9.57425"
                           zFract="0.74304094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.25991"
                           xFract="0.40821249"
                           y3="9.91143"
                           yFract="0.7692089"
                           z3="11.69979"
                           zFract="0.90800041"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.31672"
                           xFract="0.56783795"
                           y3="11.88267"
                           yFract="0.92219341"
                           z3="7.49004"
                           zFract="0.58128902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.36148"
                           xFract="0.41609517"
                           y3="11.76455"
                           yFract="0.91302633"
                           z3="5.39944"
                           zFract="0.41904118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.4850"
                           xFract="0.58089787"
                           y3="9.68253"
                           yFract="0.75144436"
                           z3="5.34964"
                           zFract="0.41517628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58829"
                           xFract="0.4336975"
                           y3="9.57557"
                           yFract="0.74314338"
                           z3="7.55094"
                           zFract="0.58601536"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.5767"
                           xFract="0.58801455"
                           y3="11.57202"
                           yFract="0.89808441"
                           z3="3.28871"
                           zFract="0.25523108"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.45767"
                           xFract="0.4235603"
                           y3="11.84478"
                           yFract="0.91925284"
                           z3="1.01498"
                           zFract="0.07877084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.85377"
                           xFract="0.91995053"
                           y3="3.32199"
                           yFract="0.25781388"
                           z3="3.35916"
                           zFract="0.26069858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.61181"
                           xFract="0.59073937"
                           y3="9.58105"
                           yFract="0.74356868"
                           z3="1.03544"
                           zFract="0.0803587"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.51929"
                           xFract="0.58355906"
                           y3="7.62529"
                           yFract="0.59178553"
                           z3="11.79172"
                           zFract="0.91513494"/>
                     <atom elementType="Cu"
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                           x3="5.19693"
                           xFract="0.40332473"
                           y3="7.56934"
                           yFract="0.58744335"
                           z3="9.74002"
                           zFract="0.75590606"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.44295"
                           xFract="0.57763444"
                           y3="5.28005"
                           yFract="0.40977552"
                           z3="9.4643"
                           zFract="0.73450791"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37503"
                           xFract="0.41714676"
                           y3="5.40551"
                           yFract="0.41951226"
                           z3="11.65682"
                           zFract="0.90466559"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.42663"
                           xFract="0.57636788"
                           y3="7.51081"
                           yFract="0.58290094"
                           z3="7.54032"
                           zFract="0.58519116"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.4788"
                           xFract="0.5804167"
                           y3="5.36129"
                           yFract="0.41608042"
                           z3="5.2961"
                           zFract="0.41102114"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42159"
                           xFract="0.4207602"
                           y3="5.2892"
                           yFract="0.41048564"
                           z3="7.37613"
                           zFract="0.57244866"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.59633"
                           xFract="0.589538"
                           y3="7.44691"
                           yFract="0.57794177"
                           z3="2.98748"
                           zFract="0.23185314"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.33988"
                           xFract="0.41441883"
                           y3="7.49455"
                           yFract="0.58163903"
                           z3="1.18115"
                           zFract="0.091667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.47886"
                           xFract="0.58042136"
                           y3="5.35891"
                           yFract="0.41589571"
                           z3="1.14231"
                           zFract="0.0886527"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4364"
                           xFract="0.42190958"
                           y3="5.35941"
                           yFract="0.41593452"
                           z3="3.08859"
                           zFract="0.23970011"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.41977"
                           xFract="0.57583548"
                           y3="3.06439"
                           yFract="0.23782199"
                           z3="11.96314"
                           zFract="0.92843855"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.57452"
                           xFract="0.43262883"
                           y3="3.35937"
                           yFract="0.26071488"
                           z3="9.51871"
                           zFract="0.73873058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60116"
                           xFract="0.43469631"
                           y3="9.4468"
                           yFract="0.73314977"
                           z3="3.13157"
                           zFract="0.24303572"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.61472"
                           xFract="0.74618175"
                           y3="1.02012"
                           yFract="0.07916974"
                           z3="7.5811"
                           zFract="0.58835603"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.88269"
                           xFract="0.92219497"
                           y3="0.94882"
                           yFract="0.07363627"
                           z3="5.40266"
                           zFract="0.41929107"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.63643"
                           xFract="0.74786662"
                           y3="3.08807"
                           yFract="0.23965976"
                           z3="5.57586"
                           zFract="0.43273283"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.75944"
                           xFract="0.91262975"
                           y3="11.73187"
                           yFract="0.91049009"
                           z3="11.87133"
                           zFract="0.92131334"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.8555"
                           xFract="0.76486827"
                           y3="11.81945"
                           yFract="0.91728702"
                           z3="9.59451"
                           zFract="0.74461328"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.83383"
                           xFract="0.91840303"
                           y3="9.66426"
                           yFract="0.75002646"
                           z3="9.57312"
                           zFract="0.74295324"/>
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                           id="a37"
                           x3="9.59511"
                           xFract="0.74465985"
                           y3="9.60527"
                           yFract="0.74544835"
                           z3="11.95884"
                           zFract="0.92810484"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.9378"
                           xFract="0.92647196"
                           y3="11.83708"
                           yFract="0.91865525"
                           z3="7.52376"
                           zFract="0.58390597"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.65724"
                           xFract="0.74948165"
                           y3="11.99365"
                           yFract="0.93080638"
                           z3="5.3432"
                           zFract="0.41467649"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.89744"
                           xFract="0.92333969"
                           y3="9.83366"
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                           zFract="0.41477815"/>
                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.74771373"
                           y3="9.7582"
                           yFract="0.75731698"
                           z3="7.62954"
                           zFract="0.59211537"/>
                     <atom elementType="Cu"
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                           x3="11.83517"
                           xFract="0.91850702"
                           y3="11.78053"
                           yFract="0.91426651"
                           z3="3.21181"
                           zFract="0.249263"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.64527"
                           xFract="0.74855268"
                           y3="11.74134"
                           yFract="0.91122504"
                           z3="1.08357"
                           zFract="0.08409399"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.9165"
                           xFract="0.9248189"
                           y3="9.80164"
                           yFract="0.76068828"
                           z3="0.98709"
                           zFract="0.07660634"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68664"
                           xFract="0.75176333"
                           y3="9.59153"
                           yFract="0.74438201"
                           z3="3.17283"
                           zFract="0.24623783"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.90449"
                           xFract="0.92388683"
                           y3="7.54378"
                           yFract="0.58545968"
                           z3="11.91763"
                           zFract="0.9249066"/>
                     <atom elementType="Cu"
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                           x3="9.58021"
                           xFract="0.74350349"
                           y3="7.38934"
                           yFract="0.57347386"
                           z3="9.60335"
                           zFract="0.74529934"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.8306"
                           xFract="0.91815235"
                           y3="5.29217"
                           yFract="0.41071614"
                           z3="9.55994"
                           zFract="0.74193037"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.49673"
                           xFract="0.73702475"
                           y3="5.56291"
                           yFract="0.4317278"
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                           zFract="0.90080768"/>
                     <atom elementType="Cu"
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                           x3="11.59644"
                           xFract="0.8999796"
                           y3="7.56897"
                           yFract="0.58741464"
                           z3="7.63795"
                           zFract="0.59276805"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.55374"
                           xFract="0.74144919"
                           y3="7.43765"
                           yFract="0.57722312"
                           z3="5.30209"
                           zFract="0.41148601"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.78964"
                           xFract="0.91497352"
                           y3="5.4208"
                           yFract="0.42069889"
                           z3="5.51141"
                           zFract="0.42773097"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.78023"
                           xFract="0.75902669"
                           y3="5.27757"
                           yFract="0.40958306"
                           z3="7.56915"
                           zFract="0.58742861"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.84991"
                           xFract="0.91965097"
                           y3="7.60768"
                           yFract="0.59041885"
                           z3="3.15819"
                           zFract="0.24510165"/>
                     <atom elementType="Cu"
                           id="a55"
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                           xFract="0.767531"
                           y3="7.47422"
                           yFract="0.58006125"
                           z3="0.93577"
                           zFract="0.07262349"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.81634"
                           xFract="0.91704566"
                           y3="5.42046"
                           yFract="0.4206725"
                           z3="0.97511"
                           zFract="0.0756766"/>
                     <atom elementType="Cu"
                           id="a57"
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                           xFract="0.75161045"
                           y3="5.16356"
                           yFract="0.40073494"
                           z3="3.10704"
                           zFract="0.24113199"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.68962"
                           xFract="0.90721114"
                           y3="3.3282"
                           yFract="0.25829583"
                           z3="11.84378"
                           zFract="0.91917523"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.64095"
                           xFract="0.74821741"
                           y3="3.04982"
                           yFract="0.23669124"
                           z3="9.89164"
                           zFract="0.76767303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.84028"
                           xFract="0.9189036"
                           y3="1.04067"
                           yFract="0.08076459"
                           z3="9.64747"
                           zFract="0.74872342"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.83453"
                           xFract="0.76324082"
                           y3="1.07331"
                           yFract="0.08329773"
                           z3="11.85785"
                           zFract="0.92026718"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.70671"
                           xFract="0.90853746"
                           y3="3.07784"
                           yFract="0.23886583"
                           z3="7.39771"
                           zFract="0.57412345"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.52264"
                           xFract="0.58381905"
                           y3="1.11526"
                           yFract="0.08655339"
                           z3="9.67166"
                           zFract="0.75060076"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="5.1511"
                           xFract="0.39976794"
                           y3="0.90369"
                           yFract="0.07013381"
                           z3="11.67013"
                           zFract="0.90569855"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.26423"
                           xFract="0.40854776"
                           y3="7.57243"
                           yFract="0.58768316"
                           z3="5.4767"
                           zFract="0.42503719"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="1.11537"
                           xFract="0.08656193"
                           y3="5.43732"
                           yFract="0.42198098"
                           z3="7.58214"
                           zFract="0.58843674"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.10688"
                           xFract="0.08590304"
                           y3="9.73539"
                           yFract="0.75554674"
                           z3="11.9139"
                           zFract="0.92461712"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.09696"
                           xFract="0.08513316"
                           y3="7.51741"
                           yFract="0.58341315"
                           z3="1.16772"
                           zFract="0.09062472"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="3.24209"
                           xFract="0.25161298"
                           y3="11.76561"
                           yFract="0.91310859"
                           z3="7.6240"
                           zFract="0.59168542"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="1.15271"
                           xFract="0.08945982"
                           y3="0.92085"
                           yFract="0.07146557"
                           z3="11.90355"
                           zFract="0.92381387"/>
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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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                           yFract="0.73254209"
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                           xFract="0.74776961"
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                           yFract="0.23935088"
                           z3="5.58206"
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                           yFract="0.91017189"
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                           yFract="0.91732427"
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                           xFract="0.7446226"
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                           yFract="0.91854815"
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                           yFract="0.93122236"
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                           xFract="0.74758723"
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                           xFract="0.91852565"
                           y3="11.77867"
                           yFract="0.91412215"
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                           xFract="0.92506647"
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                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO0O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;s19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s29;;;;;;;;;;;;;;s77;;;;;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s104s105;s42s43s44s45;s16s55;;s38s39s40s41;s11s24s45s51;s1s93s94s95;s103;s19s53s59s89;s61;s58s59s60s61;s28s29s63s64;s85s92;s14;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s4s91;s31s32s33s62;s15s52;s89s90s91s92;s2s3s4s15;s31s63;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.1067"
                           xFract="0.08588907"
                           y3="0.8760"
                           yFract="0.06798484"
                           z3="3.15389"
                           zFract="0.24476793"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.71484"
                           xFract="0.75395189"
                           y3="3.25975"
                           yFract="0.25298354"
                           z3="1.09934"
                           zFract="0.08531787"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.75947"
                           xFract="0.91263208"
                           y3="1.20331"
                           yFract="0.0933868"
                           z3="0.90168"
                           zFract="0.06997782"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.53568"
                           xFract="0.74004759"
                           y3="1.24322"
                           yFract="0.09648415"
                           z3="3.05345"
                           zFract="0.23697296"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.33576"
                           xFract="0.56931561"
                           y3="11.92268"
                           yFract="0.92529852"
                           z3="11.88464"
                           zFract="0.9223463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.28795"
                           xFract="0.41038863"
                           y3="11.71011"
                           yFract="0.90880133"
                           z3="9.57087"
                           zFract="0.74277862"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.36993"
                           xFract="0.57196749"
                           y3="9.8325"
                           yFract="0.76308327"
                           z3="9.5667"
                           zFract="0.742455"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.25033"
                           xFract="0.40746901"
                           y3="9.92418"
                           yFract="0.7701984"
                           z3="11.69552"
                           zFract="0.90766903"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.30596"
                           xFract="0.56700289"
                           y3="11.88879"
                           yFract="0.92266838"
                           z3="7.48962"
                           zFract="0.58125642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.36183"
                           xFract="0.41612233"
                           y3="11.76144"
                           yFract="0.91278496"
                           z3="5.40137"
                           zFract="0.41919096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.48624"
                           xFract="0.5809941"
                           y3="9.6803"
                           yFract="0.7512713"
                           z3="5.3445"
                           zFract="0.41477738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.60204"
                           xFract="0.43476461"
                           y3="9.56964"
                           yFract="0.74268317"
                           z3="7.55292"
                           zFract="0.58616902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.58176"
                           xFract="0.58840725"
                           y3="11.5580"
                           yFract="0.89699634"
                           z3="3.29309"
                           zFract="0.255571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.46318"
                           xFract="0.42398793"
                           y3="11.84663"
                           yFract="0.91939641"
                           z3="1.01113"
                           zFract="0.07847205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.85583"
                           xFract="0.92011041"
                           y3="3.3277"
                           yFract="0.25825703"
                           z3="3.36692"
                           zFract="0.26130082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.61606"
                           xFract="0.59106921"
                           y3="9.57783"
                           yFract="0.74331878"
                           z3="1.03495"
                           zFract="0.08032067"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.51629"
                           xFract="0.58332623"
                           y3="7.62846"
                           yFract="0.59203155"
                           z3="11.78668"
                           zFract="0.9147438"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.18719"
                           xFract="0.40256882"
                           y3="7.57209"
                           yFract="0.58765677"
                           z3="9.74543"
                           zFract="0.75632592"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.43756"
                           xFract="0.57721613"
                           y3="5.27599"
                           yFract="0.40946044"
                           z3="9.45337"
                           zFract="0.73365965"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37666"
                           xFract="0.41727326"
                           y3="5.40793"
                           yFract="0.41970007"
                           z3="11.64642"
                           zFract="0.90385846"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.42235"
                           xFract="0.57603571"
                           y3="7.51207"
                           yFract="0.58299873"
                           z3="7.54339"
                           zFract="0.58542942"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47706"
                           xFract="0.58028166"
                           y3="5.36044"
                           yFract="0.41601445"
                           z3="5.29142"
                           zFract="0.41065793"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4233"
                           xFract="0.42089291"
                           y3="5.28278"
                           yFract="0.4099874"
                           z3="7.3688"
                           zFract="0.57187979"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.60478"
                           xFract="0.59019379"
                           y3="7.4458"
                           yFract="0.57785563"
                           z3="2.9764"
                           zFract="0.23099324"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.33436"
                           xFract="0.41399043"
                           y3="7.49718"
                           yFract="0.58184314"
                           z3="1.18385"
                           zFract="0.09187655"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.48075"
                           xFract="0.58056804"
                           y3="5.35436"
                           yFract="0.41554259"
                           z3="1.14231"
                           zFract="0.0886527"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43786"
                           xFract="0.42202289"
                           y3="5.35587"
                           yFract="0.41565978"
                           z3="3.08311"
                           zFract="0.23927482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.41443"
                           xFract="0.57542106"
                           y3="3.05528"
                           yFract="0.23711498"
                           z3="11.97293"
                           zFract="0.92919834"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.58869"
                           xFract="0.43372854"
                           y3="3.3659"
                           yFract="0.26122166"
                           z3="9.51146"
                           zFract="0.73816792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61359"
                           xFract="0.43566099"
                           y3="9.43142"
                           yFract="0.73195615"
                           z3="3.12766"
                           zFract="0.24273227"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.61024"
                           xFract="0.74583406"
                           y3="1.01516"
                           yFract="0.07878481"
                           z3="7.58592"
                           zFract="0.5887301"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.88888"
                           xFract="0.92267536"
                           y3="0.93918"
                           yFract="0.07288813"
                           z3="5.40322"
                           zFract="0.41933453"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.6339"
                           xFract="0.74767027"
                           y3="3.08032"
                           yFract="0.23905829"
                           z3="5.58795"
                           zFract="0.43367111"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.75314"
                           xFract="0.91214081"
                           y3="11.72383"
                           yFract="0.90986612"
                           z3="11.87254"
                           zFract="0.92140724"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.86595"
                           xFract="0.76567927"
                           y3="11.82039"
                           yFract="0.91735997"
                           z3="9.58925"
                           zFract="0.74420506"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.83383"
                           xFract="0.91840303"
                           y3="9.66474"
                           yFract="0.75006371"
                           z3="9.56894"
                           zFract="0.74262884"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.59428"
                           xFract="0.74459543"
                           y3="9.60456"
                           yFract="0.74539325"
                           z3="11.96488"
                           zFract="0.92857359"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.94096"
                           xFract="0.9267172"
                           y3="11.8343"
                           yFract="0.9184395"
                           z3="7.5200"
                           zFract="0.58361416"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.65791"
                           xFract="0.74953365"
                           y3="12.00416"
                           yFract="0.93162204"
                           z3="5.34201"
                           zFract="0.41458413"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.90375"
                           xFract="0.9238294"
                           y3="9.84321"
                           yFract="0.76391446"
                           z3="5.34213"
                           zFract="0.41459345"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.63127"
                           xFract="0.74746616"
                           y3="9.76296"
                           yFract="0.7576864"
                           z3="7.63801"
                           zFract="0.59277271"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.83577"
                           xFract="0.91855359"
                           y3="11.77697"
                           yFract="0.91399022"
                           z3="3.21042"
                           zFract="0.24915513"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.64265"
                           xFract="0.74834935"
                           y3="11.7386"
                           yFract="0.91101239"
                           z3="1.08253"
                           zFract="0.08401328"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.92271"
                           xFract="0.92530085"
                           y3="9.8106"
                           yFract="0.76138365"
                           z3="0.98267"
                           zFract="0.07626331"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68819"
                           xFract="0.75188363"
                           y3="9.5867"
                           yFract="0.74400716"
                           z3="3.16989"
                           zFract="0.24600967"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.90829"
                           xFract="0.92418174"
                           y3="7.54347"
                           yFract="0.58543563"
                           z3="11.92202"
                           zFract="0.9252473"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.57438"
                           xFract="0.74305103"
                           y3="7.38225"
                           yFract="0.57292362"
                           z3="9.59902"
                           zFract="0.7449633"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.83301"
                           xFract="0.91833939"
                           y3="5.28623"
                           yFract="0.41025514"
                           z3="9.55197"
                           zFract="0.74131183"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.48536"
                           xFract="0.73614234"
                           y3="5.57369"
                           yFract="0.43256442"
                           z3="11.59567"
                           zFract="0.89991984"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.58301"
                           xFract="0.89893732"
                           y3="7.57237"
                           yFract="0.5876785"
                           z3="7.64579"
                           zFract="0.5933765"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.54601"
                           xFract="0.74084928"
                           y3="7.43326"
                           yFract="0.57688242"
                           z3="5.29715"
                           zFract="0.41110263"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.78779"
                           xFract="0.91482994"
                           y3="5.42488"
                           yFract="0.42101553"
                           z3="5.5207"
                           zFract="0.42845195"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.78759"
                           xFract="0.75959789"
                           y3="5.27151"
                           yFract="0.40911275"
                           z3="7.57234"
                           zFract="0.58767618"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.85375"
                           xFract="0.91994898"
                           y3="7.61404"
                           yFract="0.59091244"
                           z3="3.1555"
                           zFract="0.24489288"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.90431"
                           xFract="0.76865632"
                           y3="7.4710"
                           yFract="0.57981135"
                           z3="0.9274"
                           zFract="0.07197391"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.81668"
                           xFract="0.91707204"
                           y3="5.42452"
                           yFract="0.42098759"
                           z3="0.96946"
                           zFract="0.07523811"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.68821"
                           xFract="0.75188518"
                           y3="5.15259"
                           yFract="0.39988358"
                           z3="3.09813"
                           zFract="0.2404405"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.68312"
                           xFract="0.90670668"
                           y3="3.33601"
                           yFract="0.25890195"
                           z3="11.84657"
                           zFract="0.91939176"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.6375"
                           xFract="0.74794966"
                           y3="3.04076"
                           yFract="0.23598811"
                           z3="9.9038"
                           zFract="0.76861674"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83996"
                           xFract="0.91887876"
                           y3="1.04016"
                           yFract="0.08072501"
                           z3="9.6486"
                           zFract="0.74881111"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.84198"
                           xFract="0.763819"
                           y3="1.06984"
                           yFract="0.08302843"
                           z3="11.8638"
                           zFract="0.92072895"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.70385"
                           xFract="0.9083155"
                           y3="3.07218"
                           yFract="0.23842656"
                           z3="7.39311"
                           zFract="0.57376645"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.52182"
                           xFract="0.58375541"
                           y3="1.11861"
                           yFract="0.08681338"
                           z3="9.67319"
                           zFract="0.7507195"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="5.13881"
                           xFract="0.39881413"
                           y3="0.89433"
                           yFract="0.0694074"
                           z3="11.65973"
                           zFract="0.90489143"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.25625"
                           xFract="0.40792845"
                           y3="7.57735"
                           yFract="0.58806499"
                           z3="5.48219"
                           zFract="0.42546326"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="1.11509"
                           xFract="0.0865402"
                           y3="5.43809"
                           yFract="0.42204073"
                           z3="7.58904"
                           zFract="0.58897223"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.10959"
                           xFract="0.08611336"
                           y3="9.7404"
                           yFract="0.75593555"
                           z3="11.91938"
                           zFract="0.92504241"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.09703"
                           xFract="0.0851386"
                           y3="7.51972"
                           yFract="0.58359243"
                           z3="1.17204"
                           zFract="0.09095999"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="3.24257"
                           xFract="0.25165023"
                           y3="11.76174"
                           yFract="0.91280825"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</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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                           yFract="0.4155131"
                           z3="3.08076"
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                           xFract="0.57522936"
                           y3="3.05104"
                           yFract="0.23678592"
                           z3="11.97755"
                           zFract="0.92955689"/>
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                           xFract="0.43424463"
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                           yFract="0.26145682"
                           z3="9.50809"
                           zFract="0.73790638"/>
                     <atom elementType="Cu"
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                           xFract="0.43611111"
                           y3="9.42416"
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                           z3="3.12584"
                           zFract="0.24259102"/>
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                           xFract="0.74568117"
                           y3="1.01292"
                           yFract="0.07861096"
                           z3="7.5880"
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                     <atom elementType="Cu"
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                           xFract="0.92290663"
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                           yFract="0.07253036"
                           z3="5.40342"
                           zFract="0.41935006"/>
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                           xFract="0.74756783"
                           y3="3.07677"
                           yFract="0.23878278"
                           z3="5.59353"
                           zFract="0.43410416"/>
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                           xFract="0.91191187"
                           y3="11.72005"
                           yFract="0.90957276"
                           z3="11.87313"
                           zFract="0.92145303"/>
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                           xFract="0.76605645"
                           y3="11.82083"
                           yFract="0.91739412"
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                           xFract="0.91839216"
                           y3="9.66507"
                           yFract="0.75008932"
                           z3="9.56712"
                           zFract="0.74248759"/>
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                           xFract="0.74457914"
                           y3="9.60436"
                           yFract="0.74537773"
                           z3="11.96758"
                           zFract="0.92878313"/>
                     <atom elementType="Cu"
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                           xFract="0.92682275"
                           y3="11.83289"
                           yFract="0.91833007"
                           z3="7.51813"
                           zFract="0.58346903"/>
                     <atom elementType="Cu"
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                           xFract="0.74956003"
                           y3="12.00908"
                           yFract="0.93200387"
                           z3="5.34146"
                           zFract="0.41454145"/>
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                           xFract="0.92405368"
                           y3="9.84776"
                           yFract="0.76426758"
                           z3="5.34108"
                           zFract="0.41451196"/>
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                           xFract="0.74734975"
                           y3="9.76523"
                           yFract="0.75786257"
                           z3="7.64199"
                           zFract="0.59308159"/>
                     <atom elementType="Cu"
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                           xFract="0.91859161"
                           y3="11.77544"
                           yFract="0.91387148"
                           z3="3.20999"
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                     <atom elementType="Cu"
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                           xFract="0.74825777"
                           y3="11.73729"
                           yFract="0.91091072"
                           z3="1.08209"
                           zFract="0.08397913"/>
                     <atom elementType="Cu"
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                           xFract="0.92552203"
                           y3="9.81491"
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                           xFract="0.75193407"
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                           yFract="0.74382323"
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                     <atom elementType="Cu"
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                           xFract="0.92431755"
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                           yFract="0.58541778"
                           z3="11.92401"
                           zFract="0.92540174"/>
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                           xFract="0.74284149"
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                           yFract="0.43295556"
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                           xFract="0.8984352"
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                           xFract="0.74055748"
                           y3="7.43127"
                           yFract="0.57672798"
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                           xFract="0.91476242"
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                           xFract="0.91709222"
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                           xFract="0.74781385"
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                           xFract="0.91888032"
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                           xFract="0.58372126"
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                           xFract="0.08621425"
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                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a150" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO0O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;;;s7;;;;;;;;;;;;;;;;;s19;;;;;;;;;;;;;;;;;;;;s47;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s8;;s29;;;;;;;;;;;;;;s77;;;;;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s104s105;s42s43s44s45;s16s55;;s38s39s40s41;s11s24s45s51;s1s93s94s95;s103;s19s53s59s89;s100;s58s59s60s61;s28s29s63s64;s85s92;s14;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s4s91;s31s32s33s62;s86s105;s89s90s91s92;s2s3s4s15;s9s35;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.10994"
                           xFract="0.08614052"
                           y3="0.86617"
                           yFract="0.06722195"
                           z3="3.15018"
                           zFract="0.24448001"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.71802"
                           xFract="0.75419868"
                           y3="3.26243"
                           yFract="0.25319154"
                           z3="1.10084"
                           zFract="0.08543428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.7567"
                           xFract="0.9124171"
                           y3="1.21138"
                           yFract="0.0940131"
                           z3="0.89335"
                           zFract="0.06933134"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.52833"
                           xFract="0.73947717"
                           y3="1.25174"
                           yFract="0.09714537"
                           z3="3.04484"
                           zFract="0.23630475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.32896"
                           xFract="0.56878788"
                           y3="11.93203"
                           yFract="0.92602416"
                           z3="11.89139"
                           zFract="0.92287016"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.28294"
                           xFract="0.40999981"
                           y3="11.70463"
                           yFract="0.90837604"
                           z3="9.56559"
                           zFract="0.74236885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.36402"
                           xFract="0.57150882"
                           y3="9.83962"
                           yFract="0.76363585"
                           z3="9.55977"
                           zFract="0.74191717"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24094"
                           xFract="0.40674027"
                           y3="9.93536"
                           yFract="0.77106606"
                           z3="11.69219"
                           zFract="0.90741059"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2962"
                           xFract="0.56624543"
                           y3="11.89459"
                           yFract="0.9231185"
                           z3="7.48933"
                           zFract="0.58123391"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.36169"
                           xFract="0.41611146"
                           y3="11.75919"
                           yFract="0.91261034"
                           z3="5.40264"
                           zFract="0.41928952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.48746"
                           xFract="0.58108879"
                           y3="9.67809"
                           yFract="0.75109978"
                           z3="5.33951"
                           zFract="0.41439011"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.6142"
                           xFract="0.43570833"
                           y3="9.56348"
                           yFract="0.7422051"
                           z3="7.55531"
                           zFract="0.58635451"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.58658"
                           xFract="0.58878132"
                           y3="11.54516"
                           yFract="0.89599985"
                           z3="3.29714"
                           zFract="0.25588532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.46807"
                           xFract="0.42436743"
                           y3="11.84848"
                           yFract="0.91953999"
                           z3="1.00746"
                           zFract="0.07818722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.85746"
                           xFract="0.92023691"
                           y3="3.33277"
                           yFract="0.2586505"
                           z3="3.37371"
                           zFract="0.26182778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.61962"
                           xFract="0.5913455"
                           y3="9.57533"
                           yFract="0.74312476"
                           z3="1.03496"
                           zFract="0.08032145"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.51354"
                           xFract="0.58311281"
                           y3="7.63117"
                           yFract="0.59224187"
                           z3="11.78184"
                           zFract="0.91436817"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.17865"
                           xFract="0.40190605"
                           y3="7.57429"
                           yFract="0.58782751"
                           z3="9.75075"
                           zFract="0.7567388"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.43265"
                           xFract="0.57683508"
                           y3="5.27238"
                           yFract="0.40918027"
                           z3="9.44338"
                           zFract="0.73288435"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37861"
                           xFract="0.4174246"
                           y3="5.41049"
                           yFract="0.41989875"
                           z3="11.63641"
                           zFract="0.9030816"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.41836"
                           xFract="0.57572606"
                           y3="7.51324"
                           yFract="0.58308953"
                           z3="7.54614"
                           zFract="0.58564284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47576"
                           xFract="0.58018077"
                           y3="5.35936"
                           yFract="0.41593064"
                           z3="5.28689"
                           zFract="0.41030637"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42514"
                           xFract="0.42103571"
                           y3="5.27711"
                           yFract="0.40954736"
                           z3="7.36174"
                           zFract="0.57133188"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.61318"
                           xFract="0.5908457"
                           y3="7.4454"
                           yFract="0.57782458"
                           z3="2.96681"
                           zFract="0.23024898"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.32896"
                           xFract="0.41357134"
                           y3="7.50003"
                           yFract="0.58206432"
                           z3="1.18599"
                           zFract="0.09204263"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.4834"
                           xFract="0.5807737"
                           y3="5.34923"
                           yFract="0.41514446"
                           z3="1.14136"
                           zFract="0.08857897"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4386"
                           xFract="0.42208032"
                           y3="5.35202"
                           yFract="0.41536099"
                           z3="3.07865"
                           zFract="0.23892869"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.40961"
                           xFract="0.57504698"
                           y3="3.04701"
                           yFract="0.23647316"
                           z3="11.9820"
                           zFract="0.92990224"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.60171"
                           xFract="0.434739"
                           y3="3.37182"
                           yFract="0.2616811"
                           z3="9.50488"
                           zFract="0.73765725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.62493"
                           xFract="0.43654106"
                           y3="9.41716"
                           yFract="0.73084946"
                           z3="3.1241"
                           zFract="0.24245598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.60646"
                           xFract="0.7455407"
                           y3="1.01082"
                           yFract="0.07844799"
                           z3="7.58989"
                           zFract="0.5890382"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.89477"
                           xFract="0.92313247"
                           y3="0.93008"
                           yFract="0.0721819"
                           z3="5.40356"
                           zFract="0.41936092"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.63121"
                           xFract="0.74746151"
                           y3="3.07342"
                           yFract="0.2385228"
                           z3="5.59882"
                           zFract="0.43451471"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.74736"
                           xFract="0.91169224"
                           y3="11.71643"
                           yFract="0.90929182"
                           z3="11.87372"
                           zFract="0.92149882"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.87545"
                           xFract="0.76641655"
                           y3="11.82126"
                           yFract="0.91742749"
                           z3="9.58432"
                           zFract="0.74382246"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.83348"
                           xFract="0.91837586"
                           y3="9.66545"
                           yFract="0.75011881"
                           z3="9.56548"
                           zFract="0.74236032"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.59399"
                           xFract="0.74457293"
                           y3="9.60425"
                           yFract="0.74536919"
                           z3="11.97008"
                           zFract="0.92897715"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.94354"
                           xFract="0.92691743"
                           y3="11.83148"
                           yFract="0.91822065"
                           z3="7.51629"
                           zFract="0.58332623"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.65859"
                           xFract="0.74958642"
                           y3="12.0138"
                           yFract="0.93237019"
                           z3="5.34093"
                           zFract="0.41450032"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.90937"
                           xFract="0.92426555"
                           y3="9.85218"
                           yFract="0.76461061"
                           z3="5.34012"
                           zFract="0.41443745"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.62833"
                           xFract="0.747238"
                           y3="9.76744"
                           yFract="0.75803408"
                           z3="7.6458"
                           zFract="0.59337728"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.83689"
                           xFract="0.91864051"
                           y3="11.77407"
                           yFract="0.91376516"
                           z3="3.20975"
                           zFract="0.24910313"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.64036"
                           xFract="0.74817162"
                           y3="11.7360"
                           yFract="0.91081061"
                           z3="1.0817"
                           zFract="0.08394886"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.92826"
                           xFract="0.92573157"
                           y3="9.81912"
                           yFract="0.76204488"
                           z3="0.97894"
                           zFract="0.07597384"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.6894"
                           xFract="0.75197753"
                           y3="9.58199"
                           yFract="0.74364163"
                           z3="3.16745"
                           zFract="0.2458203"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.91169"
                           xFract="0.92444561"
                           y3="7.54297"
                           yFract="0.58539682"
                           z3="11.92589"
                           zFract="0.92554764"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.56911"
                           xFract="0.74264203"
                           y3="7.37571"
                           yFract="0.57241606"
                           z3="9.59512"
                           zFract="0.74466062"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.83519"
                           xFract="0.91850857"
                           y3="5.28082"
                           yFract="0.40983528"
                           z3="9.54464"
                           zFract="0.74074296"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.47494"
                           xFract="0.73533366"
                           y3="5.58355"
                           yFract="0.43332963"
                           z3="11.58517"
                           zFract="0.89910495"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.57024"
                           xFract="0.89794626"
                           y3="7.57524"
                           yFract="0.58790124"
                           z3="7.65277"
                           zFract="0.59391821"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.53857"
                           xFract="0.74027188"
                           y3="7.4294"
                           yFract="0.57658285"
                           z3="5.29239"
                           zFract="0.41073321"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.78609"
                           xFract="0.91469801"
                           y3="5.42873"
                           yFract="0.42131432"
                           z3="5.52922"
                           zFract="0.42911318"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.79407"
                           xFract="0.76010079"
                           y3="5.2655"
                           yFract="0.40864632"
                           z3="7.57565"
                           zFract="0.58793306"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.85724"
                           xFract="0.92021984"
                           y3="7.61979"
                           yFract="0.59135869"
                           z3="3.15307"
                           zFract="0.2447043"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.91846"
                           xFract="0.76975448"
                           y3="7.46728"
                           yFract="0.57952265"
                           z3="0.92029"
                           zFract="0.07142211"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.81726"
                           xFract="0.91711706"
                           y3="5.42814"
                           yFract="0.42126853"
                           z3="0.96404"
                           zFract="0.07481747"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.69122"
                           xFract="0.75211878"
                           y3="5.14213"
                           yFract="0.39907179"
                           z3="3.0903"
                           zFract="0.23983282"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.6773"
                           xFract="0.906255"
                           y3="3.34342"
                           yFract="0.25947703"
                           z3="11.84921"
                           zFract="0.91959664"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.63398"
                           xFract="0.74767648"
                           y3="3.03261"
                           yFract="0.2353556"
                           z3="9.91472"
                           zFract="0.76946423"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.84012"
                           xFract="0.91889118"
                           y3="1.03904"
                           yFract="0.08063809"
                           z3="9.64904"
                           zFract="0.74884526"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.84922"
                           xFract="0.76438089"
                           y3="1.06691"
                           yFract="0.08280104"
                           z3="11.86895"
                           zFract="0.92112863"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.70159"
                           xFract="0.90814011"
                           y3="3.06737"
                           yFract="0.23805327"
                           z3="7.38911"
                           zFract="0.57345601"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.52093"
                           xFract="0.58368634"
                           y3="1.12178"
                           yFract="0.0870594"
                           z3="9.67477"
                           zFract="0.75084212"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="5.12703"
                           xFract="0.39789991"
                           y3="0.88537"
                           yFract="0.06871203"
                           z3="11.65052"
                           zFract="0.90417665"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.24852"
                           xFract="0.40732854"
                           y3="7.5823"
                           yFract="0.58844915"
                           z3="5.48688"
                           zFract="0.42582724"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="1.11448"
                           xFract="0.08649286"
                           y3="5.4384"
                           yFract="0.42206479"
                           z3="7.59562"
                           zFract="0.5894829"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.11214"
                           xFract="0.08631126"
                           y3="9.74499"
                           yFract="0.75629178"
                           z3="11.92442"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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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">90.0</scalar>
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                           z3="2.96252"
                           zFract="0.22991604"/>
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                           xFract="0.41336491"
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                           yFract="0.58218151"
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                           xFract="0.58089709"
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                           y3="5.34999"
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                           y3="3.04317"
                           yFract="0.23617515"
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                           zFract="0.93023441"/>
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                           yFract="0.2618953"
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                           xFract="0.43695239"
                           y3="9.41042"
                           yFract="0.73032638"
                           z3="3.12244"
                           zFract="0.24232715"/>
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                           xFract="0.74541187"
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                           yFract="0.07829588"
                           z3="7.59158"
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                           xFract="0.92335288"
                           y3="0.9257"
                           yFract="0.07184197"
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                           xFract="0.74735208"
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                           yFract="0.23827911"
                           z3="5.60382"
                           zFract="0.43490275"/>
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                           xFract="0.91148192"
                           y3="11.71295"
                           yFract="0.90902174"
                           z3="11.87431"
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                           xFract="0.76676035"
                           y3="11.82167"
                           yFract="0.91745931"
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                           xFract="0.9183518"
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                           yFract="0.75015219"
                           z3="9.5640"
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                           xFract="0.74457526"
                           y3="9.60422"
                           yFract="0.74536686"
                           z3="11.97239"
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                           xFract="0.9270028"
                           y3="11.83007"
                           yFract="0.91811122"
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                           zFract="0.58318421"/>
                     <atom elementType="Cu"
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                           xFract="0.74961281"
                           y3="12.01833"
                           yFract="0.93272175"
                           z3="5.34042"
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                           xFract="0.92446346"
                           y3="9.85648"
                           yFract="0.76494432"
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                           yFract="0.91367203"
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                           xFract="0.74809246"
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                           xFract="0.92592948"
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                           xFract="0.92456745"
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                           yFract="0.58537276"
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                           xFract="0.74753756"
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                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a150" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO0O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;;;s7;;;;;;;;;;;;;;;;;s19;;;;;;;;;;;;;;;;;;;;s47;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s8;;s29;;;;;;;s4;;;;;;;s77;;;;;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s104s105;s42s43s44s45;s16s55;;s38s39s40s41;s11s24s45s51;s1s93s94s95;s103;s19s53s59s89;s100;s58s59s60s61;s28s29s63s64;s85s92;s14;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s4s91;s31s32s33s62;s86s105;s89s90s91s92;s2s3s4s15;s9s35;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.1126"
                           xFract="0.08634696"
                           y3="0.85658"
                           yFract="0.06647769"
                           z3="3.14732"
                           zFract="0.24425805"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.72067"
                           xFract="0.75440434"
                           y3="3.26545"
                           yFract="0.25342591"
                           z3="1.10181"
                           zFract="0.08550956"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.75374"
                           xFract="0.91218738"
                           y3="1.21957"
                           yFract="0.09464871"
                           z3="0.88616"
                           zFract="0.06877334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.52171"
                           xFract="0.7389634"
                           y3="1.25975"
                           yFract="0.09776701"
                           z3="3.03673"
                           zFract="0.23567535"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.32371"
                           xFract="0.56838043"
                           y3="11.94184"
                           yFract="0.92678549"
                           z3="11.89875"
                           zFract="0.92344135"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27863"
                           xFract="0.40966532"
                           y3="11.69915"
                           yFract="0.90795074"
                           z3="9.56109"
                           zFract="0.74201962"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.35862"
                           xFract="0.57108974"
                           y3="9.8462"
                           yFract="0.76414651"
                           z3="9.55337"
                           zFract="0.74142048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.23165"
                           xFract="0.40601928"
                           y3="9.94513"
                           yFract="0.77182429"
                           z3="11.68974"
                           zFract="0.90722045"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.28734"
                           xFract="0.56555782"
                           y3="11.90009"
                           yFract="0.92354535"
                           z3="7.48918"
                           zFract="0.58122227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.36104"
                           xFract="0.41606102"
                           y3="11.75778"
                           yFract="0.91250092"
                           z3="5.40328"
                           zFract="0.41933919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.48862"
                           xFract="0.58117881"
                           y3="9.67592"
                           yFract="0.75093137"
                           z3="5.33468"
                           zFract="0.41401526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.62489"
                           xFract="0.43653796"
                           y3="9.55701"
                           yFract="0.74170297"
                           z3="7.55816"
                           zFract="0.58657569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.59119"
                           xFract="0.58913909"
                           y3="11.53333"
                           yFract="0.89508174"
                           z3="3.30088"
                           zFract="0.25617557"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.47236"
                           xFract="0.42470037"
                           y3="11.85035"
                           yFract="0.91968511"
                           z3="1.00392"
                           zFract="0.07791249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.85871"
                           xFract="0.92033392"
                           y3="3.33724"
                           yFract="0.25899741"
                           z3="3.3796"
                           zFract="0.2622849"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.62258"
                           xFract="0.59157522"
                           y3="9.57343"
                           yFract="0.7429773"
                           z3="1.03541"
                           zFract="0.08035637"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.51107"
                           xFract="0.58292112"
                           y3="7.6335"
                           yFract="0.5924227"
                           z3="11.77721"
                           zFract="0.91400885"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.17121"
                           xFract="0.40132864"
                           y3="7.57597"
                           yFract="0.58795789"
                           z3="9.75602"
                           zFract="0.75714779"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.42818"
                           xFract="0.57648817"
                           y3="5.26918"
                           yFract="0.40893192"
                           z3="9.4342"
                           zFract="0.7321719"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38088"
                           xFract="0.41760077"
                           y3="5.41321"
                           yFract="0.42010984"
                           z3="11.6267"
                           zFract="0.90232803"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.41462"
                           xFract="0.5754358"
                           y3="7.51428"
                           yFract="0.58317024"
                           z3="7.54857"
                           zFract="0.58583143"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47491"
                           xFract="0.5801148"
                           y3="5.35801"
                           yFract="0.41582587"
                           z3="5.28242"
                           zFract="0.40995946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42713"
                           xFract="0.42119015"
                           y3="5.27213"
                           yFract="0.40916087"
                           z3="7.35489"
                           zFract="0.57080026"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.62154"
                           xFract="0.5914945"
                           y3="7.44565"
                           yFract="0.57784399"
                           z3="2.95853"
                           zFract="0.22960638"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.32366"
                           xFract="0.41316002"
                           y3="7.5031"
                           yFract="0.58230258"
                           z3="1.18762"
                           zFract="0.09216913"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.48676"
                           xFract="0.58103446"
                           y3="5.34354"
                           yFract="0.41470287"
                           z3="1.13952"
                           zFract="0.08843617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43867"
                           xFract="0.42208575"
                           y3="5.34787"
                           yFract="0.41503892"
                           z3="3.07516"
                           zFract="0.23865784"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.40524"
                           xFract="0.57470784"
                           y3="3.0395"
                           yFract="0.23589032"
                           z3="11.99042"
                           zFract="0.9305557"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.61368"
                           xFract="0.43566797"
                           y3="3.37722"
                           yFract="0.26210019"
                           z3="9.49885"
                           zFract="0.73718928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.63533"
                           xFract="0.43734819"
                           y3="9.4039"
                           yFract="0.72982037"
                           z3="3.12083"
                           zFract="0.2422022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.60328"
                           xFract="0.74529391"
                           y3="1.00701"
                           yFract="0.0781523"
                           z3="7.5931"
                           zFract="0.58928732"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.90039"
                           xFract="0.92356863"
                           y3="0.92143"
                           yFract="0.07151058"
                           z3="5.40369"
                           zFract="0.41937101"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.62834"
                           xFract="0.74723877"
                           y3="3.06733"
                           yFract="0.23805016"
                           z3="5.60857"
                           zFract="0.43527139"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.74206"
                           xFract="0.91128092"
                           y3="11.70962"
                           yFract="0.9087633"
                           z3="11.87492"
                           zFract="0.92159195"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.88412"
                           xFract="0.76708941"
                           y3="11.82207"
                           yFract="0.91749035"
                           z3="9.5797"
                           zFract="0.74346391"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.83279"
                           xFract="0.91832231"
                           y3="9.66637"
                           yFract="0.75019021"
                           z3="9.56268"
                           zFract="0.74214301"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.59416"
                           xFract="0.74458612"
                           y3="9.60426"
                           yFract="0.74536996"
                           z3="11.97454"
                           zFract="0.92932328"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.94563"
                           xFract="0.92707963"
                           y3="11.82866"
                           yFract="0.91800179"
                           z3="7.51265"
                           zFract="0.58304374"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.65927"
                           xFract="0.7496392"
                           y3="12.02269"
                           yFract="0.93306012"
                           z3="5.33994"
                           zFract="0.41442348"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.91432"
                           xFract="0.92464972"
                           y3="9.86068"
                           yFract="0.76527028"
                           z3="5.33846"
                           zFract="0.41430862"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.62566"
                           xFract="0.74703078"
                           y3="9.77171"
                           yFract="0.75836547"
                           z3="7.65295"
                           zFract="0.59393218"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.83853"
                           xFract="0.91876778"
                           y3="11.77182"
                           yFract="0.91359054"
                           z3="3.2098"
                           zFract="0.24910701"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.6384"
                           xFract="0.74801951"
                           y3="11.73345"
                           yFract="0.91061271"
                           z3="1.08108"
                           zFract="0.08390074"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.93323"
                           xFract="0.92611729"
                           y3="9.82728"
                           yFract="0.76267816"
                           z3="0.97582"
                           zFract="0.0757317"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69029"
                           xFract="0.7520466"
                           y3="9.57737"
                           yFract="0.74328308"
                           z3="3.16547"
                           zFract="0.24566664"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.91475"
                           xFract="0.92468309"
                           y3="7.54231"
                           yFract="0.5853456"
                           z3="11.92934"
                           zFract="0.92581539"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.56434"
                           xFract="0.74227184"
                           y3="7.36964"
                           yFract="0.57194498"
                           z3="9.59161"
                           zFract="0.74438822"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.83714"
                           xFract="0.91865991"
                           y3="5.27594"
                           yFract="0.40945655"
                           z3="9.53795"
                           zFract="0.74022376"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.46539"
                           xFract="0.7345925"
                           y3="5.5926"
                           yFract="0.43403199"
                           z3="11.57548"
                           zFract="0.89835293"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.55802"
                           xFract="0.89699789"
                           y3="7.57762"
                           yFract="0.58808595"
                           z3="7.65896"
                           zFract="0.5943986"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.53138"
                           xFract="0.73971387"
                           y3="7.42602"
                           yFract="0.57632054"
                           z3="5.28776"
                           zFract="0.41037388"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.78452"
                           xFract="0.91457616"
                           y3="5.43241"
                           yFract="0.42159992"
                           z3="5.53709"
                           zFract="0.42972395"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.79975"
                           xFract="0.7605416"
                           y3="5.25946"
                           yFract="0.40817757"
                           z3="7.57914"
                           zFract="0.58820391"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.8604"
                           xFract="0.92046508"
                           y3="7.62499"
                           yFract="0.59176225"
                           z3="3.15085"
                           zFract="0.244532"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.93251"
                           xFract="0.77084488"
                           y3="7.46298"
                           yFract="0.57918894"
                           z3="0.91441"
                           zFract="0.07096577"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.81807"
                           xFract="0.91717992"
                           y3="5.43135"
                           yFract="0.42151766"
                           z3="0.95884"
                           zFract="0.07441391"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.69371"
                           xFract="0.75231202"
                           y3="5.13206"
                           yFract="0.39829028"
                           z3="3.08349"
                           zFract="0.23930431"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.6721"
                           xFract="0.90585144"
                           y3="3.35052"
                           yFract="0.26002805"
                           z3="11.85172"
                           zFract="0.91979144"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.63036"
                           xFract="0.74739554"
                           y3="3.02528"
                           yFract="0.23478673"
                           z3="9.92454"
                           zFract="0.77022634"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.84081"
                           xFract="0.91894473"
                           y3="1.03726"
                           yFract="0.08049995"
                           z3="9.64878"
                           zFract="0.74882508"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.8563"
                           xFract="0.76493035"
                           y3="1.06451"
                           yFract="0.08261478"
                           z3="11.87337"
                           zFract="0.92147166"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.69982"
                           xFract="0.90800274"
                           y3="3.06327"
                           yFract="0.23773507"
                           z3="7.38561"
                           zFract="0.57318439"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.51998"
                           xFract="0.58361261"
                           y3="1.12476"
                           yFract="0.08729067"
                           z3="9.67638"
                           zFract="0.75096707"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="5.11568"
                           xFract="0.39701905"
                           y3="0.87674"
                           yFract="0.06804227"
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                           y3="7.51476"
                           yFract="0.58320749"
                           z3="7.54967"
                           zFract="0.5859168"/>
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                           xFract="0.58009463"
                           y3="5.35723"
                           yFract="0.41576533"
                           z3="5.28019"
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                           xFract="0.42127319"
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                           yFract="0.40898547"
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                           zFract="0.57053794"/>
                     <atom elementType="Cu"
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                           xFract="0.59181968"
                           y3="7.44601"
                           yFract="0.57787192"
                           z3="2.95483"
                           zFract="0.22931923"/>
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                           xFract="0.41295591"
                           y3="7.50473"
                           yFract="0.58242908"
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                           xFract="0.58118502"
                           y3="5.34048"
                           yFract="0.41446539"
                           z3="1.13828"
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                           xFract="0.42206945"
                           y3="5.34568"
                           yFract="0.41486896"
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                           xFract="0.57455029"
                           y3="3.03598"
                           yFract="0.23561714"
                           z3="11.99443"
                           zFract="0.93086691"/>
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                           xFract="0.4361049"
                           y3="3.37977"
                           yFract="0.26229809"
                           z3="9.49601"
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                           xFract="0.43773002"
                           y3="9.3976"
                           yFract="0.72933144"
                           z3="3.11928"
                           zFract="0.24208191"/>
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                           xFract="0.74518448"
                           y3="1.00525"
                           yFract="0.07801571"
                           z3="7.59446"
                           zFract="0.58939287"/>
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                           xFract="0.92378128"
                           y3="0.91723"
                           yFract="0.07118463"
                           z3="5.40369"
                           zFract="0.41937101"/>
                     <atom elementType="Cu"
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                           xFract="0.74712003"
                           y3="3.06455"
                           yFract="0.23783441"
                           z3="5.61308"
                           zFract="0.43562141"/>
                     <atom elementType="Cu"
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                           xFract="0.91108689"
                           y3="11.70641"
                           yFract="0.90851418"
                           z3="11.87553"
                           zFract="0.92163929"/>
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                           xFract="0.76740528"
                           y3="11.82244"
                           yFract="0.91751907"
                           z3="9.57749"
                           zFract="0.74329239"/>
                     <atom elementType="Cu"
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                           xFract="0.91828661"
                           y3="9.66692"
                           yFract="0.7502329"
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                           xFract="0.74460475"
                           y3="9.60437"
                           yFract="0.7453785"
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                           zFract="0.9294785"/>
                     <atom elementType="Cu"
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                           xFract="0.9271487"
                           y3="11.82726"
                           yFract="0.91789314"
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                           zFract="0.58290482"/>
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                           xFract="0.74966636"
                           y3="12.0269"
                           yFract="0.93338685"
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                           zFract="0.41438701"/>
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                           xFract="0.92482356"
                           y3="9.86481"
                           yFract="0.7655908"
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                           zFract="0.41425507"/>
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                           xFract="0.74693455"
                           y3="9.77381"
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                           zFract="0.59419372"/>
                     <atom elementType="Cu"
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                           xFract="0.74795277"
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                           yFract="0.91051492"
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                           xFract="0.92629579"
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                           yFract="0.76298704"
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                           xFract="0.92479407"
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                           xFract="0.73424404"
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                           xFract="0.91721795"
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                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a150" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a150" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO0O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;;;s7;;;;;;;;;;;;;;;;;s19;;;;;;;;;;;;;;;;;;;;s47;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s8;;s29;;;;;;;s4;;;;;;;s77;;;;;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s104s105;s42s43s44s45;s16s55;;s38s39s40s41;s11s24s45s51;s1s93s94s95;s103;s19s53s59s89;s100;s58s59s60s61;s28s29s63s64;s85s92;s14;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s4s91;s31s32s33s62;s86s105;s89s90s91s92;s2s3s4s15;s9s35;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.11476"
                           xFract="0.08651459"
                           y3="0.8471"
                           yFract="0.06574196"
                           z3="3.14523"
                           zFract="0.24409585"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.72278"
                           xFract="0.7545681"
                           y3="3.26887"
                           yFract="0.25369133"
                           z3="1.10222"
                           zFract="0.08554138"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.75052"
                           xFract="0.91193748"
                           y3="1.22801"
                           yFract="0.09530373"
                           z3="0.88001"
                           zFract="0.06829605"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.51571"
                           xFract="0.73849775"
                           y3="1.26736"
                           yFract="0.09835761"
                           z3="3.02898"
                           zFract="0.23507389"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.31979"
                           xFract="0.56807621"
                           y3="11.95214"
                           yFract="0.92758486"
                           z3="11.9067"
                           zFract="0.92405834"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.2749"
                           xFract="0.40937584"
                           y3="11.69366"
                           yFract="0.90752468"
                           z3="9.5572"
                           zFract="0.74171772"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.35366"
                           xFract="0.5707048"
                           y3="9.85232"
                           yFract="0.76462147"
                           z3="9.5474"
                           zFract="0.74095716"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22238"
                           xFract="0.40529986"
                           y3="9.95367"
                           yFract="0.77248707"
                           z3="11.68807"
                           zFract="0.90709085"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.27923"
                           xFract="0.56492842"
                           y3="11.90538"
                           yFract="0.9239559"
                           z3="7.48916"
                           zFract="0.58122072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.3599"
                           xFract="0.41597254"
                           y3="11.75719"
                           yFract="0.91245513"
                           z3="5.40331"
                           zFract="0.41934152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.48971"
                           xFract="0.58126341"
                           y3="9.67381"
                           yFract="0.75076762"
                           z3="5.32998"
                           zFract="0.41365051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.63433"
                           xFract="0.43727058"
                           y3="9.55016"
                           yFract="0.74117136"
                           z3="7.56147"
                           zFract="0.58683257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.59564"
                           xFract="0.58948445"
                           y3="11.52228"
                           yFract="0.89422417"
                           z3="3.30437"
                           zFract="0.25644643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.47611"
                           xFract="0.4249914"
                           y3="11.85229"
                           yFract="0.91983567"
                           z3="1.00043"
                           zFract="0.07764164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.85959"
                           xFract="0.92040221"
                           y3="3.34123"
                           yFract="0.25930707"
                           z3="3.38472"
                           zFract="0.26268225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.62506"
                           xFract="0.59176768"
                           y3="9.57204"
                           yFract="0.74286943"
                           z3="1.03624"
                           zFract="0.08042079"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.50886"
                           xFract="0.5827496"
                           y3="7.63549"
                           yFract="0.59257714"
                           z3="11.77274"
                           zFract="0.91366194"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.16474"
                           xFract="0.40082652"
                           y3="7.57715"
                           yFract="0.58804947"
                           z3="9.76131"
                           zFract="0.75755834"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.42411"
                           xFract="0.5761723"
                           y3="5.26633"
                           yFract="0.40871074"
                           z3="9.42567"
                           zFract="0.7315099"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38346"
                           xFract="0.417801"
                           y3="5.41608"
                           yFract="0.42033258"
                           z3="11.61716"
                           zFract="0.90158764"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.41106"
                           xFract="0.57515952"
                           y3="7.51522"
                           yFract="0.58324319"
                           z3="7.55071"
                           zFract="0.58599751"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.4745"
                           xFract="0.58008298"
                           y3="5.35637"
                           yFract="0.41569859"
                           z3="5.27794"
                           zFract="0.40961177"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42931"
                           xFract="0.42135933"
                           y3="5.26775"
                           yFract="0.40882094"
                           z3="7.34815"
                           zFract="0.57027718"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.62994"
                           xFract="0.59214641"
                           y3="7.4465"
                           yFract="0.57790995"
                           z3="2.95138"
                           zFract="0.22905148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.3184"
                           xFract="0.4127518"
                           y3="7.50643"
                           yFract="0.58256102"
                           z3="1.18879"
                           zFract="0.09225993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.49081"
                           xFract="0.58134877"
                           y3="5.33726"
                           yFract="0.41421549"
                           z3="1.13684"
                           zFract="0.08822818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43809"
                           xFract="0.42204073"
                           y3="5.3434"
                           yFract="0.41469201"
                           z3="3.07253"
                           zFract="0.23845373"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.40125"
                           xFract="0.57439818"
                           y3="3.0326"
                           yFract="0.23535483"
                           z3="11.99834"
                           zFract="0.93117036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.62475"
                           xFract="0.43652709"
                           y3="3.38224"
                           yFract="0.26248978"
                           z3="9.49326"
                           zFract="0.73675545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64501"
                           xFract="0.43809944"
                           y3="9.39147"
                           yFract="0.7288557"
                           z3="3.11776"
                           zFract="0.24196395"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.60057"
                           xFract="0.74508359"
                           y3="1.00357"
                           yFract="0.07788533"
                           z3="7.59568"
                           zFract="0.58948755"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.90583"
                           xFract="0.92399082"
                           y3="0.9131"
                           yFract="0.07086411"
                           z3="5.40364"
                           zFract="0.41936713"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.62522"
                           xFract="0.74699663"
                           y3="3.06193"
                           yFract="0.23763108"
                           z3="5.61737"
                           zFract="0.43595434"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.73716"
                           xFract="0.91090063"
                           y3="11.70331"
                           yFract="0.90827359"
                           z3="11.87616"
                           zFract="0.92168818"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.89212"
                           xFract="0.76771028"
                           y3="11.8228"
                           yFract="0.91754701"
                           z3="9.57534"
                           zFract="0.74312553"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.83178"
                           xFract="0.91824393"
                           y3="9.66753"
                           yFract="0.75028024"
                           z3="9.56046"
                           zFract="0.74197072"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.59473"
                           xFract="0.74463036"
                           y3="9.60454"
                           yFract="0.74539169"
                           z3="11.97841"
                           zFract="0.92962363"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.94732"
                           xFract="0.92721079"
                           y3="11.82585"
                           yFract="0.91778371"
                           z3="7.50907"
                           zFract="0.5827659"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.65996"
                           xFract="0.74969274"
                           y3="12.03098"
                           yFract="0.9337035"
                           z3="5.33901"
                           zFract="0.41435131"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.91866"
                           xFract="0.92498654"
                           y3="9.86889"
                           yFract="0.76590744"
                           z3="5.33717"
                           zFract="0.41420851"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.62325"
                           xFract="0.74684375"
                           y3="9.77589"
                           yFract="0.75868987"
                           z3="7.65956"
                           zFract="0.59444517"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.84072"
                           xFract="0.91893775"
                           y3="11.77018"
                           yFract="0.91346326"
                           z3="3.21057"
                           zFract="0.24916677"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.63675"
                           xFract="0.74789146"
                           y3="11.73091"
                           yFract="0.91041558"
                           z3="1.08067"
                           zFract="0.08386892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.93773"
                           xFract="0.92646652"
                           y3="9.83519"
                           yFract="0.76329204"
                           z3="0.97324"
                           zFract="0.07553147"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69086"
                           xFract="0.75209084"
                           y3="9.57276"
                           yFract="0.7429253"
                           z3="3.16392"
                           zFract="0.24554634"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.91755"
                           xFract="0.92490039"
                           y3="7.5415"
                           yFract="0.58528274"
                           z3="11.93243"
                           zFract="0.9260552"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.56002"
                           xFract="0.74193657"
                           y3="7.36395"
                           yFract="0.57150339"
                           z3="9.58843"
                           zFract="0.74414143"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.83882"
                           xFract="0.91879029"
                           y3="5.27155"
                           yFract="0.40911585"
                           z3="9.53182"
                           zFract="0.73974802"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.45656"
                           xFract="0.73390722"
                           y3="5.60098"
                           yFract="0.43468235"
                           z3="11.56644"
                           zFract="0.89765135"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.54619"
                           xFract="0.89607978"
                           y3="7.57958"
                           yFract="0.58823806"
                           z3="7.66452"
                           zFract="0.59483011"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.52432"
                           xFract="0.73916596"
                           y3="7.42304"
                           yFract="0.57608926"
                           z3="5.28321"
                           zFract="0.41002077"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.78304"
                           xFract="0.9144613"
                           y3="5.43597"
                           yFract="0.42187621"
                           z3="5.54443"
                           zFract="0.4302936"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.80468"
                           xFract="0.76092421"
                           y3="5.25326"
                           yFract="0.4076964"
                           z3="7.5829"
                           zFract="0.58849572"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.86327"
                           xFract="0.92068781"
                           y3="7.62971"
                           yFract="0.59212856"
                           z3="3.14882"
                           zFract="0.24437446"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.94672"
                           xFract="0.77194769"
                           y3="7.45801"
                           yFract="0.57880322"
                           z3="0.90967"
                           zFract="0.07059791"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.8191"
                           xFract="0.91725986"
                           y3="5.43421"
                           yFract="0.42173961"
                           z3="0.95379"
                           zFract="0.07402199"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.69571"
                           xFract="0.75246724"
                           y3="5.1222"
                           yFract="0.39752506"
                           z3="3.07758"
                           zFract="0.23884565"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.66746"
                           xFract="0.90549134"
                           y3="3.35743"
                           yFract="0.26056432"
                           z3="11.85418"
                           zFract="0.91998235"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.62658"
                           xFract="0.74710218"
                           y3="3.01862"
                           yFract="0.23426986"
                           z3="9.93343"
                           zFract="0.77091628"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.84197"
                           xFract="0.91903476"
                           y3="1.03486"
                           yFract="0.08031369"
                           z3="9.64786"
                           zFract="0.74875368"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.86333"
                           xFract="0.76547594"
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                           xFract="0.40060068"
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                           xFract="0.57502525"
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                           yFract="0.58327656"
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                           xFract="0.58007988"
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                           xFract="0.59247547"
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                           zFract="0.22880081"/>
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                           xFract="0.5742515"
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                           xFract="0.43845876"
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                           xFract="0.74498813"
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                           xFract="0.92419804"
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                     <bond atomRefs2="a72 a118" order="S"/>
                     <bond atomRefs2="a72 a144" order="S"/>
                     <bond atomRefs2="a73 a144" order="S"/>
                     <bond atomRefs2="a73 a158" order="S"/>
                     <bond atomRefs2="a74 a144" order="S"/>
                     <bond atomRefs2="a75 a119" order="S"/>
                     <bond atomRefs2="a75 a142" order="S"/>
                     <bond atomRefs2="a76 a142" order="S"/>
                     <bond atomRefs2="a76 a154" order="S"/>
                     <bond atomRefs2="a77 a103" order="S"/>
                     <bond atomRefs2="a77 a115" order="S"/>
                     <bond atomRefs2="a78 a115" order="S"/>
                     <bond atomRefs2="a78 a135" order="S"/>
                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a150" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a150" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.1165"
                           xFract="0.08664963"
                           y3="0.83762"
                           yFract="0.06500624"
                           z3="3.14382"
                           zFract="0.24398642"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.72436"
                           xFract="0.75469072"
                           y3="3.27279"
                           yFract="0.25399556"
                           z3="1.10203"
                           zFract="0.08552664"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.74699"
                           xFract="0.91166352"
                           y3="1.23685"
                           yFract="0.09598978"
                           z3="0.87476"
                           zFract="0.06788861"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.51018"
                           xFract="0.73806858"
                           y3="1.27469"
                           yFract="0.09892648"
                           z3="3.02146"
                           zFract="0.23449027"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.31696"
                           xFract="0.56785658"
                           y3="11.96297"
                           yFract="0.92842536"
                           z3="11.91521"
                           zFract="0.92471879"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27161"
                           xFract="0.40912051"
                           y3="11.68812"
                           yFract="0.90709473"
                           z3="9.55378"
                           zFract="0.7414523"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.34906"
                           xFract="0.5703478"
                           y3="9.85808"
                           yFract="0.76506849"
                           z3="9.54171"
                           zFract="0.74051557"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21297"
                           xFract="0.40456956"
                           y3="9.96122"
                           yFract="0.77307301"
                           z3="11.68713"
                           zFract="0.90701789"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.27173"
                           xFract="0.56434636"
                           y3="11.91055"
                           yFract="0.92435713"
                           z3="7.4893"
                           zFract="0.58123159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.35826"
                           xFract="0.41584527"
                           y3="11.75734"
                           yFract="0.91246677"
                           z3="5.40279"
                           zFract="0.41930116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.49071"
                           xFract="0.58134101"
                           y3="9.67173"
                           yFract="0.75060619"
                           z3="5.32533"
                           zFract="0.41328963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.64274"
                           xFract="0.43792327"
                           y3="9.54285"
                           yFract="0.74060404"
                           z3="7.56527"
                           zFract="0.58712749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.59997"
                           xFract="0.58982049"
                           y3="11.51176"
                           yFract="0.89340773"
                           z3="3.30764"
                           zFract="0.2567002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.47939"
                           xFract="0.42524596"
                           y3="11.85434"
                           yFract="0.91999477"
                           z3="0.99693"
                           zFract="0.07737001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.86014"
                           xFract="0.9204449"
                           y3="3.34485"
                           yFract="0.25958801"
                           z3="3.38918"
                           zFract="0.26302838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.62717"
                           xFract="0.59193144"
                           y3="9.57108"
                           yFract="0.74279492"
                           z3="1.03741"
                           zFract="0.08051159"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.50689"
                           xFract="0.58259672"
                           y3="7.6372"
                           yFract="0.59270985"
                           z3="11.76835"
                           zFract="0.91332124"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.1591"
                           xFract="0.4003888"
                           y3="7.57788"
                           yFract="0.58810613"
                           z3="9.7667"
                           zFract="0.75797665"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.42036"
                           xFract="0.57588127"
                           y3="5.26376"
                           yFract="0.40851129"
                           z3="9.4176"
                           zFract="0.73088361"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38637"
                           xFract="0.41802684"
                           y3="5.41912"
                           yFract="0.42056851"
                           z3="11.60767"
                           zFract="0.90085114"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.40763"
                           xFract="0.57489332"
                           y3="7.51606"
                           yFract="0.58330838"
                           z3="7.55259"
                           zFract="0.58614341"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47452"
                           xFract="0.58008454"
                           y3="5.3544"
                           yFract="0.4155457"
                           z3="5.27337"
                           zFract="0.4092571"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43167"
                           xFract="0.42154249"
                           y3="5.26385"
                           yFract="0.40851827"
                           z3="7.34142"
                           zFract="0.56975488"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.63846"
                           xFract="0.59280764"
                           y3="7.44789"
                           yFract="0.57801783"
                           z3="2.94513"
                           zFract="0.22856643"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.31307"
                           xFract="0.41233815"
                           y3="7.51007"
                           yFract="0.58284351"
                           z3="1.18952"
                           zFract="0.09231658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.49553"
                           xFract="0.58171509"
                           y3="5.33037"
                           yFract="0.41368077"
                           z3="1.13337"
                           zFract="0.08795888"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43688"
                           xFract="0.42194683"
                           y3="5.33856"
                           yFract="0.41431638"
                           z3="3.07069"
                           zFract="0.23831093"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.39753"
                           xFract="0.57410948"
                           y3="3.02618"
                           yFract="0.23485658"
                           z3="12.00589"
                           zFract="0.9317563"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.63509"
                           xFract="0.43732956"
                           y3="3.38699"
                           yFract="0.26285842"
                           z3="9.4880"
                           zFract="0.73634723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65417"
                           xFract="0.43881033"
                           y3="9.37963"
                           yFract="0.72793682"
                           z3="3.11482"
                           zFract="0.24173578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.59818"
                           xFract="0.74489811"
                           y3="1.00036"
                           yFract="0.0776362"
                           z3="7.5978"
                           zFract="0.58965208"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.91117"
                           xFract="0.92440525"
                           y3="0.90496"
                           yFract="0.07023238"
                           z3="5.40341"
                           zFract="0.41934928"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.62181"
                           xFract="0.74673199"
                           y3="3.05712"
                           yFract="0.23725778"
                           z3="5.6254"
                           zFract="0.43657754"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.73257"
                           xFract="0.91054441"
                           y3="11.69737"
                           yFract="0.9078126"
                           z3="11.87745"
                           zFract="0.9217883"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.89964"
                           xFract="0.76829389"
                           y3="11.82346"
                           yFract="0.91759823"
                           z3="9.57118"
                           zFract="0.74280268"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.83047"
                           xFract="0.91814226"
                           y3="9.66893"
                           yFract="0.75038889"
                           z3="9.55878"
                           zFract="0.74184034"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.59569"
                           xFract="0.74470486"
                           y3="9.60506"
                           yFract="0.74543205"
                           z3="11.98178"
                           zFract="0.92988517"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.94868"
                           xFract="0.92731634"
                           y3="11.8230"
                           yFract="0.91756253"
                           z3="7.50551"
                           zFract="0.58248962"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.66067"
                           xFract="0.74974785"
                           y3="12.03881"
                           yFract="0.93431117"
                           z3="5.33813"
                           zFract="0.41428301"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.92246"
                           xFract="0.92528145"
                           y3="9.87698"
                           yFract="0.76653529"
                           z3="5.33623"
                           zFract="0.41413556"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.6211"
                           xFract="0.74667689"
                           y3="9.78008"
                           yFract="0.75901505"
                           z3="7.66569"
                           zFract="0.59492091"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.84346"
                           xFract="0.91915039"
                           y3="11.76906"
                           yFract="0.91337634"
                           z3="3.21203"
                           zFract="0.24928008"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.63535"
                           xFract="0.74778281"
                           y3="11.72832"
                           yFract="0.91021458"
                           z3="1.08046"
                           zFract="0.08385263"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.94187"
                           xFract="0.92678782"
                           y3="9.84298"
                           yFract="0.76389661"
                           z3="0.97113"
                           zFract="0.07536772"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69115"
                           xFract="0.75211335"
                           y3="9.5681"
                           yFract="0.74256365"
                           z3="3.16274"
                           zFract="0.24545477"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.92017"
                           xFract="0.92510372"
                           y3="7.54052"
                           yFract="0.58520668"
                           z3="11.93525"
                           zFract="0.92627406"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.55605"
                           xFract="0.74162847"
                           y3="7.35853"
                           yFract="0.57108275"
                           z3="9.58552"
                           zFract="0.74391559"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.84024"
                           xFract="0.91890049"
                           y3="5.26763"
                           yFract="0.40881163"
                           z3="9.52622"
                           zFract="0.73931342"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.44827"
                           xFract="0.73326385"
                           y3="5.60887"
                           yFract="0.43529467"
                           z3="11.55787"
                           zFract="0.89698625"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.53458"
                           xFract="0.89517875"
                           y3="7.58121"
                           yFract="0.58836456"
                           z3="7.6696"
                           zFract="0.59522436"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.51728"
                           xFract="0.7386196"
                           y3="7.4204"
                           yFract="0.57588438"
                           z3="5.27867"
                           zFract="0.40966843"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.78164"
                           xFract="0.91435265"
                           y3="5.4395"
                           yFract="0.42215016"
                           z3="5.55138"
                           zFract="0.43083298"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.80895"
                           xFract="0.7612556"
                           y3="5.24676"
                           yFract="0.40719195"
                           z3="7.58699"
                           zFract="0.58881314"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.8659"
                           xFract="0.92089192"
                           y3="7.63404"
                           yFract="0.59246461"
                           z3="3.14692"
                           zFract="0.244227"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.96136"
                           xFract="0.77308388"
                           y3="7.4523"
                           yFract="0.57836008"
                           z3="0.90594"
                           zFract="0.07030843"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.82036"
                           xFract="0.91735764"
                           y3="5.43681"
                           yFract="0.4219414"
                           z3="0.94882"
                           zFract="0.07363627"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.69727"
                           xFract="0.75258831"
                           y3="5.11238"
                           yFract="0.39676295"
                           z3="3.07246"
                           zFract="0.23844829"/>
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                           xFract="0.59200439"
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                           xFract="0.58252609"
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                           xFract="0.41814868"
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                           xFract="0.57476216"
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                           yFract="0.58333865"
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                           xFract="0.58009618"
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                           yFract="0.57808612"
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                           xFract="0.41212706"
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                           yFract="0.41339362"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
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                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a150" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
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                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a105 a150" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
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                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.11793"
                           xFract="0.08676061"
                           y3="0.82801"
                           yFract="0.06426042"
                           z3="3.14297"
                           zFract="0.24392045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.72538"
                           xFract="0.75476988"
                           y3="3.27733"
                           yFract="0.2543479"
                           z3="1.10121"
                           zFract="0.085463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.74312"
                           xFract="0.91136318"
                           y3="1.2462"
                           yFract="0.09671542"
                           z3="0.87024"
                           zFract="0.06753782"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.50502"
                           xFract="0.73766812"
                           y3="1.28188"
                           yFract="0.09948448"
                           z3="3.01403"
                           zFract="0.23391364"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.31501"
                           xFract="0.56770524"
                           y3="11.97438"
                           yFract="0.92931087"
                           z3="11.9243"
                           zFract="0.92542425"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26862"
                           xFract="0.40888846"
                           y3="11.68253"
                           yFract="0.9066609"
                           z3="9.55066"
                           zFract="0.74121016"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.34477"
                           xFract="0.57001486"
                           y3="9.86356"
                           yFract="0.76549379"
                           z3="9.53617"
                           zFract="0.74008562"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20331"
                           xFract="0.40381987"
                           y3="9.96798"
                           yFract="0.77359764"
                           z3="11.68684"
                           zFract="0.90699539"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.26469"
                           xFract="0.56379999"
                           y3="11.9157"
                           yFract="0.92475681"
                           z3="7.48961"
                           zFract="0.58125564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.35617"
                           xFract="0.41568307"
                           y3="11.75819"
                           yFract="0.91253274"
                           z3="5.40175"
                           zFract="0.41922045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.49164"
                           xFract="0.58141319"
                           y3="9.66965"
                           yFract="0.75044477"
                           z3="5.32067"
                           zFract="0.41292797"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.65035"
                           xFract="0.43851387"
                           y3="9.5350"
                           yFract="0.73999482"
                           z3="7.56957"
                           zFract="0.5874612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.60425"
                           xFract="0.59015266"
                           y3="11.50151"
                           yFract="0.89261225"
                           z3="3.31074"
                           zFract="0.25694079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.48227"
                           xFract="0.42546947"
                           y3="11.85652"
                           yFract="0.92016396"
                           z3="0.99335"
                           zFract="0.07709217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.8604"
                           xFract="0.92046508"
                           y3="3.3482"
                           yFract="0.259848"
                           z3="3.3931"
                           zFract="0.26333261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.62898"
                           xFract="0.59207191"
                           y3="9.57048"
                           yFract="0.74274836"
                           z3="1.03891"
                           zFract="0.080628"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.50511"
                           xFract="0.58245857"
                           y3="7.63864"
                           yFract="0.5928216"
                           z3="11.76392"
                           zFract="0.91297743"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.15415"
                           xFract="0.40000464"
                           y3="7.57817"
                           yFract="0.58812863"
                           z3="9.77227"
                           zFract="0.75840893"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.41687"
                           xFract="0.57561042"
                           y3="5.26142"
                           yFract="0.40832968"
                           z3="9.40981"
                           zFract="0.73027904"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3896"
                           xFract="0.41827751"
                           y3="5.42233"
                           yFract="0.42081763"
                           z3="11.59807"
                           zFract="0.9001061"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.40426"
                           xFract="0.57463178"
                           y3="7.51683"
                           yFract="0.58336814"
                           z3="7.55424"
                           zFract="0.58627147"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47492"
                           xFract="0.58011558"
                           y3="5.3521"
                           yFract="0.4153672"
                           z3="5.26861"
                           zFract="0.40888769"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43424"
                           xFract="0.42174194"
                           y3="5.26031"
                           yFract="0.40824354"
                           z3="7.3346"
                           zFract="0.56922559"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.64721"
                           xFract="0.59348671"
                           y3="7.44977"
                           yFract="0.57816373"
                           z3="2.93961"
                           zFract="0.22813803"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.30757"
                           xFract="0.4119113"
                           y3="7.51413"
                           yFract="0.5831586"
                           z3="1.18983"
                           zFract="0.09234064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.50091"
                           xFract="0.58213262"
                           y3="5.3228"
                           yFract="0.41309328"
                           z3="1.12912"
                           zFract="0.08762905"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43508"
                           xFract="0.42180713"
                           y3="5.3333"
                           yFract="0.41390816"
                           z3="3.06957"
                           zFract="0.238224"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.39401"
                           xFract="0.57383629"
                           y3="3.02011"
                           yFract="0.2343855"
                           z3="12.01323"
                           zFract="0.93232595"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.64489"
                           xFract="0.43809012"
                           y3="3.39158"
                           yFract="0.26321464"
                           z3="9.48294"
                           zFract="0.73595453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66302"
                           xFract="0.43949716"
                           y3="9.36816"
                           yFract="0.72704665"
                           z3="3.11191"
                           zFract="0.24150994"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.59594"
                           xFract="0.74472426"
                           y3="0.9972"
                           yFract="0.07739096"
                           z3="7.59959"
                           zFract="0.589791"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.91652"
                           xFract="0.92482045"
                           y3="0.89682"
                           yFract="0.06960065"
                           z3="5.4030"
                           zFract="0.41931746"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.61805"
                           xFract="0.74644018"
                           y3="3.05279"
                           yFract="0.23692174"
                           z3="5.63283"
                           zFract="0.43715417"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.72817"
                           xFract="0.91020294"
                           y3="11.69166"
                           yFract="0.90736946"
                           z3="11.87878"
                           zFract="0.92189152"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.90684"
                           xFract="0.76885267"
                           y3="11.82404"
                           yFract="0.91764324"
                           z3="9.56716"
                           zFract="0.7424907"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.82884"
                           xFract="0.91801576"
                           y3="9.67058"
                           yFract="0.75051694"
                           z3="9.55756"
                           zFract="0.74174566"/>
                     <atom elementType="Cu"
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                           x3="9.5970"
                           xFract="0.74480653"
                           y3="9.60577"
                           yFract="0.74548715"
                           z3="11.98476"
                           zFract="0.93011644"/>
                     <atom elementType="Cu"
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                           xFract="0.92739782"
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                           yFract="0.91733436"
                           z3="7.50189"
                           zFract="0.58220867"/>
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                           xFract="0.74980528"
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                           yFract="0.93489556"
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                           zFract="0.59536638"/>
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                           xFract="0.9194065"
                           y3="11.76839"
                           yFract="0.91332434"
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                           zFract="0.24944383"/>
                     <atom elementType="Cu"
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                           xFract="0.74769278"
                           y3="11.72562"
                           yFract="0.91000504"
                           z3="1.08044"
                           zFract="0.08385107"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.94575"
                           xFract="0.92708894"
                           y3="9.85079"
                           yFract="0.76450273"
                           z3="0.96941"
                           zFract="0.07523423"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69118"
                           xFract="0.75211567"
                           y3="9.56332"
                           yFract="0.74219268"
                           z3="3.1619"
                           zFract="0.24538958"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.92264"
                           xFract="0.92529542"
                           y3="7.53935"
                           yFract="0.58511588"
                           z3="11.93782"
                           zFract="0.92647351"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.55234"
                           xFract="0.74134054"
                           y3="7.35328"
                           yFract="0.57067531"
                           z3="9.58281"
                           zFract="0.74370527"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.84139"
                           xFract="0.91898974"
                           y3="5.26415"
                           yFract="0.40854155"
                           z3="9.52107"
                           zFract="0.73891373"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.44035"
                           xFract="0.73264919"
                           y3="5.61641"
                           yFract="0.43587984"
                           z3="11.5496"
                           zFract="0.89634443"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.52304"
                           xFract="0.89428315"
                           y3="7.58258"
                           yFract="0.58847089"
                           z3="7.67437"
                           zFract="0.59559455"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.51013"
                           xFract="0.7380647"
                           y3="7.4180"
                           yFract="0.57569812"
                           z3="5.27408"
                           zFract="0.4093122"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.78026"
                           xFract="0.91424555"
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                           xFract="0.40343493"
                           y3="9.97112"
                           yFract="0.77384133"
                           z3="11.68692"
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                           xFract="0.56353845"
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                           yFract="0.9249586"
                           z3="7.48984"
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                     <atom elementType="Cu"
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                           xFract="0.41558838"
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                           yFract="0.91258473"
                           z3="5.40106"
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                           xFract="0.58144811"
                           y3="9.66859"
                           yFract="0.7503625"
                           z3="5.31829"
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                           xFract="0.43879093"
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                           yFract="0.73967274"
                           z3="7.5719"
                           zFract="0.58764203"/>
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                           xFract="0.59031951"
                           y3="11.49641"
                           yFract="0.89221644"
                           z3="3.31223"
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                           xFract="0.42557114"
                           y3="11.85767"
                           yFract="0.92025321"
                           z3="0.9915"
                           zFract="0.0769486"/>
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                           xFract="0.92046741"
                           y3="3.34981"
                           yFract="0.25997295"
                           z3="3.3949"
                           zFract="0.2634723"/>
                     <atom elementType="Cu"
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                           xFract="0.59213555"
                           y3="9.57029"
                           yFract="0.74273361"
                           z3="1.03979"
                           zFract="0.0806963"/>
                     <atom elementType="Cu"
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                           xFract="0.58239338"
                           y3="7.63925"
                           yFract="0.59286895"
                           z3="11.76166"
                           zFract="0.91280204"/>
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                           xFract="0.3998308"
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                           yFract="0.58812786"
                           z3="9.77516"
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                     <atom elementType="Cu"
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                           xFract="0.57548159"
                           y3="5.26033"
                           yFract="0.40824509"
                           z3="9.40598"
                           zFract="0.7299818"/>
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                           xFract="0.41841177"
                           y3="5.4240"
                           yFract="0.42094723"
                           z3="11.59319"
                           zFract="0.89972737"/>
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                           xFract="0.5745014"
                           y3="7.51719"
                           yFract="0.58339608"
                           z3="7.55499"
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                     <atom elementType="Cu"
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                           xFract="0.58014119"
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                           yFract="0.41526864"
                           z3="5.26615"
                           zFract="0.40869677"/>
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                           xFract="0.42184749"
                           y3="5.25864"
                           yFract="0.40811393"
                           z3="7.33113"
                           zFract="0.56895629"/>
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                           xFract="0.59383594"
                           y3="7.4509"
                           yFract="0.57825143"
                           z3="2.93706"
                           zFract="0.22794013"/>
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                           xFract="0.41168934"
                           y3="7.51634"
                           yFract="0.58333011"
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                           zFract="0.09233987"/>
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                           xFract="0.58236079"
                           y3="5.31875"
                           yFract="0.41277896"
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                           zFract="0.08744201"/>
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                           xFract="0.42171944"
                           y3="5.3305"
                           yFract="0.41369086"
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                           zFract="0.23819995"/>
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                           xFract="0.57370358"
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                           yFract="0.23415578"
                           z3="12.01686"
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                           xFract="0.43845799"
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                           yFract="0.26339081"
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                           xFract="0.43983709"
                           y3="9.36249"
                           yFract="0.72660661"
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                           xFract="0.74463889"
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                           xFract="0.92503155"
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                           yFract="0.0692809"
                           z3="5.40273"
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                           xFract="0.74628264"
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                           yFract="0.23676497"
                           z3="5.63637"
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                           xFract="0.9100353"
                           y3="11.68885"
                           yFract="0.90715138"
                           z3="11.87946"
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                           xFract="0.76912741"
                           y3="11.82429"
                           yFract="0.91766264"
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                           zFract="0.74233703"/>
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                           xFract="0.91794281"
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                           yFract="0.75058834"
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                           z3="11.98612"
                           zFract="0.93022199"/>
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                           xFract="0.92743042"
                           y3="11.81853"
                           yFract="0.91721562"
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                           zFract="0.58206432"/>
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                           xFract="0.74983477"
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                           zFract="0.41418445"/>
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                           xFract="0.92565319"
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                           xFract="0.91955008"
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                           yFract="0.9133096"
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                           xFract="0.92538855"
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                           xFract="0.91902622"
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                           xFract="0.25193118"
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                     <bond atomRefs2="a108 a154" order="S"/>
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                     <atomArray count="108 54" elementType="Cu O"/>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.11915"
                           xFract="0.08685529"
                           y3="0.8182"
                           yFract="0.06349908"
                           z3="3.1426"
                           zFract="0.24389174"/>
                     <atom elementType="Cu"
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                           x3="9.72583"
                           xFract="0.7548048"
                           y3="3.28261"
                           yFract="0.25475767"
                           z3="1.09971"
                           zFract="0.08534659"/>
                     <atom elementType="Cu"
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                           x3="11.73891"
                           xFract="0.91103645"
                           y3="1.25616"
                           yFract="0.0974884"
                           z3="0.86631"
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                     <atom elementType="Cu"
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                           x3="9.5001"
                           xFract="0.73728629"
                           y3="1.28904"
                           yFract="0.10004016"
                           z3="3.00656"
                           zFract="0.23333391"/>
                     <atom elementType="Cu"
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                           x3="7.31374"
                           xFract="0.56760668"
                           y3="11.98646"
                           yFract="0.93024838"
                           z3="11.93399"
                           zFract="0.92617627"/>
                     <atom elementType="Cu"
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                           xFract="0.40866728"
                           y3="11.67687"
                           yFract="0.90622163"
                           z3="9.54769"
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                     <atom elementType="Cu"
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                           x3="7.34075"
                           xFract="0.56970288"
                           y3="9.86883"
                           yFract="0.76590278"
                           z3="9.53062"
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                     <atom elementType="Cu"
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                           xFract="0.40304068"
                           y3="9.97415"
                           yFract="0.77407649"
                           z3="11.68715"
                           zFract="0.90701945"/>
                     <atom elementType="Cu"
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                           x3="7.25802"
                           xFract="0.56328235"
                           y3="11.92094"
                           yFract="0.92516348"
                           z3="7.49012"
                           zFract="0.58129522"/>
                     <atom elementType="Cu"
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                           xFract="0.41548672"
                           y3="11.75967"
                           yFract="0.9126476"
                           z3="5.40026"
                           zFract="0.41910481"/>
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                           xFract="0.58148304"
                           y3="9.66752"
                           yFract="0.75027946"
                           z3="5.31587"
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                           xFract="0.4390579"
                           y3="9.52654"
                           yFract="0.73933825"
                           z3="7.57435"
                           zFract="0.58783217"/>
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                           xFract="0.59048637"
                           y3="11.49128"
                           yFract="0.89181831"
                           z3="3.3137"
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                           xFract="0.42566659"
                           y3="11.85887"
                           yFract="0.92034634"
                           z3="0.98961"
                           zFract="0.07680192"/>
                     <atom elementType="Cu"
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                           x3="11.8604"
                           xFract="0.92046508"
                           y3="3.35139"
                           yFract="0.26009557"
                           z3="3.3966"
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                     <atom elementType="Cu"
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                           xFract="0.59219531"
                           y3="9.57018"
                           yFract="0.74272507"
                           z3="1.04074"
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                           xFract="0.58233052"
                           y3="7.6398"
                           yFract="0.59291163"
                           z3="11.75935"
                           zFract="0.91262276"/>
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                           xFract="0.39966627"
                           y3="7.57805"
                           yFract="0.58811932"
                           z3="9.77812"
                           zFract="0.75886294"/>
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                           id="a19"
                           x3="7.41359"
                           xFract="0.57535586"
                           y3="5.25928"
                           yFract="0.4081636"
                           z3="9.40216"
                           zFract="0.72968533"/>
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                           x3="5.39315"
                           xFract="0.41855302"
                           y3="5.42571"
                           yFract="0.42107994"
                           z3="11.58824"
                           zFract="0.89934321"/>
                     <atom elementType="Cu"
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                           x3="7.4009"
                           xFract="0.57437102"
                           y3="7.51753"
                           yFract="0.58342247"
                           z3="7.55569"
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                           xFract="0.58017379"
                           y3="5.34948"
                           yFract="0.41516387"
                           z3="5.26363"
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                           y3="5.25703"
                           yFract="0.40798898"
                           z3="7.32761"
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                           xFract="0.59419217"
                           y3="7.45214"
                           yFract="0.57834766"
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                           zFract="0.22775155"/>
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                           xFract="0.41146118"
                           y3="7.51869"
                           yFract="0.58351249"
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                           xFract="0.58260215"
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                           yFract="0.41244913"
                           z3="1.12411"
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                           yFract="0.41346269"
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                           x3="7.3906"
                           xFract="0.57357165"
                           y3="3.01424"
                           yFract="0.23392994"
                           z3="12.02048"
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                           xFract="0.43881964"
                           y3="3.39612"
                           yFract="0.26356698"
                           z3="9.47798"
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                           xFract="0.44017546"
                           y3="9.35684"
                           yFract="0.72616813"
                           z3="3.10898"
                           zFract="0.24128255"/>
                     <atom elementType="Cu"
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                           x3="9.59372"
                           xFract="0.74455197"
                           y3="0.99392"
                           yFract="0.07713641"
                           z3="7.60122"
                           zFract="0.5899175"/>
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                           x3="11.92201"
                           xFract="0.92524652"
                           y3="0.88851"
                           yFract="0.06895572"
                           z3="5.4024"
                           zFract="0.4192709"/>
                     <atom elementType="Cu"
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                           x3="9.61388"
                           xFract="0.74611656"
                           y3="3.04883"
                           yFract="0.23661441"
                           z3="5.63982"
                           zFract="0.43769665"/>
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                           x3="11.72384"
                           xFract="0.90986689"
                           y3="11.68603"
                           yFract="0.90693252"
                           z3="11.88014"
                           zFract="0.92199706"/>
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                           xFract="0.76940136"
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                           yFract="0.91767972"
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                           zFract="0.74218492"/>
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                           xFract="0.91786365"
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                           yFract="0.75066518"
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                           yFract="0.90978463"
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                           zFract="0.08386272"/>
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                           xFract="0.92737454"
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                           yFract="0.76512204"
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                           xFract="0.75210093"
                           y3="9.55833"
                           yFract="0.74180542"
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                     <atom elementType="Cu"
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                           x3="11.92502"
                           xFract="0.92548012"
                           y3="7.53795"
                           yFract="0.58500723"
                           z3="11.9402"
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                           xFract="0.75480558"
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                     <atom elementType="Cu"
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                           xFract="0.91086338"
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                           yFract="0.09789429"
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                     <atom elementType="Cu"
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                           xFract="0.73710003"
                           y3="1.29264"
                           yFract="0.10031955"
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                           yFract="0.93073886"
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                           xFract="0.40855863"
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                           yFract="0.90600045"
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                           xFract="0.56955465"
                           y3="9.87139"
                           yFract="0.76610146"
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                           xFract="0.40263712"
                           y3="9.97707"
                           yFract="0.7743031"
                           z3="11.68751"
                           zFract="0.90704738"/>
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                           xFract="0.5630309"
                           y3="11.92363"
                           yFract="0.92537225"
                           z3="7.49046"
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                           y3="11.76062"
                           yFract="0.91272132"
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                           zFract="0.41903419"/>
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                           xFract="0.58151718"
                           y3="9.66641"
                           yFract="0.75019332"
                           z3="5.31339"
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                           xFract="0.43931866"
                           y3="9.52206"
                           yFract="0.73899056"
                           z3="7.57693"
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                           xFract="0.59065556"
                           y3="11.48611"
                           yFract="0.89141708"
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                           xFract="0.42575739"
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                           yFract="0.92044257"
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                           xFract="0.92045732"
                           y3="3.35296"
                           yFract="0.26021741"
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                     <atom elementType="Cu"
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                           xFract="0.59225196"
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                           yFract="0.74272119"
                           z3="1.04178"
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                           xFract="0.58226921"
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                           yFract="0.59294811"
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                           yFract="0.40808522"
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                     <atom elementType="Cu"
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                           xFract="0.57423986"
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                           yFract="0.57845243"
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                           xFract="0.41122369"
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                           xFract="0.58285748"
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                           xFract="0.57344049"
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                           yFract="0.23370565"
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                           xFract="0.43917664"
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                           xFract="0.92546538"
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                           xFract="0.90969848"
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               <molecule id="calculation.position.50">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.12025"
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                           y3="0.8081"
                           yFract="0.06271524"
                           z3="3.1426"
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                     <atom elementType="Cu"
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                           y3="1.26679"
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                           y3="1.29628"
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                     <atom elementType="Cu"
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                           yFract="0.76629703"
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                           y3="9.97993"
                           yFract="0.77452506"
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                           y3="11.92637"
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                           z3="7.49087"
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                           y3="11.76169"
                           yFract="0.91280437"
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                           y3="9.66526"
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                           y3="9.5174"
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                           yFract="0.89100964"
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                           z3="0.98567"
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                           xFract="0.74436571"
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                           yFract="0.07685624"
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                           zFract="0.59004478"/>
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                           yFract="0.06828596"
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                           z3="5.64652"
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                           xFract="0.9190984"
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               <molecule id="calculation.position.51">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           x3="1.1208"
                           xFract="0.08698334"
                           y3="0.80293"
                           yFract="0.062314"
                           z3="3.14271"
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                     <atom elementType="Cu"
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                           x3="9.7254"
                           xFract="0.75477143"
                           y3="3.29218"
                           yFract="0.25550038"
                           z3="1.09605"
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                     <atom elementType="Cu"
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                           x3="11.73201"
                           xFract="0.91050095"
                           y3="1.27238"
                           yFract="0.09874721"
                           z3="0.86112"
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                     <atom elementType="Cu"
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                           xFract="0.73673294"
                           y3="1.29995"
                           yFract="0.10088687"
                           z3="2.9950"
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                     <atom elementType="Cu"
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                           x3="7.31277"
                           xFract="0.5675314"
                           y3="12.00604"
                           yFract="0.93176795"
                           z3="11.9497"
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                     <atom elementType="Cu"
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                           x3="5.26149"
                           xFract="0.40833512"
                           y3="11.66829"
                           yFract="0.90555575"
                           z3="9.54316"
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                     <atom elementType="Cu"
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                           x3="7.33521"
                           xFract="0.56927293"
                           y3="9.87639"
                           yFract="0.7664895"
                           z3="9.52194"
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                     <atom elementType="Cu"
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                           xFract="0.40179817"
                           y3="9.98273"
                           yFract="0.77474236"
                           z3="11.6886"
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                     <atom elementType="Cu"
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                           xFract="0.56254119"
                           y3="11.92919"
                           yFract="0.92580375"
                           z3="7.49135"
                           zFract="0.58139068"/>
                     <atom elementType="Cu"
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                           x3="5.34913"
                           xFract="0.4151367"
                           y3="11.76288"
                           yFract="0.91289672"
                           z3="5.39726"
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                     <atom elementType="Cu"
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                           x3="7.49391"
                           xFract="0.58158936"
                           y3="9.66406"
                           yFract="0.75001094"
                           z3="5.30816"
                           zFract="0.41195709"/>
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                           xFract="0.43982389"
                           y3="9.51257"
                           yFract="0.73825406"
                           z3="7.58242"
                           zFract="0.58845847"/>
                     <atom elementType="Cu"
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                           xFract="0.59100091"
                           y3="11.47552"
                           yFract="0.89059521"
                           z3="3.31796"
                           zFract="0.25750112"/>
                     <atom elementType="Cu"
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                           xFract="0.42592425"
                           y3="11.86274"
                           yFract="0.92064668"
                           z3="0.98361"
                           zFract="0.07633627"/>
                     <atom elementType="Cu"
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                           xFract="0.92043015"
                           y3="3.3561"
                           yFract="0.2604611"
                           z3="3.40123"
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                     <atom elementType="Cu"
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                           y3="9.57023"
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                           y3="7.57711"
                           yFract="0.58804637"
                           z3="9.7876"
                           zFract="0.75959866"/>
                     <atom elementType="Cu"
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                           xFract="0.57499654"
                           y3="5.25637"
                           yFract="0.40793776"
                           z3="9.39059"
                           zFract="0.72878741"/>
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                           y3="5.43108"
                           yFract="0.4214967"
                           z3="11.57279"
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                     <atom elementType="Cu"
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                           y3="7.51854"
                           yFract="0.58350085"
                           z3="7.55758"
                           zFract="0.58653068"/>
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                           yFract="0.41481773"
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                     <atom elementType="Cu"
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                           y3="7.45653"
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                           y3="5.30054"
                           yFract="0.41136572"
                           z3="1.11514"
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                           xFract="0.42124913"
                           y3="5.31792"
                           yFract="0.41271455"
                           z3="3.0696"
                           zFract="0.23822633"/>
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                           x3="7.38552"
                           xFract="0.5731774"
                           y3="3.00557"
                           yFract="0.23325708"
                           z3="12.03149"
                           zFract="0.93374308"/>
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                           xFract="0.43987977"
                           y3="3.40302"
                           yFract="0.26410248"
                           z3="9.47057"
                           zFract="0.73499452"/>
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                           xFract="0.44120454"
                           y3="9.33972"
                           yFract="0.72483947"
                           z3="3.10439"
                           zFract="0.24092632"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.74426405"
                           y3="0.98833"
                           yFract="0.07670258"
                           z3="7.60373"
                           zFract="0.5901123"/>
                     <atom elementType="Cu"
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                           xFract="0.92592327"
                           y3="0.87539"
                           yFract="0.0679375"
                           z3="5.40109"
                           zFract="0.41916923"/>
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                           xFract="0.74556321"
                           y3="3.04339"
                           yFract="0.23619222"
                           z3="5.64981"
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                           xFract="0.90935235"
                           y3="11.6774"
                           yFract="0.90626276"
                           z3="11.88215"
                           zFract="0.92215306"/>
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                           xFract="0.77023565"
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                           yFract="0.91771774"
                           z3="9.55739"
                           zFract="0.74173246"/>
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                           xFract="0.91758659"
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                           zFract="0.74164865"/>
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                           y3="9.60837"
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                           y3="11.81176"
                           yFract="0.91669021"
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                           zFract="0.5814357"/>
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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="7.37058"
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                           z3="11.91283"
                           zFract="0.92453408"/>
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                           x3="1.20992"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="5.29545"
                           yFract="0.41097069"
                           z3="1.11175"
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                           xFract="0.4211009"
                           y3="5.31439"
                           yFract="0.41244059"
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                           xFract="0.57304314"
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                           yFract="0.23303201"
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                           xFract="0.44022746"
                           y3="3.40538"
                           yFract="0.26428564"
                           z3="9.46807"
                           zFract="0.73480049"/>
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                           xFract="0.44155689"
                           y3="9.33388"
                           yFract="0.72438624"
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                           zFract="0.24080215"/>
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                           xFract="0.74415462"
                           y3="0.98619"
                           yFract="0.0765365"
                           z3="7.60468"
                           zFract="0.59018603"/>
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                           xFract="0.92616308"
                           y3="0.87075"
                           yFract="0.0675774"
                           z3="5.40054"
                           zFract="0.41912654"/>
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                           xFract="0.74535832"
                           y3="3.04166"
                           yFract="0.23605796"
                           z3="5.65306"
                           zFract="0.43872418"/>
                     <atom elementType="Cu"
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                           xFract="0.9091723"
                           y3="11.6744"
                           yFract="0.90602994"
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                           zFract="0.92220273"/>
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                           xFract="0.77052203"
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                           yFract="0.91772473"
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                           xFract="0.91748026"
                           y3="9.67709"
                           yFract="0.75102217"
                           z3="9.55633"
                           zFract="0.7416502"/>
                     <atom elementType="Cu"
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                           xFract="0.74528925"
                           y3="9.60903"
                           yFract="0.74574016"
                           z3="11.99195"
                           zFract="0.93067444"/>
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                           xFract="0.92749871"
                           y3="11.80982"
                           yFract="0.91653965"
                           z3="7.48967"
                           zFract="0.5812603"/>
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                           xFract="0.75000318"
                           y3="12.06843"
                           yFract="0.93660993"
                           z3="5.33474"
                           zFract="0.41401992"/>
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                           xFract="0.9261103"
                           y3="9.91136"
                           yFract="0.76920346"
                           z3="5.33595"
                           zFract="0.41411383"/>
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                           xFract="0.74621046"
                           y3="9.79928"
                           yFract="0.76050513"
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                           zFract="0.59657474"/>
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                           xFract="0.92043326"
                           y3="11.76824"
                           yFract="0.9133127"
                           z3="3.22418"
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                           xFract="0.74749177"
                           y3="11.71657"
                           yFract="0.90930268"
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                           xFract="0.92792401"
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                           z3="0.96632"
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                           xFract="0.75203263"
                           y3="9.54757"
                           yFract="0.74097035"
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                           xFract="0.92583247"
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                           yFract="0.58472085"
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                           zFract="0.92698262"/>
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                           xFract="0.74054739"
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                           xFract="0.91911237"
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                           zFract="0.73789396"/>
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                           xFract="0.73086265"
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                           xFract="0.89151021"
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                           xFract="0.7362572"
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                           xFract="0.91390563"
                           y3="5.45507"
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                           xFract="0.76219156"
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                           yFract="0.40473332"
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                           xFract="0.92161135"
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                           xFract="0.90422477"
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                           xFract="0.74514335"
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                           xFract="0.90761781"
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                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a105 a150" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO0O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;;;s7;s11;;;;;;;;s12;;;;;;;;s19;s25;;;;;;;;;;;;;;;;;;;s47;;;;;;;s55;s2;;;;;;;;;;;;;;;;s72;;;;;;;;;;;;;;s6s8;s67;s19s29;s23;;;;;;s4;;;;;;;s77;;;;;s18;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s104s105;s42s43s44s45;s16s55;;s38s39s40s41;s11s24s45s51;s1s93s94s95;s60;s19s53s59s89;s100;s58s59s60s61;s28s29s63s64;s85s92;s14;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s4s91;s31s32s33s62;s86s105;s89s90s91s92;s2s3s4s15;s9s35;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.12194"
                           xFract="0.08707182"
                           y3="0.79233"
                           yFract="0.06149136"
                           z3="3.14309"
                           zFract="0.24392976"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.72434"
                           xFract="0.75468916"
                           y3="3.29986"
                           yFract="0.25609641"
                           z3="1.09259"
                           zFract="0.08479402"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.72707"
                           xFract="0.91011757"
                           y3="1.28411"
                           yFract="0.09965755"
                           z3="0.85793"
                           zFract="0.06658246"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.48825"
                           xFract="0.73636663"
                           y3="1.30747"
                           yFract="0.10147048"
                           z3="2.98691"
                           zFract="0.23180891"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.31252"
                           xFract="0.567512"
                           y3="12.02018"
                           yFract="0.93286533"
                           z3="11.96098"
                           zFract="0.92827092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.25842"
                           xFract="0.40809686"
                           y3="11.66254"
                           yFract="0.90510951"
                           z3="9.53987"
                           zFract="0.74037277"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.33189"
                           xFract="0.56901527"
                           y3="9.88121"
                           yFract="0.76686357"
                           z3="9.51568"
                           zFract="0.73849542"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16584"
                           xFract="0.40091188"
                           y3="9.98826"
                           yFract="0.77517154"
                           z3="11.69014"
                           zFract="0.90725149"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24234"
                           xFract="0.56206545"
                           y3="11.93509"
                           yFract="0.92626164"
                           z3="7.49254"
                           zFract="0.58148304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.34575"
                           xFract="0.41487439"
                           y3="11.76555"
                           yFract="0.91310393"
                           z3="5.39486"
                           zFract="0.41868573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.49494"
                           xFract="0.5816693"
                           y3="9.66145"
                           yFract="0.74980838"
                           z3="5.30247"
                           zFract="0.4115155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.67365"
                           xFract="0.44032214"
                           y3="9.50234"
                           yFract="0.73746013"
                           z3="7.58833"
                           zFract="0.58891713"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.6198"
                           xFract="0.59135946"
                           y3="11.46444"
                           yFract="0.88973531"
                           z3="3.32072"
                           zFract="0.25771532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.49011"
                           xFract="0.42607792"
                           y3="11.86556"
                           yFract="0.92086554"
                           z3="0.97927"
                           zFract="0.07599945"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.85938"
                           xFract="0.92038592"
                           y3="3.35934"
                           yFract="0.26071255"
                           z3="3.40403"
                           zFract="0.26418087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.63394"
                           xFract="0.59245685"
                           y3="9.57055"
                           yFract="0.74275379"
                           z3="1.04678"
                           zFract="0.08123878"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.49944"
                           xFract="0.58201853"
                           y3="7.64126"
                           yFract="0.59302494"
                           z3="11.74617"
                           zFract="0.91159989"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.14086"
                           xFract="0.39897323"
                           y3="7.57599"
                           yFract="0.58795945"
                           z3="9.79449"
                           zFract="0.76013338"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.40601"
                           xFract="0.57476759"
                           y3="5.25463"
                           yFract="0.40780272"
                           z3="9.38264"
                           zFract="0.72817042"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4035"
                           xFract="0.41935627"
                           y3="5.43484"
                           yFract="0.42178851"
                           z3="11.56188"
                           zFract="0.89729746"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.39232"
                           xFract="0.57370514"
                           y3="7.51922"
                           yFract="0.58355363"
                           z3="7.55869"
                           zFract="0.58661682"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.4786"
                           xFract="0.58040118"
                           y3="5.34177"
                           yFract="0.41456551"
                           z3="5.24997"
                           zFract="0.40744107"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44489"
                           xFract="0.42256847"
                           y3="5.24922"
                           yFract="0.40738286"
                           z3="7.30893"
                           zFract="0.56723338"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.68119"
                           xFract="0.59612384"
                           y3="7.45999"
                           yFract="0.57895689"
                           z3="2.92355"
                           zFract="0.22689165"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.28506"
                           xFract="0.41016434"
                           y3="7.5332"
                           yFract="0.58463859"
                           z3="1.1872"
                           zFract="0.09213653"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.52518"
                           xFract="0.58401617"
                           y3="5.29013"
                           yFract="0.41055782"
                           z3="1.10817"
                           zFract="0.08600315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42392"
                           xFract="0.42094103"
                           y3="5.31071"
                           yFract="0.41215499"
                           z3="3.07065"
                           zFract="0.23830782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.38204"
                           xFract="0.57290732"
                           y3="2.99974"
                           yFract="0.23280462"
                           z3="12.03906"
                           zFract="0.93433057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.67689"
                           xFract="0.44057359"
                           y3="3.40779"
                           yFract="0.26447267"
                           z3="9.46555"
                           zFract="0.73460492"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.69418"
                           xFract="0.44191544"
                           y3="9.32795"
                           yFract="0.72392602"
                           z3="3.10113"
                           zFract="0.24067332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.58705"
                           xFract="0.74403433"
                           y3="0.98387"
                           yFract="0.07635644"
                           z3="7.60572"
                           zFract="0.59026674"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.93704"
                           xFract="0.92641297"
                           y3="0.86596"
                           yFract="0.06720565"
                           z3="5.39992"
                           zFract="0.41907843"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.60133"
                           xFract="0.74514257"
                           y3="3.03995"
                           yFract="0.23592525"
                           z3="5.65631"
                           zFract="0.43897641"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.7125"
                           xFract="0.90898681"
                           y3="11.67129"
                           yFract="0.90578858"
                           z3="11.88339"
                           zFract="0.92224929"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.93214"
                           xFract="0.77081616"
                           y3="11.82514"
                           yFract="0.91772861"
                           z3="9.55351"
                           zFract="0.74143134"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.82048"
                           xFract="0.91736696"
                           y3="9.67841"
                           yFract="0.75112462"
                           z3="9.55645"
                           zFract="0.74165951"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.60462"
                           xFract="0.7453979"
                           y3="9.60974"
                           yFract="0.74579526"
                           z3="11.99294"
                           zFract="0.93075128"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.95091"
                           xFract="0.9274894"
                           y3="11.80776"
                           yFract="0.91637978"
                           z3="7.48727"
                           zFract="0.58107404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.66446"
                           xFract="0.75004198"
                           y3="12.07218"
                           yFract="0.93690096"
                           z3="5.33429"
                           zFract="0.413985"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.93404"
                           xFract="0.92618015"
                           y3="9.9162"
                           yFract="0.76957909"
                           z3="5.33632"
                           zFract="0.41414254"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.61466"
                           xFract="0.74617709"
                           y3="9.80219"
                           yFract="0.76073097"
                           z3="7.6894"
                           zFract="0.596761"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.86268"
                           xFract="0.92064202"
                           y3="11.76837"
                           yFract="0.91332279"
                           z3="3.22635"
                           zFract="0.25039143"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.63123"
                           xFract="0.74746306"
                           y3="11.71491"
                           yFract="0.90917385"
                           z3="1.08148"
                           zFract="0.08393179"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.95826"
                           xFract="0.92805982"
                           y3="9.88037"
                           yFract="0.76679838"
                           z3="0.96608"
                           zFract="0.07497579"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68982"
                           xFract="0.75201013"
                           y3="9.54469"
                           yFract="0.74074684"
                           z3="3.1608"
                           zFract="0.24530421"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.93065"
                           xFract="0.92591706"
                           y3="7.5331"
                           yFract="0.58463083"
                           z3="11.94529"
                           zFract="0.92705324"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.54046"
                           xFract="0.74041856"
                           y3="7.33502"
                           yFract="0.56925818"
                           z3="9.57391"
                           zFract="0.74301455"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.84292"
                           xFract="0.91910849"
                           y3="5.25525"
                           yFract="0.40785084"
                           z3="9.50605"
                           zFract="0.73774806"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.41341"
                           xFract="0.73055843"
                           y3="5.64197"
                           yFract="0.43786351"
                           z3="11.52084"
                           zFract="0.89411241"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.48103"
                           xFract="0.89102283"
                           y3="7.58658"
                           yFract="0.58878132"
                           z3="7.69102"
                           zFract="0.59688673"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.48254"
                           xFract="0.73592349"
                           y3="7.41066"
                           yFract="0.57512847"
                           z3="5.25662"
                           zFract="0.40795716"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.77506"
                           xFract="0.91384199"
                           y3="5.45738"
                           yFract="0.4235378"
                           z3="5.58181"
                           zFract="0.43319459"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.82206"
                           xFract="0.76227304"
                           y3="5.2102"
                           yFract="0.40435459"
                           z3="7.61208"
                           zFract="0.59076033"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.87632"
                           xFract="0.9217006"
                           y3="7.65145"
                           yFract="0.59381577"
                           z3="3.13939"
                           zFract="0.24364261"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.03745"
                           xFract="0.77898909"
                           y3="7.41707"
                           yFract="0.57562594"
                           z3="0.89722"
                           zFract="0.06963169"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.82942"
                           xFract="0.91806077"
                           y3="5.44672"
                           yFract="0.42271049"
                           z3="0.92545"
                           zFract="0.07182257"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.70012"
                           xFract="0.75280949"
                           y3="5.06439"
                           yFract="0.39303853"
                           z3="3.05604"
                           zFract="0.23717397"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.65011"
                           xFract="0.90414484"
                           y3="3.40003"
                           yFract="0.26387043"
                           z3="11.87054"
                           zFract="0.92125203"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.59783"
                           xFract="0.74487094"
                           y3="2.98964"
                           yFract="0.23202078"
                           z3="9.97217"
                           zFract="0.77392282"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.85191"
                           xFract="0.91980618"
                           y3="1.01556"
                           yFract="0.07881585"
                           z3="9.63745"
                           zFract="0.74794578"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.90374"
                           xFract="0.76861209"
                           y3="1.05623"
                           yFract="0.08197218"
                           z3="11.89221"
                           zFract="0.9229338"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.69467"
                           xFract="0.90760306"
                           y3="3.04624"
                           yFract="0.2364134"
                           z3="7.36794"
                           zFract="0.57181305"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.51242"
                           xFract="0.58302589"
                           y3="1.14201"
                           yFract="0.08862942"
                           z3="9.6896"
                           zFract="0.75199305"/>
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                           id="a64"
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                           yFract="0.58790512"
                           z3="9.79812"
                           zFract="0.7604151"/>
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                           xFract="0.57465584"
                           y3="5.25382"
                           yFract="0.40773986"
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                           xFract="0.41953632"
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                           yFract="0.42193752"
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                     <atom elementType="Cu"
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                           xFract="0.57356777"
                           y3="7.51958"
                           yFract="0.58358156"
                           z3="7.55921"
                           zFract="0.58665718"/>
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                           xFract="0.58045395"
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                           yFract="0.41443512"
                           z3="5.24703"
                           zFract="0.4072129"/>
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                           xFract="0.42270196"
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                           yFract="0.40725946"
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                           xFract="0.59654447"
                           y3="7.46187"
                           yFract="0.57910279"
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                           zFract="0.22672712"/>
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                           xFract="0.40986633"
                           y3="7.53676"
                           yFract="0.58491487"
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                     <atom elementType="Cu"
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                           xFract="0.58434135"
                           y3="5.28457"
                           yFract="0.41012631"
                           z3="1.10439"
                           zFract="0.08570979"/>
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                           xFract="0.42076951"
                           y3="5.30686"
                           yFract="0.4118562"
                           z3="3.07138"
                           zFract="0.23836448"/>
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                           xFract="0.5727684"
                           y3="2.99677"
                           yFract="0.23257412"
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                           zFract="0.93463169"/>
                     <atom elementType="Cu"
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                           xFract="0.44091972"
                           y3="3.41024"
                           yFract="0.26466281"
                           z3="9.4630"
                           zFract="0.73440702"/>
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                           xFract="0.44228175"
                           y3="9.32189"
                           yFract="0.72345572"
                           z3="3.09943"
                           zFract="0.24054139"/>
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                           xFract="0.74390317"
                           y3="0.98134"
                           yFract="0.0761601"
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                           xFract="0.92667141"
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                           zFract="0.41902565"/>
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                           xFract="0.74491596"
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                           z3="5.65955"
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                           xFract="0.90879279"
                           y3="11.66808"
                           yFract="0.90553946"
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                           xFract="0.77111883"
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                           yFract="0.91772861"
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                           zFract="0.74127923"/>
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                           xFract="0.74551509"
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                           xFract="0.92747078"
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                           yFract="0.91620749"
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                           yFract="0.93719509"
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                           xFract="0.74614993"
                           y3="9.80526"
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                           xFract="0.9208601"
                           y3="11.7685"
                           yFract="0.91333288"
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                           xFract="0.74743279"
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                     <bond atomRefs2="a67 a140" order="S"/>
                     <bond atomRefs2="a68 a109" order="S"/>
                     <bond atomRefs2="a68 a160" order="S"/>
                     <bond atomRefs2="a69 a144" order="S"/>
                     <bond atomRefs2="a70 a115" order="S"/>
                     <bond atomRefs2="a71 a117" order="S"/>
                     <bond atomRefs2="a71 a154" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
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                     <bond atomRefs2="a72 a144" order="S"/>
                     <bond atomRefs2="a73 a144" order="S"/>
                     <bond atomRefs2="a73 a158" order="S"/>
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                     <bond atomRefs2="a75 a119" order="S"/>
                     <bond atomRefs2="a75 a142" order="S"/>
                     <bond atomRefs2="a76 a142" order="S"/>
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                     <bond atomRefs2="a77 a103" order="S"/>
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                     <bond atomRefs2="a78 a135" order="S"/>
                     <bond atomRefs2="a78 a115" order="S"/>
                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a150" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a105 a150" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.12325"
                           xFract="0.08717348"
                           y3="0.78143"
                           yFract="0.06064543"
                           z3="3.14359"
                           zFract="0.24396857"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.72264"
                           xFract="0.75455723"
                           y3="3.3087"
                           yFract="0.25678247"
                           z3="1.08823"
                           zFract="0.08445564"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.72193"
                           xFract="0.90971866"
                           y3="1.29658"
                           yFract="0.10062533"
                           z3="0.85477"
                           zFract="0.06633722"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.48349"
                           xFract="0.73599721"
                           y3="1.31525"
                           yFract="0.10207427"
                           z3="2.97842"
                           zFract="0.23115001"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.3124"
                           xFract="0.56750268"
                           y3="12.03524"
                           yFract="0.93403411"
                           z3="11.97289"
                           zFract="0.92919523"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.25505"
                           xFract="0.40783532"
                           y3="11.65682"
                           yFract="0.90466559"
                           z3="9.53621"
                           zFract="0.74008872"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.32892"
                           xFract="0.56878477"
                           y3="9.88582"
                           yFract="0.76722135"
                           z3="9.50887"
                           zFract="0.73796691"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.15377"
                           xFract="0.39997515"
                           y3="9.99386"
                           yFract="0.77560614"
                           z3="11.69206"
                           zFract="0.9074005"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23635"
                           xFract="0.56160058"
                           y3="11.94141"
                           yFract="0.92675212"
                           z3="7.4941"
                           zFract="0.58160411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.34217"
                           xFract="0.41459655"
                           y3="11.76851"
                           yFract="0.91333365"
                           z3="5.39224"
                           zFract="0.4184824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.49616"
                           xFract="0.58176398"
                           y3="9.65849"
                           yFract="0.74957866"
                           z3="5.29615"
                           zFract="0.41102502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.68016"
                           xFract="0.44082737"
                           y3="9.49139"
                           yFract="0.73661032"
                           z3="7.5946"
                           zFract="0.58940374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.62465"
                           xFract="0.59173586"
                           y3="11.45274"
                           yFract="0.88882729"
                           z3="3.32343"
                           zFract="0.25792564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.49197"
                           xFract="0.42622227"
                           y3="11.86857"
                           yFract="0.92109914"
                           z3="0.97464"
                           zFract="0.07564012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.85861"
                           xFract="0.92032616"
                           y3="3.36277"
                           yFract="0.26097875"
                           z3="3.40668"
                           zFract="0.26438653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.63517"
                           xFract="0.5925523"
                           y3="9.57104"
                           yFract="0.74279182"
                           z3="1.04979"
                           zFract="0.08147238"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.49763"
                           xFract="0.58187806"
                           y3="7.64107"
                           yFract="0.59301019"
                           z3="11.73974"
                           zFract="0.91110086"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.13788"
                           xFract="0.39874196"
                           y3="7.57449"
                           yFract="0.58784303"
                           z3="9.80188"
                           zFract="0.76070691"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.40314"
                           xFract="0.57454486"
                           y3="5.25305"
                           yFract="0.4076801"
                           z3="9.3744"
                           zFract="0.72753093"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40822"
                           xFract="0.41972258"
                           y3="5.4387"
                           yFract="0.42208808"
                           z3="11.55041"
                           zFract="0.89640729"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.38875"
                           xFract="0.57342808"
                           y3="7.51995"
                           yFract="0.58361028"
                           z3="7.55971"
                           zFract="0.58669598"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47997"
                           xFract="0.5805075"
                           y3="5.33839"
                           yFract="0.41430319"
                           z3="5.24404"
                           zFract="0.40698085"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44837"
                           xFract="0.42283855"
                           y3="5.24601"
                           yFract="0.40713374"
                           z3="7.30088"
                           zFract="0.56660864"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.69219"
                           xFract="0.59697753"
                           y3="7.46383"
                           yFract="0.5792549"
                           z3="2.91931"
                           zFract="0.22656259"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.27717"
                           xFract="0.40955201"
                           y3="7.54058"
                           yFract="0.58521134"
                           z3="1.18519"
                           zFract="0.09198054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.53374"
                           xFract="0.5846805"
                           y3="5.27878"
                           yFract="0.40967696"
                           z3="1.1004"
                           zFract="0.08540014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41934"
                           xFract="0.42058558"
                           y3="5.30284"
                           yFract="0.41154422"
                           z3="3.07224"
                           zFract="0.23843122"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.37842"
                           xFract="0.57262638"
                           y3="2.99375"
                           yFract="0.23233975"
                           z3="12.04689"
                           zFract="0.93493824"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.68579"
                           xFract="0.4412643"
                           y3="3.41275"
                           yFract="0.26485761"
                           z3="9.46043"
                           zFract="0.73420757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.70373"
                           xFract="0.44265659"
                           y3="9.31571"
                           yFract="0.7229761"
                           z3="3.09766"
                           zFract="0.24040402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.58349"
                           xFract="0.74375804"
                           y3="0.97857"
                           yFract="0.07594512"
                           z3="7.60817"
                           zFract="0.59045688"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.94385"
                           xFract="0.92694149"
                           y3="0.85582"
                           yFract="0.06641871"
                           z3="5.39849"
                           zFract="0.41896745"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.59534"
                           xFract="0.7446777"
                           y3="3.03657"
                           yFract="0.23566293"
                           z3="5.6628"
                           zFract="0.43948009"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.7074"
                           xFract="0.90859101"
                           y3="11.66472"
                           yFract="0.90527869"
                           z3="11.88446"
                           zFract="0.92233233"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.94005"
                           xFract="0.77143004"
                           y3="11.8251"
                           yFract="0.91772551"
                           z3="9.54959"
                           zFract="0.74112712"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.81727"
                           xFract="0.91711783"
                           y3="9.68123"
                           yFract="0.75134347"
                           z3="9.55694"
                           zFract="0.74169754"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.60776"
                           xFract="0.74564159"
                           y3="9.6113"
                           yFract="0.74591633"
                           z3="11.99476"
                           zFract="0.93089252"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.9503"
                           xFract="0.92744206"
                           y3="11.80317"
                           yFract="0.91602356"
                           z3="7.48202"
                           zFract="0.5806666"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.66556"
                           xFract="0.75012735"
                           y3="12.07981"
                           yFract="0.93749311"
                           z3="5.33338"
                           zFract="0.41391437"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.93556"
                           xFract="0.92629811"
                           y3="9.92638"
                           yFract="0.77036914"
                           z3="5.33733"
                           zFract="0.41422093"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.61405"
                           xFract="0.74612975"
                           y3="9.80849"
                           yFract="0.7612199"
                           z3="7.69408"
                           zFract="0.59712421"/>
                     <atom elementType="Cu"
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                           xFract="0.92108672"
                           y3="11.76864"
                           yFract="0.91334374"
                           z3="3.23107"
                           zFract="0.25075774"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.63044"
                           xFract="0.74740175"
                           y3="11.71146"
                           yFract="0.9089061"
                           z3="1.0819"
                           zFract="0.08396438"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.96177"
                           xFract="0.92833223"
                           y3="9.88996"
                           yFract="0.76754265"
                           z3="0.96582"
                           zFract="0.07495562"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68923"
                           xFract="0.75196434"
                           y3="9.53869"
                           yFract="0.74028119"
                           z3="3.16077"
                           zFract="0.24530188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.93279"
                           xFract="0.92608314"
                           y3="7.53045"
                           yFract="0.58442517"
                           z3="11.94693"
                           zFract="0.92718052"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.53711"
                           xFract="0.74015857"
                           y3="7.32961"
                           yFract="0.56883832"
                           z3="9.57129"
                           zFract="0.74281122"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.8425"
                           xFract="0.91907589"
                           y3="5.25368"
                           yFract="0.40772899"
                           z3="9.50255"
                           zFract="0.73747643"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.4054"
                           xFract="0.72993678"
                           y3="5.64942"
                           yFract="0.43844169"
                           z3="11.5122"
                           zFract="0.89344188"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.46811"
                           xFract="0.89002013"
                           y3="7.58779"
                           yFract="0.58887522"
                           z3="7.69638"
                           zFract="0.59730271"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.47351"
                           xFract="0.73522268"
                           y3="7.40858"
                           yFract="0.57496705"
                           z3="5.25105"
                           zFract="0.40752488"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.77329"
                           xFract="0.91370462"
                           y3="5.46235"
                           yFract="0.42392351"
                           z3="5.58912"
                           zFract="0.43376191"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.8239"
                           xFract="0.76241584"
                           y3="5.19967"
                           yFract="0.40353737"
                           z3="7.61962"
                           zFract="0.5913455"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.8787"
                           xFract="0.92188531"
                           y3="7.65538"
                           yFract="0.59412077"
                           z3="3.1379"
                           zFract="0.24352698"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.05721"
                           xFract="0.78052263"
                           y3="7.40724"
                           yFract="0.57486305"
                           z3="0.89594"
                           zFract="0.06953235"/>
                     <atom elementType="Cu"
                           id="a56"
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                           xFract="0.91828972"
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                           y3="9.48565"
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                           z3="7.59783"
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                     <atom elementType="Cu"
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                           xFract="0.59193221"
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                           xFract="0.42629212"
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                           z3="0.97222"
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                           xFract="0.92029123"
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                           yFract="0.26111922"
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                           xFract="0.59260042"
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                           yFract="0.74281588"
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                           xFract="0.58180045"
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                           yFract="0.59298691"
                           z3="11.73617"
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                           xFract="0.39863408"
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                           yFract="0.58777474"
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                           z3="9.37015"
                           zFract="0.72720109"/>
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                           xFract="0.57328838"
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                           yFract="0.58364055"
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                           zFract="0.58673401"/>
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                           xFract="0.58056027"
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                           xFract="0.42297747"
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                           yFract="0.40700336"
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                           xFract="0.597423"
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                           yFract="0.579414"
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                           xFract="0.40922218"
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                           yFract="0.58552798"
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                           xFract="0.58503284"
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                           xFract="0.57248048"
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                           xFract="0.74442858"
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                     <bond atomRefs2="a99 a139" order="S"/>
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                     <bond atomRefs2="a101 a112" order="S"/>
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                     <bond atomRefs2="a102 a147" order="S"/>
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                     <bond atomRefs2="a104 a119" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
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                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.12484"
                           xFract="0.08729688"
                           y3="0.77028"
                           yFract="0.0597801"
                           z3="3.14409"
                           zFract="0.24400737"/>
                     <atom elementType="Cu"
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                           x3="9.72033"
                           xFract="0.75437796"
                           y3="3.31876"
                           yFract="0.25756321"
                           z3="1.08298"
                           zFract="0.0840482"/>
                     <atom elementType="Cu"
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                           x3="11.71663"
                           xFract="0.90930734"
                           y3="1.30979"
                           yFract="0.10165053"
                           z3="0.85156"
                           zFract="0.06608809"/>
                     <atom elementType="Cu"
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                           x3="9.47862"
                           xFract="0.73561926"
                           y3="1.32328"
                           yFract="0.10269747"
                           z3="2.96951"
                           zFract="0.23045852"/>
                     <atom elementType="Cu"
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                           x3="7.31226"
                           xFract="0.56749182"
                           y3="12.05119"
                           yFract="0.93527196"
                           z3="11.98534"
                           zFract="0.93016145"/>
                     <atom elementType="Cu"
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                           x3="5.25126"
                           xFract="0.40754118"
                           y3="11.6512"
                           yFract="0.90422943"
                           z3="9.53205"
                           zFract="0.73976587"/>
                     <atom elementType="Cu"
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                           x3="7.32641"
                           xFract="0.56858998"
                           y3="9.89015"
                           yFract="0.76755739"
                           z3="9.50136"
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                     <atom elementType="Cu"
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                           x3="5.14108"
                           xFract="0.3989903"
                           y3="9.99967"
                           yFract="0.77605705"
                           z3="11.69427"
                           zFract="0.90757202"/>
                     <atom elementType="Cu"
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                           x3="7.23053"
                           xFract="0.5611489"
                           y3="11.9482"
                           yFract="0.92727908"
                           z3="7.49609"
                           zFract="0.58175855"/>
                     <atom elementType="Cu"
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                           x3="5.33853"
                           xFract="0.41431406"
                           y3="11.7716"
                           yFract="0.91357346"
                           z3="5.38948"
                           zFract="0.4182682"/>
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                           x3="7.49768"
                           xFract="0.58188194"
                           y3="9.65504"
                           yFract="0.74931091"
                           z3="5.28906"
                           zFract="0.41047478"/>
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                           xFract="0.44135122"
                           y3="9.47975"
                           yFract="0.73570696"
                           z3="7.6011"
                           zFract="0.58990819"/>
                     <atom elementType="Cu"
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                           x3="7.62979"
                           xFract="0.59213477"
                           y3="11.44034"
                           yFract="0.88786495"
                           z3="3.3261"
                           zFract="0.25813285"/>
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                           xFract="0.42636119"
                           y3="11.87173"
                           yFract="0.92134438"
                           z3="0.96972"
                           zFract="0.07525829"/>
                     <atom elementType="Cu"
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                           x3="11.85766"
                           xFract="0.92025243"
                           y3="3.36647"
                           yFract="0.2612659"
                           z3="3.40923"
                           zFract="0.26458443"/>
                     <atom elementType="Cu"
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                           x3="7.63641"
                           xFract="0.59264854"
                           y3="9.57167"
                           yFract="0.74284071"
                           z3="1.05311"
                           zFract="0.08173004"/>
                     <atom elementType="Cu"
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                           x3="7.49555"
                           xFract="0.58171664"
                           y3="7.6403"
                           yFract="0.59295043"
                           z3="11.73235"
                           zFract="0.91052734"/>
                     <atom elementType="Cu"
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                           x3="5.13515"
                           xFract="0.39853009"
                           y3="7.57265"
                           yFract="0.58770024"
                           z3="9.80978"
                           zFract="0.76132002"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.40036"
                           xFract="0.57432911"
                           y3="5.25167"
                           yFract="0.407573"
                           z3="9.36582"
                           zFract="0.72686505"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41324"
                           xFract="0.42011217"
                           y3="5.4426"
                           yFract="0.42239075"
                           z3="11.53837"
                           zFract="0.89547289"/>
                     <atom elementType="Cu"
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                           x3="7.38513"
                           xFract="0.57314713"
                           y3="7.52076"
                           yFract="0.58367314"
                           z3="7.56067"
                           zFract="0.58677049"/>
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                           x3="7.4813"
                           xFract="0.58061072"
                           y3="5.33498"
                           yFract="0.41403855"
                           z3="5.23789"
                           zFract="0.40650356"/>
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                           xFract="0.42311871"
                           y3="5.2426"
                           yFract="0.4068691"
                           z3="7.2925"
                           zFract="0.56595828"/>
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                           x3="7.70382"
                           xFract="0.59788011"
                           y3="7.4680"
                           yFract="0.57957853"
                           z3="2.9150"
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                           x3="5.26846"
                           xFract="0.40887604"
                           y3="7.54901"
                           yFract="0.58586558"
                           z3="1.18252"
                           zFract="0.09177333"/>
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                           xFract="0.58539915"
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                           yFract="0.40872471"
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                           zFract="0.08473659"/>
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                           xFract="0.42018512"
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                           yFract="0.41088299"
                           z3="3.07432"
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                           id="a28"
                           x3="7.3746"
                           xFract="0.57232992"
                           y3="2.98755"
                           yFract="0.23185857"
                           z3="12.05504"
                           zFract="0.93557075"/>
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                           id="a29"
                           x3="5.69464"
                           xFract="0.44195114"
                           y3="3.41792"
                           yFract="0.26525884"
                           z3="9.45521"
                           zFract="0.73380245"/>
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                           id="a30"
                           x3="5.71373"
                           xFract="0.44343268"
                           y3="9.30293"
                           yFract="0.72198427"
                           z3="3.09396"
                           zFract="0.24011687"/>
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                           id="a31"
                           x3="9.57912"
                           xFract="0.74341889"
                           y3="0.97223"
                           yFract="0.07545308"
                           z3="7.6113"
                           zFract="0.59069979"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.95124"
                           xFract="0.92751501"
                           y3="0.84489"
                           yFract="0.06557045"
                           z3="5.39677"
                           zFract="0.41883396"/>
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                           x3="9.58878"
                           xFract="0.74416859"
                           y3="3.03316"
                           yFract="0.23539829"
                           z3="5.66937"
                           zFract="0.43998997"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.7018"
                           xFract="0.90815641"
                           y3="11.65756"
                           yFract="0.90472302"
                           z3="11.88527"
                           zFract="0.9223952"/>
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                           xFract="0.77208661"
                           y3="11.82489"
                           yFract="0.91770921"
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                           zFract="0.74081902"/>
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                           xFract="0.91683922"
                           y3="9.68428"
                           yFract="0.75158018"
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                           yFract="0.9156099"
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                           xFract="0.7473319"
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                           yFract="0.90863059"
                           z3="1.08224"
                           zFract="0.08399077"/>
                     <atom elementType="Cu"
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                           xFract="0.92860851"
                           y3="9.90019"
                           yFract="0.76833658"
                           z3="0.96586"
                           zFract="0.07495872"/>
                     <atom elementType="Cu"
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                           x3="9.68872"
                           xFract="0.75192476"
                           y3="9.53244"
                           yFract="0.73979614"
                           z3="3.1607"
                           zFract="0.24529645"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.93484"
                           xFract="0.92624224"
                           y3="7.5273"
                           yFract="0.5841807"
                           z3="11.94826"
                           zFract="0.92728374"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.53369"
                           xFract="0.73989315"
                           y3="7.32408"
                           yFract="0.56840915"
                           z3="9.56853"
                           zFract="0.74259702"/>
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                           x3="9.71895"
                           xFract="0.75427086"
                           y3="3.32425"
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                     <atom elementType="Cu"
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                           y3="1.31664"
                           yFract="0.10218215"
                           z3="0.84992"
                           zFract="0.06596082"/>
                     <atom elementType="Cu"
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                           xFract="0.73542679"
                           y3="1.32737"
                           yFract="0.10301488"
                           z3="2.9649"
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                     <atom elementType="Cu"
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                           xFract="0.56748018"
                           y3="12.05946"
                           yFract="0.93591378"
                           z3="11.99172"
                           zFract="0.93065659"/>
                     <atom elementType="Cu"
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                           xFract="0.40738053"
                           y3="11.64845"
                           yFract="0.90401601"
                           z3="9.52976"
                           zFract="0.73958815"/>
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                           xFract="0.56850771"
                           y3="9.89217"
                           yFract="0.76771416"
                           z3="9.49731"
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                           xFract="0.39848275"
                           y3="10.0027"
                           yFract="0.7762922"
                           z3="11.69544"
                           zFract="0.90766282"/>
                     <atom elementType="Cu"
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                           xFract="0.56092926"
                           y3="11.95178"
                           yFract="0.92755692"
                           z3="7.49725"
                           zFract="0.58184857"/>
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                           xFract="0.41417514"
                           y3="11.77314"
                           yFract="0.91369298"
                           z3="5.38809"
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                           xFract="0.58195101"
                           y3="9.6531"
                           yFract="0.74916035"
                           z3="5.28519"
                           zFract="0.41017443"/>
                     <atom elementType="Cu"
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                           xFract="0.4416244"
                           y3="9.47371"
                           yFract="0.73523821"
                           z3="7.60439"
                           zFract="0.59016352"/>
                     <atom elementType="Cu"
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                           xFract="0.59234276"
                           y3="11.43387"
                           yFract="0.88736282"
                           z3="3.32742"
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                     <atom elementType="Cu"
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                           xFract="0.42643026"
                           y3="11.87335"
                           yFract="0.9214701"
                           z3="0.96716"
                           zFract="0.07505961"/>
                     <atom elementType="Cu"
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                           xFract="0.9202113"
                           y3="3.36844"
                           yFract="0.26141879"
                           z3="3.41049"
                           zFract="0.26468221"/>
                     <atom elementType="Cu"
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                           xFract="0.59269821"
                           y3="9.57201"
                           yFract="0.7428671"
                           z3="1.05487"
                           zFract="0.08186663"/>
                     <atom elementType="Cu"
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                           xFract="0.58162584"
                           y3="7.63965"
                           yFract="0.59289999"
                           z3="11.72825"
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                           xFract="0.3984292"
                           y3="7.57162"
                           yFract="0.5876203"
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                     <atom elementType="Cu"
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                           xFract="0.57422278"
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                           yFract="0.40752644"
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                           xFract="0.42031473"
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                           yFract="0.42254131"
                           z3="11.53215"
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                     <atom elementType="Cu"
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                           xFract="0.57300589"
                           y3="7.52121"
                           yFract="0.58370807"
                           z3="7.56114"
                           zFract="0.58680696"/>
                     <atom elementType="Cu"
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                           xFract="0.58065884"
                           y3="5.3333"
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                           z3="5.23477"
                           zFract="0.40626142"/>
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                           xFract="0.42326074"
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                           yFract="0.4067294"
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                           xFract="0.59834809"
                           y3="7.47017"
                           yFract="0.57974694"
                           z3="2.91278"
                           zFract="0.2260558"/>
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                           xFract="0.40851284"
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                           yFract="0.5862249"
                           z3="1.18093"
                           zFract="0.09164993"/>
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                           xFract="0.5857771"
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                           xFract="0.41996937"
                           y3="5.28984"
                           yFract="0.41053531"
                           z3="3.07551"
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                           xFract="0.57217393"
                           y3="2.98435"
                           yFract="0.23161023"
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                           zFract="0.93589515"/>
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                           xFract="0.44229261"
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                           xFract="0.44383546"
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                           yFract="0.72147127"
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                           xFract="0.74322254"
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                           zFract="0.41875946"/>
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                           xFract="0.74389851"
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                           xFract="0.90792203"
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                           yFract="0.904425"
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                           xFract="0.77243274"
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                           yFract="0.91769524"
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                           zFract="0.74066302"/>
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                           yFract="0.75170435"
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                           zFract="0.74180154"/>
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                           xFract="0.74607698"
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               <molecule id="calculation.position.59">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.12684"
                           xFract="0.0874521"
                           y3="0.75905"
                           yFract="0.05890855"
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                     <atom elementType="Cu"
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                           z3="1.07684"
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                           xFract="0.90889136"
                           y3="1.32364"
                           yFract="0.10272541"
                           z3="0.84823"
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                           xFract="0.73523122"
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                           yFract="0.10333618"
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                           xFract="0.5674631"
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                           yFract="0.93656957"
                           z3="11.99816"
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                           yFract="0.90380802"
                           z3="9.52731"
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                           xFract="0.56843786"
                           y3="9.89409"
                           yFract="0.76786317"
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                           xFract="0.3979651"
                           y3="10.00583"
                           yFract="0.77653512"
                           z3="11.69665"
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                           xFract="0.56071351"
                           y3="11.95549"
                           yFract="0.92784485"
                           z3="7.49854"
                           zFract="0.58194869"/>
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                           y3="11.77466"
                           yFract="0.91381094"
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                           xFract="0.5820294"
                           y3="9.65101"
                           yFract="0.74899815"
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                           y3="9.46753"
                           yFract="0.73475859"
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                           y3="11.42724"
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                           y3="11.8750"
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                           z3="0.96454"
                           zFract="0.07485628"/>
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                           xFract="0.92016706"
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                           yFract="0.26157944"
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                           yFract="0.26567638"
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                           yFract="0.72094664"
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                           x3="9.5738"
                           xFract="0.74300602"
                           y3="0.96468"
                           yFract="0.07486714"
                           z3="7.61529"
                           zFract="0.59100945"/>
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                           x3="11.95923"
                           xFract="0.9281351"
                           y3="0.83312"
                           yFract="0.064657"
                           z3="5.39477"
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                           xFract="0.74361835"
                           y3="3.02967"
                           yFract="0.23512744"
                           z3="5.67605"
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                           xFract="0.90767446"
                           y3="11.6497"
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                           xFract="0.74611656"
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                           z3="7.70286"
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                           xFract="0.92206614"
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                           z3="3.24161"
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                           xFract="0.7472442"
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                           z3="1.0824"
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                           z3="0.96618"
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                           yFract="0.73929712"
                           z3="3.16049"
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                           xFract="0.9263928"
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                           yFract="0.58389355"
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                           zFract="0.92735902"/>
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                           xFract="0.91890515"
                           y3="5.25193"
                           yFract="0.40759318"
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                           xFract="0.72861667"
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                           yFract="0.43962987"
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                           xFract="0.88790065"
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                           xFract="0.73368061"
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                           xFract="0.91337944"
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                           yFract="0.42482842"
                           z3="5.6050"
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                           xFract="0.92230207"
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               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.12802"
                           xFract="0.08754368"
                           y3="0.75348"
                           yFract="0.05847628"
                           z3="3.14453"
                           zFract="0.24404152"/>
                     <atom elementType="Cu"
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                           x3="9.71581"
                           xFract="0.75402717"
                           y3="3.3361"
                           yFract="0.25890894"
                           z3="1.07347"
                           zFract="0.08331015"/>
                     <atom elementType="Cu"
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                           x3="11.70859"
                           xFract="0.90868337"
                           y3="1.33077"
                           yFract="0.10327875"
                           z3="0.84651"
                           zFract="0.06569617"/>
                     <atom elementType="Cu"
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                           x3="9.47105"
                           xFract="0.73503177"
                           y3="1.33567"
                           yFract="0.10365903"
                           z3="2.95544"
                           zFract="0.22936657"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.31155"
                           xFract="0.56743672"
                           y3="12.07649"
                           yFract="0.93723545"
                           z3="12.00463"
                           zFract="0.93165852"/>
                     <atom elementType="Cu"
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                           x3="5.24468"
                           xFract="0.40703052"
                           y3="11.64316"
                           yFract="0.90360546"
                           z3="9.5247"
                           zFract="0.73919545"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.32372"
                           xFract="0.56838121"
                           y3="9.89589"
                           yFract="0.76800286"
                           z3="9.48859"
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                     <atom elementType="Cu"
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                           x3="5.12112"
                           xFract="0.39744124"
                           y3="10.00907"
                           yFract="0.77678657"
                           z3="11.69787"
                           zFract="0.90785141"/>
                     <atom elementType="Cu"
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                           x3="7.22222"
                           xFract="0.56050397"
                           y3="11.95931"
                           yFract="0.92814131"
                           z3="7.49995"
                           zFract="0.58205811"/>
                     <atom elementType="Cu"
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                           x3="5.33331"
                           xFract="0.41390894"
                           y3="11.77612"
                           yFract="0.91392425"
                           z3="5.38538"
                           zFract="0.41795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.50071"
                           xFract="0.5821171"
                           y3="9.64876"
                           yFract="0.74882353"
                           z3="5.27671"
                           zFract="0.40951631"/>
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                           x3="5.69779"
                           xFract="0.4421956"
                           y3="9.46126"
                           yFract="0.73427198"
                           z3="7.61096"
                           zFract="0.59067341"/>
                     <atom elementType="Cu"
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                           xFract="0.59277814"
                           y3="11.42044"
                           yFract="0.88632054"
                           z3="3.33004"
                           zFract="0.25843863"/>
                     <atom elementType="Cu"
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                           xFract="0.42656763"
                           y3="11.87666"
                           yFract="0.92172699"
                           z3="0.96186"
                           zFract="0.07464829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.85596"
                           xFract="0.9201205"
                           y3="3.37267"
                           yFract="0.26174707"
                           z3="3.41299"
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                     <atom elementType="Cu"
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                           y3="9.57269"
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                           yFract="0.59275564"
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                           y3="7.56937"
                           yFract="0.58744568"
                           z3="9.82246"
                           zFract="0.76230409"/>
                     <atom elementType="Cu"
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                           y3="5.25006"
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                           z3="9.35229"
                           zFract="0.72581501"/>
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                           xFract="0.42073148"
                           y3="5.44833"
                           yFract="0.42283544"
                           z3="11.51939"
                           zFract="0.89399988"/>
                     <atom elementType="Cu"
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                           y3="7.52222"
                           yFract="0.58378645"
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                           zFract="0.58688069"/>
                     <atom elementType="Cu"
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                           y3="5.33006"
                           yFract="0.41365671"
                           z3="5.22848"
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                           y3="5.23696"
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                           y3="7.47464"
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                           y3="7.56369"
                           yFract="0.58700487"
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                           xFract="0.58656715"
                           y3="5.24652"
                           yFract="0.40717332"
                           z3="1.07767"
                           zFract="0.0836361"/>
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                           xFract="0.41951303"
                           y3="5.2805"
                           yFract="0.40981045"
                           z3="3.07814"
                           zFract="0.23888911"/>
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                           x3="7.3684"
                           xFract="0.57184875"
                           y3="2.97775"
                           yFract="0.23109801"
                           z3="12.06779"
                           zFract="0.93656026"/>
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                           xFract="0.44296858"
                           y3="3.42604"
                           yFract="0.26588902"
                           z3="9.44728"
                           zFract="0.73318702"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.72963"
                           xFract="0.44466665"
                           y3="9.28267"
                           yFract="0.72041192"
                           z3="3.08798"
                           zFract="0.23965277"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.57074"
                           xFract="0.74276854"
                           y3="0.96041"
                           yFract="0.07453575"
                           z3="7.61767"
                           zFract="0.59119416"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.96345"
                           xFract="0.92846261"
                           y3="0.82693"
                           yFract="0.0641766"
                           z3="5.39367"
                           zFract="0.41859338"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.74332887"
                           y3="3.02788"
                           yFract="0.23498852"
                           z3="5.67944"
                           zFract="0.44077149"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.90741447"
                           y3="11.64549"
                           yFract="0.90378629"
                           z3="11.88578"
                           zFract="0.92243478"/>
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                           xFract="0.77315916"
                           y3="11.82425"
                           yFract="0.91765954"
                           z3="9.53953"
                           zFract="0.74034638"/>
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                           y3="9.68919"
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                           z3="9.55956"
                           zFract="0.74190087"/>
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                           y3="9.61605"
                           yFract="0.74628497"
                           z3="11.99834"
                           zFract="0.93117036"/>
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                           y3="11.78822"
                           yFract="0.91486331"
                           z3="7.46547"
                           zFract="0.57938218"/>
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                           xFract="0.75039665"
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                           yFract="0.93903053"
                           z3="5.33099"
                           zFract="0.41372889"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.77543463"/>
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                           z3="11.90609"
                           zFract="0.924011"/>
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                           xFract="0.90752623"
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                           xFract="0.08888164"
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                           xFract="0.2524527"
                           y3="11.72705"
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                           y3="0.87074"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="7.4769"
                           yFract="0.58026924"
                           z3="2.90575"
                           zFract="0.22551022"/>
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                           xFract="0.40733319"
                           y3="7.5691"
                           yFract="0.58742473"
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                           xFract="0.58697537"
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                           yFract="0.40662929"
                           z3="1.07264"
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                           xFract="0.41927633"
                           y3="5.27568"
                           yFract="0.40943638"
                           z3="3.07954"
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                           xFract="0.57167878"
                           y3="2.97436"
                           yFract="0.23083492"
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                           xFract="0.44330152"
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                           yFract="0.266104"
                           z3="9.44465"
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                           xFract="0.44509349"
                           y3="9.27566"
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                           z3="3.0859"
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                           xFract="0.74250855"
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                           yFract="0.07417798"
                           z3="7.62032"
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                     <atom elementType="Cu"
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                           xFract="0.92880098"
                           y3="0.82054"
                           yFract="0.06368069"
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                     <atom elementType="Cu"
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                           xFract="0.74303163"
                           y3="3.02605"
                           yFract="0.23484649"
                           z3="5.68285"
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                           xFract="0.90714207"
                           y3="11.6411"
                           yFract="0.90344558"
                           z3="11.88572"
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                           xFract="0.77353944"
                           y3="11.82397"
                           yFract="0.91763781"
                           z3="9.53746"
                           zFract="0.74018573"/>
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                           xFract="0.91620283"
                           y3="9.69087"
                           yFract="0.75209162"
                           z3="9.5603"
                           zFract="0.7419583"/>
                     <atom elementType="Cu"
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                           xFract="0.74659385"
                           y3="9.61711"
                           yFract="0.74636723"
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                           zFract="0.93121149"/>
                     <atom elementType="Cu"
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                           xFract="0.9269896"
                           y3="11.78453"
                           yFract="0.91457694"
                           z3="7.46148"
                           zFract="0.57907252"/>
                     <atom elementType="Cu"
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                           xFract="0.75046184"
                           y3="12.10365"
                           yFract="0.93934329"
                           z3="5.3305"
                           zFract="0.41369086"/>
                     <atom elementType="Cu"
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                           xFract="0.92649291"
                           y3="9.96107"
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                     <atom elementType="Cu"
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                           xFract="0.74615303"
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                           z3="7.70693"
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                           xFract="0.92257525"
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                           yFract="0.91333365"
                           z3="3.24712"
                           zFract="0.25200335"/>
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                           xFract="0.74713167"
                           y3="11.70084"
                           yFract="0.9080819"
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                     <atom elementType="Cu"
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                           xFract="0.92917893"
                           y3="9.92242"
                           yFract="0.77006181"
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                           xFract="0.75189992"
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                           yFract="0.73879732"
                           z3="3.15999"
                           zFract="0.24524134"/>
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                           xFract="0.92653094"
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                           z3="11.94978"
                           zFract="0.9274017"/>
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                           xFract="0.7393398"
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                           xFract="0.9187639"
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                           z3="9.49429"
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                           xFract="0.88679396"
                           y3="7.59248"
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                           xFract="0.78554699"
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                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a86 a150" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a117" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a99" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a105 a150" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO1O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;;;s7;s11;;;;;;;;s12;;;;;;;;s19;s25;;;;;;;;;;;;;;;;;;;s47;s47;;;;;;s55;s2;;;;;;;;;;;;;;;;s72;;;;;;;;;s74;;;;;s6s8s18;s67;s19s29;s23;;;;;;s4;;;s95;;;;s77;;;;;s18;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s94;s72;s75s103s104s105;s42s43s44s45;s16s55;s34;s38s39s40s41;s11s24s45s51;s1s93s94s95;s60;s19s53s59s89;s100;s58s59s60s61;s28s29s63s64;s85s92;s14;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s74s82;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s4s91;s31s32s33s62;s86s105;s89s90s91s92;s2s3s4s15;s9s35;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.13083"
                           xFract="0.08776176"
                           y3="0.74257"
                           yFract="0.05762957"
                           z3="3.14441"
                           zFract="0.24403221"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.71227"
                           xFract="0.75375243"
                           y3="3.34896"
                           yFract="0.25990698"
                           z3="1.06621"
                           zFract="0.08274671"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.7033"
                           xFract="0.90827282"
                           y3="1.34534"
                           yFract="0.1044095"
                           z3="0.84295"
                           zFract="0.06541989"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.46579"
                           xFract="0.73462355"
                           y3="1.34397"
                           yFract="0.10430318"
                           z3="2.94574"
                           zFract="0.22861377"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.31041"
                           xFract="0.56734824"
                           y3="12.09389"
                           yFract="0.93858583"
                           z3="12.01748"
                           zFract="0.93265578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.23968"
                           xFract="0.40664248"
                           y3="11.6382"
                           yFract="0.90322052"
                           z3="9.51903"
                           zFract="0.73875541"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.32281"
                           xFract="0.56831059"
                           y3="9.89907"
                           yFract="0.76824966"
                           z3="9.47905"
                           zFract="0.73565263"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.10747"
                           xFract="0.39638189"
                           y3="10.01592"
                           yFract="0.77731818"
                           z3="11.70031"
                           zFract="0.90804077"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21707"
                           xFract="0.56010429"
                           y3="11.96727"
                           yFract="0.92875907"
                           z3="7.50317"
                           zFract="0.58230801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.33025"
                           xFract="0.41367146"
                           y3="11.77878"
                           yFract="0.91413069"
                           z3="5.38286"
                           zFract="0.41775443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.50337"
                           xFract="0.58232353"
                           y3="9.64372"
                           yFract="0.74843239"
                           z3="5.26725"
                           zFract="0.40878214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.70566"
                           xFract="0.44280638"
                           y3="9.44852"
                           yFract="0.73328325"
                           z3="7.61733"
                           zFract="0.59116777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.64402"
                           xFract="0.59323914"
                           y3="11.40647"
                           yFract="0.88523636"
                           z3="3.33259"
                           zFract="0.25863653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.49821"
                           xFract="0.42670654"
                           y3="11.87996"
                           yFract="0.9219831"
                           z3="0.9564"
                           zFract="0.07422455"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.85468"
                           xFract="0.92002116"
                           y3="3.3773"
                           yFract="0.2621064"
                           z3="3.41548"
                           zFract="0.26506948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.63998"
                           xFract="0.5929256"
                           y3="9.57329"
                           yFract="0.74296644"
                           z3="1.06229"
                           zFract="0.08244248"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.4886"
                           xFract="0.58117726"
                           y3="7.63509"
                           yFract="0.5925461"
                           z3="11.70882"
                           zFract="0.90870122"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.12894"
                           xFract="0.39804814"
                           y3="7.56699"
                           yFract="0.58726097"
                           z3="9.83127"
                           zFract="0.76298782"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.39379"
                           xFract="0.57381922"
                           y3="5.24939"
                           yFract="0.40739606"
                           z3="9.34293"
                           zFract="0.7250886"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42671"
                           xFract="0.42115755"
                           y3="5.45191"
                           yFract="0.42311328"
                           z3="11.50635"
                           zFract="0.89298787"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.37615"
                           xFract="0.57245021"
                           y3="7.5234"
                           yFract="0.58387803"
                           z3="7.56305"
                           zFract="0.5869552"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48381"
                           xFract="0.58080552"
                           y3="5.32705"
                           yFract="0.41342311"
                           z3="5.22223"
                           zFract="0.40528821"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4610"
                           xFract="0.42381874"
                           y3="5.23276"
                           yFract="0.40610543"
                           z3="7.27086"
                           zFract="0.56427884"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.7350"
                           xFract="0.60029994"
                           y3="7.47914"
                           yFract="0.58044309"
                           z3="2.90325"
                           zFract="0.2253162"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.24317"
                           xFract="0.40691333"
                           y3="7.57473"
                           yFract="0.58786166"
                           z3="1.1729"
                           zFract="0.09102674"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.56866"
                           xFract="0.58739058"
                           y3="5.23237"
                           yFract="0.40607516"
                           z3="1.06749"
                           zFract="0.08284605"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39936"
                           xFract="0.41903497"
                           y3="5.2708"
                           yFract="0.40905765"
                           z3="3.08096"
                           zFract="0.23910796"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.36395"
                           xFract="0.57150339"
                           y3="2.97091"
                           yFract="0.23056717"
                           z3="12.07653"
                           zFract="0.93723855"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.71625"
                           xFract="0.44362825"
                           y3="3.4316"
                           yFract="0.26632053"
                           z3="9.44206"
                           zFract="0.7327819"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.74071"
                           xFract="0.44552655"
                           y3="9.26854"
                           yFract="0.71931532"
                           z3="3.08378"
                           zFract="0.23932682"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.56375"
                           xFract="0.74222605"
                           y3="0.95085"
                           yFract="0.07379382"
                           z3="7.62325"
                           zFract="0.59162721"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.97229"
                           xFract="0.92914867"
                           y3="0.81399"
                           yFract="0.06317235"
                           z3="5.39128"
                           zFract="0.41840789"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.57022"
                           xFract="0.74272818"
                           y3="3.02418"
                           yFract="0.23470137"
                           z3="5.68629"
                           zFract="0.44130311"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.68505"
                           xFract="0.90685647"
                           y3="11.63653"
                           yFract="0.90309091"
                           z3="11.88553"
                           zFract="0.92241537"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.97225"
                           xFract="0.77392903"
                           y3="11.82367"
                           yFract="0.91761453"
                           z3="9.53536"
                           zFract="0.74002275"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.80325"
                           xFract="0.91602977"
                           y3="9.69257"
                           yFract="0.75222355"
                           z3="9.5611"
                           zFract="0.74202039"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.62245"
                           xFract="0.74678166"
                           y3="9.61821"
                           yFract="0.7464526"
                           z3="11.99934"
                           zFract="0.93124797"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.94279"
                           xFract="0.92685922"
                           y3="11.7806"
                           yFract="0.91427194"
                           z3="7.45725"
                           zFract="0.57874424"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.67077"
                           xFract="0.75053169"
                           y3="12.10768"
                           yFract="0.93965605"
                           z3="5.33002"
                           zFract="0.41365361"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.93822"
                           xFract="0.92650455"
                           y3="9.96734"
                           yFract="0.77354797"
                           z3="5.34356"
                           zFract="0.41470443"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.61472"
                           xFract="0.74618175"
                           y3="9.83583"
                           yFract="0.76334171"
                           z3="7.70886"
                           zFract="0.59827126"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.89085"
                           xFract="0.92282825"
                           y3="11.76818"
                           yFract="0.91330804"
                           z3="3.24985"
                           zFract="0.25221522"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.62609"
                           xFract="0.74706415"
                           y3="11.69917"
                           yFract="0.9079523"
                           z3="1.0821"
                           zFract="0.0839799"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.97458"
                           xFract="0.92932639"
                           y3="9.92825"
                           yFract="0.77051427"
                           z3="0.96711"
                           zFract="0.07505573"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68858"
                           xFract="0.75191389"
                           y3="9.51639"
                           yFract="0.73855053"
                           z3="3.15959"
                           zFract="0.2452103"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.93938"
                           xFract="0.92659458"
                           y3="7.51701"
                           yFract="0.58338211"
                           z3="11.94988"
                           zFract="0.92740947"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.52471"
                           xFract="0.73919623"
                           y3="7.31003"
                           yFract="0.56731875"
                           z3="9.56085"
                           zFract="0.74200099"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.8374"
                           xFract="0.91868009"
                           y3="5.25185"
                           yFract="0.40758697"
                           z3="9.49326"
                           zFract="0.73675545"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.37475"
                           xFract="0.72755809"
                           y3="5.67637"
                           yFract="0.44053323"
                           z3="11.47972"
                           zFract="0.89092116"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.41933"
                           xFract="0.8862344"
                           y3="7.59346"
                           yFract="0.58931526"
                           z3="7.71938"
                           zFract="0.5990877"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.43744"
                           xFract="0.73242335"
                           y3="7.39996"
                           yFract="0.57429806"
                           z3="5.22987"
                           zFract="0.40588114"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.76527"
                           xFract="0.9130822"
                           y3="5.48438"
                           yFract="0.42563322"
                           z3="5.61803"
                           zFract="0.43600557"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.82797"
                           xFract="0.76273171"
                           y3="5.15485"
                           yFract="0.40005897"
                           z3="7.65209"
                           zFract="0.59386544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.88885"
                           xFract="0.92267303"
                           y3="7.67108"
                           yFract="0.59533922"
                           z3="3.13381"
                           zFract="0.24320956"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.13321"
                           xFract="0.78642086"
                           y3="7.36946"
                           yFract="0.57193101"
                           z3="0.88864"
                           zFract="0.06896581"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.84576"
                           xFract="0.91932889"
                           y3="5.45698"
                           yFract="0.42350676"
                           z3="0.89773"
                           zFract="0.06967127"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.69948"
                           xFract="0.75275982"
                           y3="5.00396"
                           yFract="0.38834866"
                           z3="3.04478"
                           zFract="0.2363001"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.64667"
                           xFract="0.90387786"
                           y3="3.45414"
                           yFract="0.26806982"
                           z3="11.8953"
                           zFract="0.92317361"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.55424"
                           xFract="0.741488"
                           y3="2.97152"
                           yFract="0.23061451"
                           z3="9.9966"
                           zFract="0.77581879"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.85358"
                           xFract="0.91993579"
                           y3="1.00267"
                           yFract="0.07781548"
                           z3="9.63576"
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                           yFract="0.88468379"
                           z3="3.33384"
                           zFract="0.25873354"/>
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                           xFract="0.42677717"
                           y3="11.88159"
                           yFract="0.9221096"
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                           xFract="0.91996994"
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                           yFract="0.26229731"
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                           zFract="0.26516727"/>
                     <atom elementType="Cu"
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                           xFract="0.59299312"
                           y3="9.57351"
                           yFract="0.74298351"
                           z3="1.06415"
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                     <atom elementType="Cu"
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                           xFract="0.58104145"
                           y3="7.63342"
                           yFract="0.59241649"
                           z3="11.7032"
                           zFract="0.90826506"/>
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                           xFract="0.39795501"
                           y3="7.56579"
                           yFract="0.58716784"
                           z3="9.83572"
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                           xFract="0.57372454"
                           y3="5.24919"
                           yFract="0.40738053"
                           z3="9.33819"
                           zFract="0.72472073"/>
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                           xFract="0.42137098"
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                           yFract="0.42324211"
                           z3="11.4998"
                           zFract="0.89247954"/>
                     <atom elementType="Cu"
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                           xFract="0.57231828"
                           y3="7.52407"
                           yFract="0.58393003"
                           z3="7.56355"
                           zFract="0.586994"/>
                     <atom elementType="Cu"
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                           xFract="0.58082802"
                           y3="5.32567"
                           yFract="0.41331601"
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                           zFract="0.40504996"/>
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                           xFract="0.4239499"
                           y3="5.23052"
                           yFract="0.40593159"
                           z3="7.26657"
                           zFract="0.5639459"/>
                     <atom elementType="Cu"
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                           xFract="0.60079663"
                           y3="7.48135"
                           yFract="0.5806146"
                           z3="2.90066"
                           zFract="0.22511519"/>
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                           id="a25"
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                           xFract="0.40648261"
                           y3="7.58055"
                           yFract="0.58831334"
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                           zFract="0.09084125"/>
                     <atom elementType="Cu"
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                           xFract="0.58781121"
                           y3="5.22513"
                           yFract="0.40551328"
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                           zFract="0.08243783"/>
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                           xFract="0.41879283"
                           y3="5.2659"
                           yFract="0.40867737"
                           z3="3.08239"
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                           xFract="0.57132334"
                           y3="2.9674"
                           yFract="0.23029477"
                           z3="12.08093"
                           zFract="0.93758003"/>
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                           xFract="0.443948"
                           y3="3.43439"
                           yFract="0.26653705"
                           z3="9.43951"
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                     <atom elementType="Cu"
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                           xFract="0.44596426"
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                           yFract="0.71875576"
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                           zFract="0.23915996"/>
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                           xFract="0.74192183"
                           y3="0.94556"
                           yFract="0.07338327"
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                     <atom elementType="Cu"
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                           xFract="0.92950566"
                           y3="0.80727"
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                           zFract="0.41830778"/>
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                           xFract="0.7424193"
                           y3="3.02227"
                           yFract="0.23455313"
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                           xFract="0.90655768"
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                           yFract="0.90272305"
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                           zFract="0.92238899"/>
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                           y3="11.82336"
                           yFract="0.91759047"
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                           zFract="0.73985823"/>
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                           xFract="0.91585282"
                           y3="9.69427"
                           yFract="0.75235548"
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                           y3="9.61932"
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                           zFract="0.93127979"/>
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                           xFract="0.92671177"
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                           yFract="0.91394831"
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                           xFract="0.75060619"
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                           yFract="0.93996571"
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                           xFract="0.74621667"
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                           xFract="0.9230766"
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                           yFract="0.91327234"
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
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                     <bond atomRefs2="a92 a151" order="S"/>
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                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a94 a117" order="S"/>
                     <bond atomRefs2="a95 a99" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
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                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a105 a150" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.13431"
                           xFract="0.08803183"
                           y3="0.73225"
                           yFract="0.05682865"
                           z3="3.14379"
                           zFract="0.24398409"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.70849"
                           xFract="0.75345907"
                           y3="3.36259"
                           yFract="0.26096478"
                           z3="1.05845"
                           zFract="0.08214447"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.69816"
                           xFract="0.90787391"
                           y3="1.36015"
                           yFract="0.10555888"
                           z3="0.83927"
                           zFract="0.06513429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.46035"
                           xFract="0.73420136"
                           y3="1.35208"
                           yFract="0.10493258"
                           z3="2.9360"
                           zFract="0.22785787"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.30847"
                           xFract="0.56719768"
                           y3="12.1113"
                           yFract="0.93993699"
                           z3="12.02988"
                           zFract="0.93361813"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.23426"
                           xFract="0.40622184"
                           y3="11.63368"
                           yFract="0.90286973"
                           z3="9.5128"
                           zFract="0.73827191"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.32269"
                           xFract="0.56830127"
                           y3="9.90163"
                           yFract="0.76844833"
                           z3="9.46877"
                           zFract="0.73485482"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.09382"
                           xFract="0.39532254"
                           y3="10.02327"
                           yFract="0.7778886"
                           z3="11.70264"
                           zFract="0.9082216"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21234"
                           xFract="0.5597372"
                           y3="11.97557"
                           yFract="0.92940322"
                           z3="7.5069"
                           zFract="0.58259749"/>
                     <atom elementType="Cu"
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                           x3="5.32772"
                           xFract="0.41347511"
                           y3="11.78098"
                           yFract="0.91430143"
                           z3="5.38065"
                           zFract="0.41758292"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.50657"
                           xFract="0.58257188"
                           y3="9.6380"
                           yFract="0.74798847"
                           z3="5.25684"
                           zFract="0.40797424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.71401"
                           xFract="0.44345441"
                           y3="9.43573"
                           yFract="0.73229064"
                           z3="7.62331"
                           zFract="0.59163187"/>
                     <atom elementType="Cu"
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                           x3="7.65024"
                           xFract="0.59372186"
                           y3="11.39218"
                           yFract="0.88412734"
                           z3="3.33507"
                           zFract="0.258829"/>
                     <atom elementType="Cu"
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                           x3="5.50004"
                           xFract="0.42684857"
                           y3="11.88319"
                           yFract="0.92223377"
                           z3="0.95087"
                           zFract="0.07379537"/>
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                           id="a15"
                           x3="11.85334"
                           xFract="0.91991716"
                           y3="3.38233"
                           yFract="0.26249677"
                           z3="3.4180"
                           zFract="0.26526505"/>
                     <atom elementType="Cu"
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                           x3="7.64179"
                           xFract="0.59306607"
                           y3="9.57367"
                           yFract="0.74299593"
                           z3="1.06598"
                           zFract="0.08272886"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.48498"
                           xFract="0.58089632"
                           y3="7.63154"
                           yFract="0.59227059"
                           z3="11.69729"
                           zFract="0.90780639"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.12653"
                           xFract="0.3978611"
                           y3="7.56461"
                           yFract="0.58707626"
                           z3="9.84016"
                           zFract="0.76367775"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.39139"
                           xFract="0.57363296"
                           y3="5.24911"
                           yFract="0.40737432"
                           z3="9.33344"
                           zFract="0.72435209"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4322"
                           xFract="0.42158362"
                           y3="5.45513"
                           yFract="0.42336318"
                           z3="11.49327"
                           zFract="0.89197275"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.3728"
                           xFract="0.57219022"
                           y3="7.52479"
                           yFract="0.5839859"
                           z3="7.56407"
                           zFract="0.58703436"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48431"
                           xFract="0.58084432"
                           y3="5.32437"
                           yFract="0.41321512"
                           z3="5.21615"
                           zFract="0.40481636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46431"
                           xFract="0.42407562"
                           y3="5.22817"
                           yFract="0.40574921"
                           z3="7.26236"
                           zFract="0.56361917"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.74779"
                           xFract="0.60129255"
                           y3="7.48351"
                           yFract="0.58078223"
                           z3="2.89797"
                           zFract="0.22490643"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.23198"
                           xFract="0.4060449"
                           y3="7.58655"
                           yFract="0.58877899"
                           z3="1.1680"
                           zFract="0.09064645"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.57953"
                           xFract="0.58823418"
                           y3="5.21782"
                           yFract="0.40494596"
                           z3="1.0569"
                           zFract="0.08202418"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39313"
                           xFract="0.41855147"
                           y3="5.26099"
                           yFract="0.40829631"
                           z3="3.0838"
                           zFract="0.23932837"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.35925"
                           xFract="0.57113863"
                           y3="2.96385"
                           yFract="0.23001926"
                           z3="12.08532"
                           zFract="0.93792073"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.72438"
                           xFract="0.44425921"
                           y3="3.43715"
                           yFract="0.26675125"
                           z3="9.43703"
                           zFract="0.73239153"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.75203"
                           xFract="0.44640507"
                           y3="9.25407"
                           yFract="0.71819233"
                           z3="3.07947"
                           zFract="0.23899233"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.55562"
                           xFract="0.7415951"
                           y3="0.93994"
                           yFract="0.07294711"
                           z3="7.62999"
                           zFract="0.59215029"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.98159"
                           xFract="0.92987042"
                           y3="0.80043"
                           yFract="0.06211998"
                           z3="5.38867"
                           zFract="0.41820533"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.56222"
                           xFract="0.74210731"
                           y3="3.02032"
                           yFract="0.2344018"
                           z3="5.69321"
                           zFract="0.44184016"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.67721"
                           xFract="0.90624802"
                           y3="11.6269"
                           yFract="0.90234355"
                           z3="11.88472"
                           zFract="0.92235251"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.98258"
                           xFract="0.77473072"
                           y3="11.82305"
                           yFract="0.91756641"
                           z3="9.53109"
                           zFract="0.73969137"/>
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                           id="a36"
                           x3="11.79865"
                           xFract="0.91567277"
                           y3="9.69596"
                           yFract="0.75248664"
                           z3="9.56286"
                           zFract="0.74215698"/>
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                           xFract="0.74717824"
                           y3="9.62045"
                           yFract="0.74662644"
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                           yFract="0.91360606"
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                           zFract="0.57803568"/>
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                           yFract="0.94027226"
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                           xFract="0.92331641"
                           y3="11.76711"
                           yFract="0.913225"
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                           xFract="0.74690273"
                           y3="11.69604"
                           yFract="0.90770938"
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                           zFract="0.08392558"/>
                     <atom elementType="Cu"
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                           x3="11.97845"
                           xFract="0.92962673"
                           y3="9.94009"
                           yFract="0.77143315"
                           z3="0.96796"
                           zFract="0.0751217"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68938"
                           xFract="0.75197598"
                           y3="9.51029"
                           yFract="0.73807712"
                           z3="3.15841"
                           zFract="0.24511872"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.94089"
                           xFract="0.92671177"
                           y3="7.51198"
                           yFract="0.58299174"
                           z3="11.9497"
                           zFract="0.9273955"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.52094"
                           xFract="0.73890364"
                           y3="7.30456"
                           yFract="0.56689424"
                           z3="9.5574"
                           zFract="0.74173324"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.83493"
                           xFract="0.91848839"
                           y3="5.25232"
                           yFract="0.40762345"
                           z3="9.4915"
                           zFract="0.73661886"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.36534"
                           xFract="0.7268278"
                           y3="5.68398"
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                           xFract="0.75331007"
                           y3="3.36958"
                           yFract="0.26150726"
                           z3="1.05445"
                           zFract="0.08183404"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.69568"
                           xFract="0.90768144"
                           y3="1.36757"
                           yFract="0.10613474"
                           z3="0.83741"
                           zFract="0.06498994"/>
                     <atom elementType="Cu"
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                           x3="9.45756"
                           xFract="0.73398483"
                           y3="1.35599"
                           yFract="0.10523603"
                           z3="2.93118"
                           zFract="0.2274838"/>
                     <atom elementType="Cu"
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                           xFract="0.56709369"
                           y3="12.11987"
                           yFract="0.94060209"
                           z3="12.0358"
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                     <atom elementType="Cu"
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                           xFract="0.40600143"
                           y3="11.63161"
                           yFract="0.90270908"
                           z3="9.5095"
                           zFract="0.73801581"/>
                     <atom elementType="Cu"
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                           xFract="0.5683199"
                           y3="9.90268"
                           yFract="0.76852982"
                           z3="9.4634"
                           zFract="0.73443806"/>
                     <atom elementType="Cu"
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                           xFract="0.39480023"
                           y3="10.02712"
                           yFract="0.7781874"
                           z3="11.70373"
                           zFract="0.90830619"/>
                     <atom elementType="Cu"
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                           x3="7.21016"
                           xFract="0.55956801"
                           y3="11.97981"
                           yFract="0.92973228"
                           z3="7.50895"
                           zFract="0.58275659"/>
                     <atom elementType="Cu"
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                           xFract="0.41339673"
                           y3="11.78186"
                           yFract="0.91436972"
                           z3="5.3797"
                           zFract="0.41750919"/>
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                           xFract="0.58271158"
                           y3="9.63489"
                           yFract="0.74774711"
                           z3="5.25131"
                           zFract="0.40754506"/>
                     <atom elementType="Cu"
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                           xFract="0.44379123"
                           y3="9.4294"
                           yFract="0.73179938"
                           z3="7.62609"
                           zFract="0.59184762"/>
                     <atom elementType="Cu"
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                           xFract="0.59397021"
                           y3="11.3850"
                           yFract="0.88357011"
                           z3="3.33627"
                           zFract="0.25892213"/>
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                           xFract="0.42692074"
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                           yFract="0.92235406"
                           z3="0.94811"
                           zFract="0.07358117"/>
                     <atom elementType="Cu"
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                           xFract="0.91986439"
                           y3="3.3850"
                           yFract="0.26270398"
                           z3="3.41926"
                           zFract="0.26536284"/>
                     <atom elementType="Cu"
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                           xFract="0.59314523"
                           y3="9.57375"
                           yFract="0.74300214"
                           z3="1.06775"
                           zFract="0.08286623"/>
                     <atom elementType="Cu"
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                           xFract="0.58074265"
                           y3="7.62944"
                           yFract="0.59210761"
                           z3="11.6911"
                           zFract="0.907326"/>
                     <atom elementType="Cu"
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                           xFract="0.39776565"
                           y3="7.56346"
                           yFract="0.58698702"
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                           zFract="0.76401923"/>
                     <atom elementType="Cu"
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                           xFract="0.57354526"
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                           yFract="0.40737588"
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                     <atom elementType="Cu"
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                           xFract="0.42179472"
                           y3="5.45657"
                           yFract="0.42347494"
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                     <atom elementType="Cu"
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                           xFract="0.57206915"
                           y3="7.52557"
                           yFract="0.58404644"
                           z3="7.56461"
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                           xFract="0.58085286"
                           y3="5.32318"
                           yFract="0.41312277"
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                           xFract="0.42419514"
                           y3="5.22572"
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                           xFract="0.60178381"
                           y3="7.48559"
                           yFract="0.58094366"
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                           xFract="0.40560175"
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                           yFract="0.58925395"
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                           xFract="0.58865792"
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                           yFract="0.40437632"
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                           zFract="0.08160664"/>
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                           xFract="0.41831321"
                           y3="5.25613"
                           yFract="0.40791913"
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                           xFract="0.57094927"
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                           yFract="0.22973987"
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                           zFract="0.93825832"/>
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                           xFract="0.4445611"
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                           xFract="0.44684744"
                           y3="9.24677"
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                           zFract="0.59244443"/>
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                           xFract="0.93024061"
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                           xFract="0.9059275"
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                           xFract="0.77513972"
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                           xFract="0.91548961"
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                           xFract="0.91975962"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="0.72283"
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                           yFract="0.91287188"
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                           y3="12.12329"
                           yFract="0.94086751"
                           z3="5.3282"
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                           xFract="0.92650222"
                           y3="9.99289"
                           yFract="0.77553086"
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                           zFract="0.41507927"/>
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                           y3="9.85415"
                           yFract="0.76476349"
                           z3="7.71592"
                           zFract="0.59881917"/>
                     <atom elementType="Cu"
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                           xFract="0.92376576"
                           y3="11.7654"
                           yFract="0.91309229"
                           z3="3.25989"
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                           xFract="0.74670405"
                           y3="11.69329"
                           yFract="0.90749596"
                           z3="1.08024"
                           zFract="0.08383555"/>
                     <atom elementType="Cu"
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                           xFract="0.92993561"
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                           yFract="0.77235203"
                           z3="0.96893"
                           zFract="0.07519698"/>
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                           y3="9.50468"
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                     <atom elementType="Cu"
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                           xFract="0.92681266"
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                           yFract="0.58256722"
                           z3="11.94899"
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                     <atom elementType="Cu"
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                           xFract="0.73860485"
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                           yFract="0.56649145"
                           z3="9.55375"
                           zFract="0.74144997"/>
                     <atom elementType="Cu"
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                           xFract="0.91826876"
                           y3="5.25314"
                           yFract="0.40768709"
                           z3="9.49012"
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                           z3="11.46061"
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                           xFract="0.730702"
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                           z3="5.21802"
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                           xFract="0.91261034"
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                           yFract="0.42685555"
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                           xFract="0.76280699"
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                           xFract="0.78989383"
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                           xFract="0.9040129"
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                           zFract="0.92431833"/>
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                           xFract="0.90749053"
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                           xFract="0.5821039"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
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                           x3="1.1409"
                           xFract="0.08854327"
                           y3="0.71855"
                           yFract="0.05576542"
                           z3="3.14168"
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                     <atom elementType="Cu"
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                           x3="9.70283"
                           xFract="0.75301981"
                           y3="3.38372"
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                           z3="1.04641"
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                     <atom elementType="Cu"
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                           x3="11.69095"
                           xFract="0.90731436"
                           y3="1.38231"
                           yFract="0.10727868"
                           z3="0.83369"
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                     <atom elementType="Cu"
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                           xFract="0.73354014"
                           y3="1.36336"
                           yFract="0.10580801"
                           z3="2.92178"
                           zFract="0.22675428"/>
                     <atom elementType="Cu"
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                           y3="12.13653"
                           yFract="0.94189505"
                           z3="12.04683"
                           zFract="0.93493359"/>
                     <atom elementType="Cu"
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                           xFract="0.40554898"
                           y3="11.62789"
                           yFract="0.90242038"
                           z3="9.50263"
                           zFract="0.73748264"/>
                     <atom elementType="Cu"
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                           xFract="0.56840294"
                           y3="9.90428"
                           yFract="0.768654"
                           z3="9.45235"
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                     <atom elementType="Cu"
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                           xFract="0.39378357"
                           y3="10.03514"
                           yFract="0.77880981"
                           z3="11.70571"
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                     <atom elementType="Cu"
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                           xFract="0.55926457"
                           y3="11.98837"
                           yFract="0.93039661"
                           z3="7.5134"
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                     <atom elementType="Cu"
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                           xFract="0.41328264"
                           y3="11.78314"
                           yFract="0.91446906"
                           z3="5.37814"
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                     <atom elementType="Cu"
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                           x3="7.51235"
                           xFract="0.58302046"
                           y3="9.62825"
                           yFract="0.74723179"
                           z3="5.2397"
                           zFract="0.40664403"/>
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                           xFract="0.44448582"
                           y3="9.41703"
                           yFract="0.73083937"
                           z3="7.63114"
                           zFract="0.59223954"/>
                     <atom elementType="Cu"
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                           xFract="0.59447854"
                           y3="11.37072"
                           yFract="0.88246186"
                           z3="3.33858"
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                     <atom elementType="Cu"
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                           xFract="0.42706509"
                           y3="11.8877"
                           yFract="0.92258378"
                           z3="0.94268"
                           zFract="0.07315976"/>
                     <atom elementType="Cu"
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                           x3="11.85129"
                           xFract="0.91975807"
                           y3="3.3906"
                           yFract="0.26313859"
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                     <atom elementType="Cu"
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                           y3="9.57363"
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                           zFract="0.90631088"/>
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                           y3="7.56133"
                           yFract="0.58682171"
                           z3="9.85316"
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                     <atom elementType="Cu"
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                           z3="9.31929"
                           zFract="0.72325394"/>
                     <atom elementType="Cu"
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                           y3="5.45903"
                           yFract="0.42366585"
                           z3="11.47411"
                           zFract="0.89048578"/>
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                           y3="7.52729"
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                           z3="7.56576"
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                     <atom elementType="Cu"
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                           yFract="0.41295979"
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                           y3="5.22053"
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                           xFract="0.58950152"
                           y3="5.19586"
                           yFract="0.40324168"
                           z3="1.04068"
                           zFract="0.08076537"/>
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                           xFract="0.41785455"
                           y3="5.24664"
                           yFract="0.40718263"
                           z3="3.08763"
                           zFract="0.23962561"/>
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                           xFract="0.57056045"
                           y3="2.95299"
                           yFract="0.22917643"
                           z3="12.09822"
                           zFract="0.93892188"/>
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                           xFract="0.44512997"
                           y3="3.44517"
                           yFract="0.26737367"
                           z3="9.43019"
                           zFract="0.73186069"/>
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                           xFract="0.44772829"
                           y3="9.23215"
                           yFract="0.71649115"
                           z3="3.07301"
                           zFract="0.23849098"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.54144"
                           xFract="0.74049461"
                           y3="0.92129"
                           yFract="0.07149972"
                           z3="7.64217"
                           zFract="0.59309556"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.93099419"
                           y3="0.77937"
                           yFract="0.06048555"
                           z3="5.38448"
                           zFract="0.41788016"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.74116515"
                           y3="3.01426"
                           yFract="0.23393149"
                           z3="5.70355"
                           zFract="0.44264263"/>
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                           xFract="0.90525851"
                           y3="11.61148"
                           yFract="0.90114683"
                           z3="11.88244"
                           zFract="0.92217556"/>
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                           xFract="0.77596159"
                           y3="11.82224"
                           yFract="0.91750355"
                           z3="9.52447"
                           zFract="0.7391776"/>
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                           xFract="0.91511864"
                           y3="9.70085"
                           yFract="0.75286615"
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                           y3="9.62379"
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                           zFract="0.93135817"/>
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                           xFract="0.92595121"
                           y3="11.75754"
                           yFract="0.91248229"
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                           zFract="0.57685603"/>
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                           zFract="0.25316204"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="3.03257"
                           yFract="0.2353525"
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                           zFract="0.92925189"/>
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                           xFract="0.09348536"
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                           xFract="0.25263586"
                           y3="11.71171"
                           yFract="0.9089255"
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                           y3="0.85568"
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                           y3="5.32019"
                           yFract="0.41289072"
                           z3="5.20491"
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                     <atom elementType="Cu"
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                           xFract="0.42450169"
                           y3="5.21779"
                           yFract="0.40494363"
                           z3="7.24671"
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                     <atom elementType="Cu"
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                           xFract="0.60320869"
                           y3="7.49118"
                           yFract="0.58137749"
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                     <atom elementType="Cu"
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                           xFract="0.40426689"
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                           yFract="0.59071221"
                           z3="1.15703"
                           zFract="0.08979509"/>
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                           yFract="0.40268058"
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                           zFract="0.08034551"/>
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                           xFract="0.41763879"
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                           yFract="0.40682874"
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                           xFract="0.57036177"
                           y3="2.94933"
                           yFract="0.22889239"
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                           zFract="0.93924317"/>
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                           xFract="0.44539461"
                           y3="3.4477"
                           yFract="0.26757002"
                           z3="9.42815"
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                           xFract="0.44816368"
                           y3="9.22489"
                           yFract="0.71592772"
                           z3="3.07091"
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                           xFract="0.7400926"
                           y3="0.91455"
                           yFract="0.07097664"
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                           yFract="0.05993376"
                           z3="5.38304"
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                           xFract="0.74085472"
                           y3="3.01217"
                           yFract="0.23376929"
                           z3="5.70695"
                           zFract="0.44290649"/>
                     <atom elementType="Cu"
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                           xFract="0.90491393"
                           y3="11.60617"
                           yFract="0.90073473"
                           z3="11.88141"
                           zFract="0.92209563"/>
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                           xFract="0.77637136"
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                           yFract="0.91748802"
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                           xFract="0.91493161"
                           y3="9.70239"
                           yFract="0.75298566"
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                     <atom elementType="Cu"
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                           xFract="0.74801873"
                           y3="9.62486"
                           yFract="0.74696869"
                           z3="12.00087"
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                           xFract="0.92572149"
                           y3="11.75236"
                           yFract="0.91208028"
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                           xFract="0.92648205"
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                           xFract="0.74646579"
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                           xFract="0.92415535"
                           y3="11.76298"
                           yFract="0.91290448"
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                           xFract="0.74647123"
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                           xFract="0.92689725"
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                     <bond atomRefs2="a72 a118" order="S"/>
                     <bond atomRefs2="a72 a144" order="S"/>
                     <bond atomRefs2="a73 a158" order="S"/>
                     <bond atomRefs2="a73 a144" order="S"/>
                     <bond atomRefs2="a74 a98" order="S"/>
                     <bond atomRefs2="a74 a82" order="S"/>
                     <bond atomRefs2="a74 a144" order="S"/>
                     <bond atomRefs2="a74 a137" order="S"/>
                     <bond atomRefs2="a75 a142" order="S"/>
                     <bond atomRefs2="a75 a119" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a154" order="S"/>
                     <bond atomRefs2="a76 a142" order="S"/>
                     <bond atomRefs2="a77 a103" order="S"/>
                     <bond atomRefs2="a77 a115" order="S"/>
                     <bond atomRefs2="a78 a135" order="S"/>
                     <bond atomRefs2="a78 a115" order="S"/>
                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a82 a137" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a94 a117" order="S"/>
                     <bond atomRefs2="a95 a99" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.14623"
                           xFract="0.08895692"
                           y3="0.71099"
                           yFract="0.0551787"
                           z3="3.13939"
                           zFract="0.24364261"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.69937"
                           xFract="0.75275129"
                           y3="3.39778"
                           yFract="0.26369581"
                           z3="1.03853"
                           zFract="0.08059851"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.68658"
                           xFract="0.90697521"
                           y3="1.39675"
                           yFract="0.10839935"
                           z3="0.83005"
                           zFract="0.06441874"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.44588"
                           xFract="0.73307837"
                           y3="1.36997"
                           yFract="0.106321"
                           z3="2.91287"
                           zFract="0.22606279"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.29888"
                           xFract="0.56645342"
                           y3="12.15227"
                           yFract="0.9431166"
                           z3="12.05656"
                           zFract="0.93568871"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.21968"
                           xFract="0.40509031"
                           y3="11.62473"
                           yFract="0.90217514"
                           z3="9.49553"
                           zFract="0.73693162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.32579"
                           xFract="0.56854186"
                           y3="9.90531"
                           yFract="0.76873393"
                           z3="9.4411"
                           zFract="0.7327074"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.06153"
                           xFract="0.39281657"
                           y3="10.04352"
                           yFract="0.77946017"
                           z3="11.70741"
                           zFract="0.90859179"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20295"
                           xFract="0.55900846"
                           y3="11.99692"
                           yFract="0.93106016"
                           z3="7.51826"
                           zFract="0.58347912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.32455"
                           xFract="0.41322909"
                           y3="11.78376"
                           yFract="0.91451718"
                           z3="5.37706"
                           zFract="0.4173043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.51674"
                           xFract="0.58336116"
                           y3="9.62114"
                           yFract="0.74667999"
                           z3="5.22754"
                           zFract="0.40570031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.73649"
                           xFract="0.44519904"
                           y3="9.40521"
                           yFract="0.72992204"
                           z3="7.63543"
                           zFract="0.59257248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.6667"
                           xFract="0.59499929"
                           y3="11.35678"
                           yFract="0.88138"
                           z3="3.34074"
                           zFract="0.25926904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.5047"
                           xFract="0.42721022"
                           y3="11.89041"
                           yFract="0.9227941"
                           z3="0.93743"
                           zFract="0.07275232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.84996"
                           xFract="0.91965485"
                           y3="3.39653"
                           yFract="0.2635988"
                           z3="3.42442"
                           zFract="0.2657633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64783"
                           xFract="0.59353482"
                           y3="9.57306"
                           yFract="0.74294859"
                           z3="1.07395"
                           zFract="0.0833474"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.47414"
                           xFract="0.58005504"
                           y3="7.61911"
                           yFract="0.59130592"
                           z3="11.66416"
                           zFract="0.90523523"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.12002"
                           xFract="0.39735587"
                           y3="7.55955"
                           yFract="0.58668357"
                           z3="9.86134"
                           zFract="0.7653215"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.38625"
                           xFract="0.57323405"
                           y3="5.25041"
                           yFract="0.40747522"
                           z3="9.31011"
                           zFract="0.72254149"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44527"
                           xFract="0.42259796"
                           y3="5.46086"
                           yFract="0.42380788"
                           z3="11.46199"
                           zFract="0.88954517"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.36592"
                           xFract="0.57165628"
                           y3="7.52922"
                           yFract="0.58432971"
                           z3="7.56701"
                           zFract="0.58726252"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48408"
                           xFract="0.58082647"
                           y3="5.3194"
                           yFract="0.41282941"
                           z3="5.20234"
                           zFract="0.40374459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47088"
                           xFract="0.42458551"
                           y3="5.21496"
                           yFract="0.404724"
                           z3="7.2432"
                           zFract="0.56213219"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.77829"
                           xFract="0.6036596"
                           y3="7.49276"
                           yFract="0.58150011"
                           z3="2.88308"
                           zFract="0.22375084"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.20344"
                           xFract="0.40382996"
                           y3="7.61772"
                           yFract="0.59119804"
                           z3="1.15416"
                           zFract="0.08957236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.60649"
                           xFract="0.5903265"
                           y3="5.1815"
                           yFract="0.40212723"
                           z3="1.02989"
                           zFract="0.07992798"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37875"
                           xFract="0.41743546"
                           y3="5.23768"
                           yFract="0.40648726"
                           z3="3.0896"
                           zFract="0.2397785"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.34663"
                           xFract="0.57015921"
                           y3="2.94567"
                           yFract="0.22860834"
                           z3="12.1064"
                           zFract="0.93955671"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.74224"
                           xFract="0.44564529"
                           y3="3.45013"
                           yFract="0.26775861"
                           z3="9.42627"
                           zFract="0.73155647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.78022"
                           xFract="0.44859285"
                           y3="9.21768"
                           yFract="0.71536816"
                           z3="3.06884"
                           zFract="0.23816735"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.5309"
                           xFract="0.73967662"
                           y3="0.9076"
                           yFract="0.07043726"
                           z3="7.6515"
                           zFract="0.59381965"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.00586"
                           xFract="0.93175398"
                           y3="0.76516"
                           yFract="0.05938274"
                           z3="5.3816"
                           zFract="0.41765664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.54212"
                           xFract="0.74054739"
                           y3="3.01005"
                           yFract="0.23360476"
                           z3="5.71032"
                           zFract="0.44316803"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65551"
                           xFract="0.90456392"
                           y3="11.60082"
                           yFract="0.90031952"
                           z3="11.88026"
                           zFract="0.92200638"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.00894"
                           xFract="0.77677648"
                           y3="11.8219"
                           yFract="0.91747716"
                           z3="9.5199"
                           zFract="0.73882293"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.7867"
                           xFract="0.91474535"
                           y3="9.70388"
                           yFract="0.7531013"
                           z3="9.56798"
                           zFract="0.74255434"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64114"
                           xFract="0.74823216"
                           y3="9.62589"
                           yFract="0.74704863"
                           z3="12.00094"
                           zFract="0.93137214"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.92498"
                           xFract="0.92547702"
                           y3="11.74704"
                           yFract="0.9116674"
                           z3="7.42201"
                           zFract="0.57600933"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.67868"
                           xFract="0.75114557"
                           y3="12.13396"
                           yFract="0.94169559"
                           z3="5.32707"
                           zFract="0.41342467"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.93776"
                           xFract="0.92646885"
                           y3="10.01166"
                           yFract="0.77698757"
                           z3="5.35207"
                           zFract="0.41536487"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.61914"
                           xFract="0.74652478"
                           y3="9.86809"
                           yFract="0.76584535"
                           z3="7.7205"
                           zFract="0.59917462"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.91012"
                           xFract="0.92432376"
                           y3="11.76149"
                           yFract="0.91278884"
                           z3="3.26576"
                           zFract="0.25344997"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.61679"
                           xFract="0.7463424"
                           y3="11.68999"
                           yFract="0.90723985"
                           z3="1.07764"
                           zFract="0.08363377"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.98862"
                           xFract="0.93041601"
                           y3="9.96918"
                           yFract="0.77369077"
                           z3="0.97045"
                           zFract="0.07531494"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69464"
                           xFract="0.7523842"
                           y3="9.4976"
                           yFract="0.73709227"
                           z3="3.15261"
                           zFract="0.2446686"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.94375"
                           xFract="0.92693373"
                           y3="7.49771"
                           yFract="0.58188427"
                           z3="11.94693"
                           zFract="0.92718052"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.51123"
                           xFract="0.73815007"
                           y3="7.29234"
                           yFract="0.56594586"
                           z3="9.54793"
                           zFract="0.74099829"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.82738"
                           xFract="0.91790245"
                           y3="5.25485"
                           yFract="0.4078198"
                           z3="9.48868"
                           zFract="0.7364"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.34137"
                           xFract="0.72496753"
                           y3="5.70148"
                           yFract="0.44248198"
                           z3="11.44698"
                           zFract="0.88838027"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.3696"
                           xFract="0.88237494"
                           y3="7.60171"
                           yFract="0.58995553"
                           z3="7.74809"
                           zFract="0.60131583"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.39922"
                           xFract="0.72945717"
                           y3="7.38698"
                           yFract="0.57329071"
                           z3="5.21035"
                           zFract="0.40436623"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.75402"
                           xFract="0.91220911"
                           y3="5.51295"
                           yFract="0.42785049"
                           z3="5.65072"
                           zFract="0.43854258"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.82925"
                           xFract="0.76283105"
                           y3="5.10293"
                           yFract="0.39602955"
                           z3="7.68943"
                           zFract="0.59676333"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.90327"
                           xFract="0.92379214"
                           y3="7.69045"
                           yFract="0.59684249"
                           z3="3.13316"
                           zFract="0.24315911"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.20989"
                           xFract="0.79237186"
                           y3="7.33279"
                           yFract="0.56908512"
                           z3="0.87354"
                           zFract="0.06779392"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.86162"
                           xFract="0.92055976"
                           y3="5.46791"
                           yFract="0.42435501"
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                           zFract="0.06806711"/>
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                           x3="7.32692"
                           xFract="0.56862956"
                           y3="9.90564"
                           yFract="0.76875954"
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                           xFract="0.39235713"
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                           yFract="0.77979466"
                           z3="11.70815"
                           zFract="0.90864922"/>
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                           xFract="0.55889981"
                           y3="12.00115"
                           yFract="0.93138844"
                           z3="7.52083"
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                           xFract="0.41322599"
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                           yFract="0.91452184"
                           z3="5.3767"
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                           xFract="0.58354121"
                           y3="9.61746"
                           yFract="0.74639439"
                           z3="5.22132"
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                           xFract="0.44555914"
                           y3="9.39956"
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                           xFract="0.59526238"
                           y3="11.3500"
                           yFract="0.88085382"
                           z3="3.34177"
                           zFract="0.25934897"/>
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                           xFract="0.42728162"
                           y3="11.89165"
                           yFract="0.92289034"
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                           xFract="0.9196044"
                           y3="3.39961"
                           yFract="0.26383784"
                           z3="3.42572"
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                           xFract="0.59365124"
                           y3="9.5726"
                           yFract="0.74291289"
                           z3="1.07521"
                           zFract="0.08344518"/>
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                           xFract="0.57987034"
                           y3="7.61611"
                           yFract="0.59107309"
                           z3="11.65701"
                           zFract="0.90468033"/>
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                           xFract="0.39724334"
                           y3="7.55881"
                           yFract="0.58662614"
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                           zFract="0.76562262"/>
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                           xFract="0.57316731"
                           y3="5.25104"
                           yFract="0.40752411"
                           z3="9.30565"
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                           xFract="0.422785"
                           y3="5.46152"
                           yFract="0.4238591"
                           z3="11.4562"
                           zFract="0.88909582"/>
                     <atom elementType="Cu"
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                           xFract="0.57157401"
                           y3="7.53026"
                           yFract="0.58441042"
                           z3="7.56767"
                           zFract="0.58731375"/>
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                           xFract="0.58080552"
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                           yFract="0.41277586"
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                           xFract="0.42465846"
                           y3="5.21204"
                           yFract="0.40449739"
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                           yFract="0.58161109"
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                           xFract="0.40340001"
                           y3="7.62394"
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                           zFract="0.08934884"/>
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                           y3="5.17448"
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                           xFract="0.41724532"
                           y3="5.23347"
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                           z3="3.09036"
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                           xFract="0.56995511"
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                           yFract="0.22832352"
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                           zFract="0.93986171"/>
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                           xFract="0.44588122"
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                           yFract="0.26793866"
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                           zFract="0.73142221"/>
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                           xFract="0.44901582"
                           y3="9.21055"
                           yFract="0.71481481"
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                           zFract="0.23801136"/>
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                           yFract="0.89990199"
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                           zFract="0.92190782"/>
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                           yFract="0.91747017"
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                           y3="11.74159"
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                           xFract="0.75125112"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="0.70487"
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                           z3="9.48833"
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                           y3="9.90586"
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                           yFract="0.78013303"
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                           yFract="0.26408153"
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                           xFract="0.74664662"
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                           yFract="0.76654616"
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                           xFract="0.9246016"
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                           yFract="0.91251256"
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                           yFract="0.90710947"
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                           xFract="0.93074895"
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                           xFract="0.73784351"
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                           xFract="0.91764324"
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                           xFract="0.79392247"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.1556"
                           xFract="0.08968411"
                           y3="0.70238"
                           yFract="0.05451049"
                           z3="3.13459"
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                     <atom elementType="Cu"
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                           x3="9.69515"
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                           y3="3.41809"
                           yFract="0.26527204"
                           z3="1.02754"
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                     <atom elementType="Cu"
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                           x3="11.68076"
                           xFract="0.90652353"
                           y3="1.41757"
                           yFract="0.11001515"
                           z3="0.82487"
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                     <atom elementType="Cu"
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                           xFract="0.73235195"
                           y3="1.37806"
                           yFract="0.10694885"
                           z3="2.90074"
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                     <atom elementType="Cu"
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                           xFract="0.56572934"
                           y3="12.17374"
                           yFract="0.94478285"
                           z3="12.06842"
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                     <atom elementType="Cu"
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                           xFract="0.40441357"
                           y3="11.62107"
                           yFract="0.90189109"
                           z3="9.48473"
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                     <atom elementType="Cu"
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                           x3="7.32957"
                           xFract="0.56883522"
                           y3="9.9060"
                           yFract="0.76878748"
                           z3="9.4244"
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                     <atom elementType="Cu"
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                           xFract="0.39148947"
                           y3="10.05661"
                           yFract="0.78047606"
                           z3="11.7094"
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                     <atom elementType="Cu"
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                           x3="7.19925"
                           xFract="0.55872131"
                           y3="12.00945"
                           yFract="0.93203259"
                           z3="7.52621"
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                     <atom elementType="Cu"
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                           x3="5.3250"
                           xFract="0.41326402"
                           y3="11.78351"
                           yFract="0.91449778"
                           z3="5.37631"
                           zFract="0.4172461"/>
                     <atom elementType="Cu"
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                           x3="7.52386"
                           xFract="0.58391373"
                           y3="9.60993"
                           yFract="0.74581"
                           z3="5.20875"
                           zFract="0.40424206"/>
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                           xFract="0.44628012"
                           y3="9.38884"
                           yFract="0.72865159"
                           z3="7.64032"
                           zFract="0.59295199"/>
                     <atom elementType="Cu"
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                           x3="7.67693"
                           xFract="0.59579323"
                           y3="11.33695"
                           yFract="0.87984103"
                           z3="3.3437"
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                     <atom elementType="Cu"
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                           xFract="0.42742132"
                           y3="11.89393"
                           yFract="0.92306728"
                           z3="0.93003"
                           zFract="0.07217802"/>
                     <atom elementType="Cu"
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                           xFract="0.91950972"
                           y3="3.40596"
                           yFract="0.26433065"
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                     <atom elementType="Cu"
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                           z3="11.64244"
                           zFract="0.90354958"/>
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                           y3="7.55772"
                           yFract="0.58654154"
                           z3="9.87251"
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                           y3="5.25268"
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                           y3="5.46232"
                           yFract="0.42392118"
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                           y3="7.53246"
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                           z3="7.56905"
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                           y3="5.31762"
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                           y3="5.20596"
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                           xFract="0.60491452"
                           y3="7.49651"
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                           y3="7.63606"
                           yFract="0.59262138"
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                           zFract="0.08890415"/>
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                           xFract="0.59150847"
                           y3="5.16086"
                           yFract="0.4005254"
                           z3="1.01405"
                           zFract="0.07869866"/>
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                           xFract="0.41691005"
                           y3="5.22568"
                           yFract="0.40555596"
                           z3="3.0913"
                           zFract="0.23991043"/>
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                           xFract="0.56954145"
                           y3="2.93469"
                           yFract="0.2277562"
                           z3="12.11777"
                           zFract="0.94043912"/>
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                           xFract="0.44630651"
                           y3="3.45672"
                           yFract="0.26827005"
                           z3="9.42162"
                           zFract="0.73119559"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.44983769"
                           y3="9.19655"
                           yFract="0.7137283"
                           z3="3.06298"
                           zFract="0.23771257"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.51398"
                           xFract="0.73836349"
                           y3="0.88573"
                           yFract="0.06873997"
                           z3="7.66686"
                           zFract="0.59501171"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.02042"
                           xFract="0.93288395"
                           y3="0.74404"
                           yFract="0.05774365"
                           z3="5.37731"
                           zFract="0.4173237"/>
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                           id="a33"
                           x3="9.53071"
                           xFract="0.73966188"
                           y3="3.00356"
                           yFract="0.23310108"
                           z3="5.72015"
                           zFract="0.44393092"/>
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                           id="a34"
                           x3="11.64178"
                           xFract="0.90349836"
                           y3="11.58473"
                           yFract="0.89907081"
                           z3="11.87616"
                           zFract="0.92168818"/>
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                           id="a35"
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                           xFract="0.77795457"
                           y3="11.82185"
                           yFract="0.91747328"
                           z3="9.51283"
                           zFract="0.73827424"/>
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                           y3="9.70795"
                           yFract="0.75341717"
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                           y3="9.62867"
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                           xFract="0.92467145"
                           y3="11.73045"
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                           z3="7.40494"
                           zFract="0.57468455"/>
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                           zFract="0.08336835"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.23521668"/>
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                           y3="7.44225"
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                           xFract="0.25253186"
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                           yFract="0.90776526"
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                           y3="0.84688"
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                           xFract="0.42331041"
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                     <atom elementType="Cu"
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                           xFract="0.57138543"
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                           yFract="0.58467041"
                           z3="7.56977"
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                           xFract="0.58071472"
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                           xFract="0.42481523"
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                           yFract="0.40378184"
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                           zFract="0.56119158"/>
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                           xFract="0.60529636"
                           y3="7.49739"
                           yFract="0.58185944"
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                           xFract="0.5918841"
                           y3="5.15428"
                           yFract="0.40001473"
                           z3="1.0089"
                           zFract="0.07829898"/>
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                           xFract="0.41676803"
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                           xFract="0.56933191"
                           y3="2.93104"
                           yFract="0.22747293"
                           z3="12.12128"
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                           xFract="0.44649588"
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                           yFract="0.26841905"
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                           xFract="0.45023504"
                           y3="9.1897"
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                           xFract="0.73791103"
                           y3="0.87819"
                           yFract="0.0681548"
                           z3="7.67224"
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                           xFract="0.93325414"
                           y3="0.73712"
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                           xFract="0.73938016"
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                           xFract="0.90314369"
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                           yFract="0.89865948"
                           z3="11.87462"
                           zFract="0.92156867"/>
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                           yFract="0.91748259"
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                           xFract="0.92438197"
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                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a88 a132" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
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                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
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                     <bond atomRefs2="a93 a125" order="S"/>
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                     <bond atomRefs2="a94 a117" order="S"/>
                     <bond atomRefs2="a95 a99" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
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                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.16268"
                           xFract="0.09023358"
                           y3="0.69855"
                           yFract="0.05421325"
                           z3="3.13053"
                           zFract="0.242955"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.69317"
                           xFract="0.75227012"
                           y3="3.43079"
                           yFract="0.26625766"
                           z3="1.02103"
                           zFract="0.07924037"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.67741"
                           xFract="0.90626354"
                           y3="1.43077"
                           yFract="0.11103958"
                           z3="0.82169"
                           zFract="0.06376994"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.42996"
                           xFract="0.73184284"
                           y3="1.38208"
                           yFract="0.10726083"
                           z3="2.89362"
                           zFract="0.22456883"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2820"
                           xFract="0.56514339"
                           y3="12.18655"
                           yFract="0.94577701"
                           z3="12.07449"
                           zFract="0.93708023"/>
                     <atom elementType="Cu"
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                           x3="5.20542"
                           xFract="0.40398362"
                           y3="11.61929"
                           yFract="0.90175295"
                           z3="9.47763"
                           zFract="0.73554243"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.33264"
                           xFract="0.56907348"
                           y3="9.90608"
                           yFract="0.76879369"
                           z3="9.41375"
                           zFract="0.73058481"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.03422"
                           xFract="0.39069708"
                           y3="10.06557"
                           yFract="0.78117143"
                           z3="11.71037"
                           zFract="0.90882151"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19762"
                           xFract="0.55859481"
                           y3="12.01746"
                           yFract="0.93265423"
                           z3="7.53188"
                           zFract="0.58453615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.32623"
                           xFract="0.41335947"
                           y3="11.78267"
                           yFract="0.91443259"
                           z3="5.37634"
                           zFract="0.41724842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.52877"
                           xFract="0.58429478"
                           y3="9.60233"
                           yFract="0.74522018"
                           z3="5.19617"
                           zFract="0.40326574"/>
                     <atom elementType="Cu"
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                           x3="5.75959"
                           xFract="0.44699179"
                           y3="9.37896"
                           yFract="0.72788482"
                           z3="7.64254"
                           zFract="0.59312428"/>
                     <atom elementType="Cu"
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                           x3="7.68382"
                           xFract="0.59632795"
                           y3="11.32465"
                           yFract="0.87888645"
                           z3="3.34545"
                           zFract="0.25963457"/>
                     <atom elementType="Cu"
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                           x3="5.50913"
                           xFract="0.42755403"
                           y3="11.89592"
                           yFract="0.92322172"
                           z3="0.92547"
                           zFract="0.07182412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.84695"
                           xFract="0.91942125"
                           y3="3.41254"
                           yFract="0.26484131"
                           z3="3.4310"
                           zFract="0.26627396"/>
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                           xFract="0.59419061"
                           y3="9.56956"
                           yFract="0.74267696"
                           z3="1.0789"
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                     <atom elementType="Cu"
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                           x3="7.46211"
                           xFract="0.57912142"
                           y3="7.60295"
                           yFract="0.59005177"
                           z3="11.62767"
                           zFract="0.90240331"/>
                     <atom elementType="Cu"
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                           x3="5.11215"
                           xFract="0.3967451"
                           y3="7.55714"
                           yFract="0.58649653"
                           z3="9.87911"
                           zFract="0.7667006"/>
                     <atom elementType="Cu"
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                           x3="7.38264"
                           xFract="0.57295389"
                           y3="5.2548"
                           yFract="0.40781592"
                           z3="9.28877"
                           zFract="0.72088533"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45654"
                           xFract="0.42347261"
                           y3="5.4624"
                           yFract="0.42392739"
                           z3="11.43502"
                           zFract="0.88745207"/>
                     <atom elementType="Cu"
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                           xFract="0.57134119"
                           y3="7.53479"
                           yFract="0.58476199"
                           z3="7.57049"
                           zFract="0.5875326"/>
                     <atom elementType="Cu"
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                           x3="7.48214"
                           xFract="0.58067591"
                           y3="5.31689"
                           yFract="0.41263461"
                           z3="5.19122"
                           zFract="0.40288158"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47425"
                           xFract="0.42484705"
                           y3="5.19962"
                           yFract="0.40353349"
                           z3="7.22855"
                           zFract="0.56099523"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.80406"
                           xFract="0.60565956"
                           y3="7.49807"
                           yFract="0.58191221"
                           z3="2.86573"
                           zFract="0.22240434"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.1773"
                           xFract="0.40180128"
                           y3="7.64762"
                           yFract="0.59351853"
                           z3="1.13999"
                           zFract="0.08847265"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.63129"
                           xFract="0.59225118"
                           y3="5.14786"
                           yFract="0.39951649"
                           z3="1.00382"
                           zFract="0.07790473"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36855"
                           xFract="0.41664386"
                           y3="5.21881"
                           yFract="0.40502279"
                           z3="3.09143"
                           zFract="0.23992052"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.33325"
                           xFract="0.56912082"
                           y3="2.92741"
                           yFract="0.22719121"
                           z3="12.12463"
                           zFract="0.94097151"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.75543"
                           xFract="0.44666894"
                           y3="3.46042"
                           yFract="0.2685572"
                           z3="9.41945"
                           zFract="0.73102718"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.80638"
                           xFract="0.45062308"
                           y3="9.18296"
                           yFract="0.7126736"
                           z3="3.05941"
                           zFract="0.2374355"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.50227"
                           xFract="0.7374547"
                           y3="0.87056"
                           yFract="0.06756265"
                           z3="7.67771"
                           zFract="0.59585376"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.0299"
                           xFract="0.93361968"
                           y3="0.73028"
                           yFract="0.05667576"
                           z3="5.37455"
                           zFract="0.41710951"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.52356"
                           xFract="0.73910698"
                           y3="2.99912"
                           yFract="0.2327565"
                           z3="5.72643"
                           zFract="0.4444183"/>
                     <atom elementType="Cu"
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                           x3="11.63266"
                           xFract="0.90279057"
                           y3="11.5742"
                           yFract="0.89825359"
                           z3="11.87301"
                           zFract="0.92144372"/>
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                           y3="11.82217"
                           yFract="0.91749811"
                           z3="9.50797"
                           zFract="0.73789706"/>
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                           xFract="0.91382647"
                           y3="9.71031"
                           yFract="0.75360032"
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                           zFract="0.74299127"/>
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                           zFract="0.57378507"/>
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                           zFract="0.08317045"/>
                     <atom elementType="Cu"
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                           xFract="0.93127048"
                           y3="9.99499"
                           yFract="0.77569384"
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                           zFract="0.07548568"/>
                     <atom elementType="Cu"
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                           xFract="0.75320685"
                           y3="9.49021"
                           yFract="0.73651874"
                           z3="3.14219"
                           zFract="0.24385992"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.94542"
                           xFract="0.92706333"
                           y3="7.48222"
                           yFract="0.58068212"
                           z3="11.94098"
                           zFract="0.92671875"/>
                     <atom elementType="Cu"
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                           x3="9.50134"
                           xFract="0.73738252"
                           y3="7.28324"
                           yFract="0.56523963"
                           z3="9.53746"
                           zFract="0.74018573"/>
                     <atom elementType="Cu"
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                           x3="11.81895"
                           xFract="0.91724821"
                           y3="5.25823"
                           yFract="0.40808211"
                           z3="9.4876"
                           zFract="0.73631618"/>
                     <atom elementType="Cu"
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                           x3="9.31781"
                           xFract="0.72313908"
                           y3="5.71539"
                           yFract="0.44356151"
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                           zFract="0.88682267"/>
                     <atom elementType="Cu"
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                           x3="11.33761"
                           xFract="0.87989225"
                           y3="7.60833"
                           yFract="0.5904693"
                           z3="7.76936"
                           zFract="0.60296656"/>
                     <atom elementType="Cu"
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                           x3="9.37548"
                           xFract="0.72761475"
                           y3="7.37375"
                           yFract="0.57226395"
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                           zFract="0.40367008"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.74475"
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                           x3="1.16645"
                           xFract="0.09052616"
                           y3="0.69721"
                           yFract="0.05410926"
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                     <atom elementType="Cu"
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                           xFract="0.75221657"
                           y3="3.43684"
                           yFract="0.26672719"
                           z3="1.01808"
                           zFract="0.07901142"/>
                     <atom elementType="Cu"
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                           x3="11.67589"
                           xFract="0.90614558"
                           y3="1.43716"
                           yFract="0.1115355"
                           z3="0.82019"
                           zFract="0.06365352"/>
                     <atom elementType="Cu"
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                           x3="9.42658"
                           xFract="0.73158053"
                           y3="1.38366"
                           yFract="0.10738345"
                           z3="2.89037"
                           zFract="0.2243166"/>
                     <atom elementType="Cu"
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                           xFract="0.56482442"
                           y3="12.19253"
                           yFract="0.94624111"
                           z3="12.0770"
                           zFract="0.93727503"/>
                     <atom elementType="Cu"
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                           xFract="0.40377873"
                           y3="11.61859"
                           yFract="0.90169862"
                           z3="9.47415"
                           zFract="0.73527235"/>
                     <atom elementType="Cu"
                           id="a7"
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                           xFract="0.56920153"
                           y3="9.90607"
                           yFract="0.76879292"
                           z3="9.40864"
                           zFract="0.73018824"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.02948"
                           xFract="0.39032922"
                           y3="10.0701"
                           yFract="0.781523"
                           z3="11.71077"
                           zFract="0.90885255"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19704"
                           xFract="0.55854979"
                           y3="12.02133"
                           yFract="0.93295458"
                           z3="7.53481"
                           zFract="0.58476354"/>
                     <atom elementType="Cu"
                           id="a10"
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                           xFract="0.41342622"
                           y3="11.78208"
                           yFract="0.9143868"
                           z3="5.37649"
                           zFract="0.41726007"/>
                     <atom elementType="Cu"
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                           x3="7.53123"
                           xFract="0.5844857"
                           y3="9.59855"
                           yFract="0.74492682"
                           z3="5.18994"
                           zFract="0.40278224"/>
                     <atom elementType="Cu"
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                           x3="5.7641"
                           xFract="0.44734181"
                           y3="9.37434"
                           yFract="0.72752627"
                           z3="7.64335"
                           zFract="0.59318714"/>
                     <atom elementType="Cu"
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                           xFract="0.59659569"
                           y3="11.31881"
                           yFract="0.87843322"
                           z3="3.34627"
                           zFract="0.25969821"/>
                     <atom elementType="Cu"
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                           xFract="0.42761766"
                           y3="11.89681"
                           yFract="0.92329079"
                           z3="0.9233"
                           zFract="0.07165571"/>
                     <atom elementType="Cu"
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                           xFract="0.91938011"
                           y3="3.41592"
                           yFract="0.26510363"
                           z3="3.43233"
                           zFract="0.26637718"/>
                     <atom elementType="Cu"
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                           xFract="0.5943404"
                           y3="9.56853"
                           yFract="0.74259702"
                           z3="1.0795"
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                     <atom elementType="Cu"
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                           xFract="0.57893749"
                           y3="7.59945"
                           yFract="0.58978014"
                           z3="11.62026"
                           zFract="0.90182823"/>
                     <atom elementType="Cu"
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                           xFract="0.39660851"
                           y3="7.55705"
                           yFract="0.58648955"
                           z3="9.88214"
                           zFract="0.76693575"/>
                     <atom elementType="Cu"
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                           xFract="0.57291431"
                           y3="5.25603"
                           yFract="0.40791137"
                           z3="9.28482"
                           zFract="0.72057878"/>
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                           xFract="0.4236286"
                           y3="5.46218"
                           yFract="0.42391032"
                           z3="11.43025"
                           zFract="0.88708188"/>
                     <atom elementType="Cu"
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                           xFract="0.57130627"
                           y3="7.53598"
                           yFract="0.58485434"
                           z3="7.57122"
                           zFract="0.58758926"/>
                     <atom elementType="Cu"
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                           xFract="0.58063478"
                           y3="5.31665"
                           yFract="0.41261599"
                           z3="5.18933"
                           zFract="0.4027349"/>
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                           xFract="0.424868"
                           y3="5.19636"
                           yFract="0.40328049"
                           z3="7.22623"
                           zFract="0.56081518"/>
                     <atom elementType="Cu"
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                           xFract="0.60600259"
                           y3="7.49856"
                           yFract="0.58195024"
                           z3="2.86196"
                           zFract="0.22211175"/>
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                           xFract="0.40143962"
                           y3="7.65312"
                           yFract="0.59394537"
                           z3="1.1373"
                           zFract="0.08826388"/>
                     <atom elementType="Cu"
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                           xFract="0.59260741"
                           y3="5.14161"
                           yFract="0.39903144"
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                           xFract="0.41653753"
                           y3="5.21575"
                           yFract="0.40478531"
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                           zFract="0.23990112"/>
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                           xFract="0.56890817"
                           y3="2.92379"
                           yFract="0.22691027"
                           z3="12.12783"
                           zFract="0.94121986"/>
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                           xFract="0.44682649"
                           y3="3.46205"
                           yFract="0.2686837"
                           z3="9.41866"
                           zFract="0.73096587"/>
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                           xFract="0.45100026"
                           y3="9.17632"
                           yFract="0.71215828"
                           z3="3.05774"
                           zFract="0.2373059"/>
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                           xFract="0.73699603"
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                           zFract="0.59628293"/>
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                           xFract="0.93397978"
                           y3="0.72352"
                           yFract="0.05615113"
                           z3="5.37322"
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                           xFract="0.73884233"
                           y3="2.99687"
                           yFract="0.23258188"
                           z3="5.7295"
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                           xFract="0.90244211"
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                           yFract="0.89785391"
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                           zFract="0.92131489"/>
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                           xFract="0.77905428"
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                           yFract="0.91751984"
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                           xFract="0.91364719"
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                           z3="9.57477"
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                           xFract="0.7494638"
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                           xFract="0.9237805"
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                           yFract="0.90905821"
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                           xFract="0.75184017"
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                           xFract="0.92639513"
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                           yFract="0.76785153"
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                           xFract="0.92490349"
                           y3="11.74861"
                           yFract="0.91178925"
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                           xFract="0.93144975"
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                           yFract="0.73645743"
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                           xFract="0.91711628"
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                           xFract="0.90458255"
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                           xFract="0.73495261"
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                           xFract="0.91857221"
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                           xFract="0.77110021"
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                           xFract="0.90747035"
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                           y3="2.99459"
                           yFract="0.23240494"
                           z3="5.7325"
                           zFract="0.44488938"/>
                     <atom elementType="Cu"
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                           x3="11.62374"
                           xFract="0.90209831"
                           y3="11.56399"
                           yFract="0.89746121"
                           z3="11.86965"
                           zFract="0.92118295"/>
                     <atom elementType="Cu"
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                           yFract="0.91754701"
                           z3="9.5030"
                           zFract="0.73751135"/>
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                           xFract="0.91346869"
                           y3="9.71237"
                           yFract="0.75376019"
                           z3="9.57593"
                           zFract="0.74317132"/>
                     <atom elementType="Cu"
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                           xFract="0.74965394"
                           y3="9.6313"
                           yFract="0.74746849"
                           z3="12.00087"
                           zFract="0.93136671"/>
                     <atom elementType="Cu"
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                           xFract="0.92347007"
                           y3="11.70774"
                           yFract="0.9086174"
                           z3="7.38178"
                           zFract="0.57288715"/>
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                           xFract="0.75196977"
                           y3="12.15343"
                           yFract="0.94320663"
                           z3="5.32569"
                           zFract="0.41331757"/>
                     <atom elementType="Cu"
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                           xFract="0.92638814"
                           y3="10.05022"
                           yFract="0.77998015"
                           z3="5.35917"
                           zFract="0.41591589"/>
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                           xFract="0.74693765"
                           y3="9.89782"
                           yFract="0.76815265"
                           z3="7.72932"
                           zFract="0.59985912"/>
                     <atom elementType="Cu"
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                           xFract="0.92492833"
                           y3="11.74585"
                           yFract="0.91157505"
                           z3="3.27162"
                           zFract="0.25390476"/>
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                           xFract="0.7453428"
                           y3="11.6853"
                           yFract="0.90687587"
                           z3="1.0691"
                           zFract="0.082971"/>
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                           xFract="0.93163291"
                           y3="10.00396"
                           yFract="0.77638999"
                           z3="0.97333"
                           zFract="0.07553845"/>
                     <atom elementType="Cu"
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                           xFract="0.75364766"
                           y3="9.48884"
                           yFract="0.73641242"
                           z3="3.13679"
                           zFract="0.24344083"/>
                     <atom elementType="Cu"
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                           xFract="0.92709593"
                           y3="7.47594"
                           yFract="0.58019474"
                           z3="11.93777"
                           zFract="0.92646963"/>
                     <atom elementType="Cu"
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                           x3="9.49737"
                           xFract="0.73707442"
                           y3="7.28061"
                           yFract="0.56503552"
                           z3="9.53305"
                           zFract="0.73984348"/>
                     <atom elementType="Cu"
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                           xFract="0.91698512"
                           y3="5.25958"
                           yFract="0.40818688"
                           z3="9.48749"
                           zFract="0.73630765"/>
                     <atom elementType="Cu"
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                           xFract="0.72242663"
                           y3="5.71975"
                           yFract="0.44389988"
                           z3="11.42001"
                           zFract="0.88628717"/>
                     <atom elementType="Cu"
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                           xFract="0.87898734"
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                           yFract="0.5906703"
                           z3="7.7776"
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                           xFract="0.72698224"
                           y3="7.36738"
                           yFract="0.57176959"
                           z3="5.19938"
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                     <atom elementType="Cu"
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                           xFract="0.91119943"
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                           yFract="0.43025557"
                           z3="5.68247"
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                     <atom elementType="Cu"
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                           xFract="0.76285511"
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                           yFract="0.39224149"
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                           xFract="0.92524575"
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                           xFract="0.75341484"
                           y3="4.91506"
                           yFract="0.38144928"
                           z3="3.02253"
                           zFract="0.23457331"/>
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                           xFract="0.90464618"
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                           yFract="0.2761077"
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                           zFract="0.92722864"/>
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                           xFract="0.73447376"
                           y3="2.95058"
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                           xFract="0.91842631"
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                           xFract="0.77093025"
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                           zFract="0.93099652"/>
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                           xFract="0.90746802"
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                           z3="9.7406"
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                           xFract="0.37753395"
                           y3="0.69595"
                           yFract="0.05401147"
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                           xFract="0.07968739"
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                           xFract="0.09279543"
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                           zFract="0.1063955"/>
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                           xFract="0.25102083"
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                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a105" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.17438"
                           xFract="0.0911416"
                           y3="0.69561"
                           yFract="0.05398509"
                           z3="3.12332"
                           zFract="0.24239545"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.69171"
                           xFract="0.75215681"
                           y3="3.4483"
                           yFract="0.26761658"
                           z3="1.01279"
                           zFract="0.07860088"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.67316"
                           xFract="0.90593371"
                           y3="1.44949"
                           yFract="0.11249241"
                           z3="0.8174"
                           zFract="0.063437"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.41964"
                           xFract="0.73104193"
                           y3="1.38595"
                           yFract="0.10756118"
                           z3="2.88446"
                           zFract="0.22385794"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.26912"
                           xFract="0.5641438"
                           y3="12.20369"
                           yFract="0.94710722"
                           z3="12.08105"
                           zFract="0.93758934"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.19776"
                           xFract="0.40338914"
                           y3="11.61754"
                           yFract="0.90161713"
                           z3="9.46736"
                           zFract="0.73474539"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.33776"
                           xFract="0.56947083"
                           y3="9.9060"
                           yFract="0.76878748"
                           z3="9.39895"
                           zFract="0.72943621"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.02075"
                           xFract="0.3896517"
                           y3="10.07926"
                           yFract="0.78223389"
                           z3="11.71142"
                           zFract="0.908903"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19636"
                           xFract="0.55849702"
                           y3="12.02877"
                           yFract="0.93353198"
                           z3="7.54082"
                           zFract="0.58522996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.32929"
                           xFract="0.41359696"
                           y3="11.78062"
                           yFract="0.91427349"
                           z3="5.37702"
                           zFract="0.4173012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.53605"
                           xFract="0.58485977"
                           y3="9.5911"
                           yFract="0.74434864"
                           z3="5.17769"
                           zFract="0.40183154"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.77289"
                           xFract="0.44802398"
                           y3="9.36573"
                           yFract="0.72685806"
                           z3="7.64439"
                           zFract="0.59326785"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.69419"
                           xFract="0.59713274"
                           y3="11.30778"
                           yFract="0.8775772"
                           z3="3.34775"
                           zFract="0.25981307"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.51147"
                           xFract="0.42773563"
                           y3="11.8984"
                           yFract="0.92341419"
                           z3="0.9192"
                           zFract="0.07133752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.84544"
                           xFract="0.91930406"
                           y3="3.42282"
                           yFract="0.26563912"
                           z3="3.43501"
                           zFract="0.26658517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.66226"
                           xFract="0.59465471"
                           y3="9.56623"
                           yFract="0.74241852"
                           z3="1.08036"
                           zFract="0.08384487"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.45517"
                           xFract="0.57858282"
                           y3="7.5923"
                           yFract="0.58922524"
                           z3="11.60553"
                           zFract="0.90068506"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.10667"
                           xFract="0.3963198"
                           y3="7.55726"
                           yFract="0.58650584"
                           z3="9.88769"
                           zFract="0.76736648"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.38133"
                           xFract="0.57285222"
                           y3="5.25881"
                           yFract="0.40812713"
                           z3="9.27721"
                           zFract="0.71998818"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46236"
                           xFract="0.42392429"
                           y3="5.46124"
                           yFract="0.42383737"
                           z3="11.42134"
                           zFract="0.88639039"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.36083"
                           xFract="0.57126125"
                           y3="7.5384"
                           yFract="0.58504215"
                           z3="7.57268"
                           zFract="0.58770256"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48042"
                           xFract="0.58054242"
                           y3="5.3164"
                           yFract="0.41259659"
                           z3="5.18586"
                           zFract="0.4024656"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47471"
                           xFract="0.42488275"
                           y3="5.18971"
                           yFract="0.40276439"
                           z3="7.22216"
                           zFract="0.56049931"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.81656"
                           xFract="0.60662967"
                           y3="7.49893"
                           yFract="0.58197895"
                           z3="2.85413"
                           zFract="0.22150408"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.16402"
                           xFract="0.40077064"
                           y3="7.66349"
                           yFract="0.59475017"
                           z3="1.13217"
                           zFract="0.08786575"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.64469"
                           xFract="0.59329113"
                           y3="5.12963"
                           yFract="0.39810169"
                           z3="0.98902"
                           zFract="0.07675613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36516"
                           xFract="0.41638076"
                           y3="5.21036"
                           yFract="0.404367"
                           z3="3.09004"
                           zFract="0.23981265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.32499"
                           xFract="0.56847977"
                           y3="2.91658"
                           yFract="0.22635072"
                           z3="12.13376"
                           zFract="0.94168007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.76093"
                           xFract="0.44709579"
                           y3="3.46482"
                           yFract="0.26889867"
                           z3="9.41771"
                           zFract="0.73089214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.82059"
                           xFract="0.4517259"
                           y3="9.16339"
                           yFract="0.71115481"
                           z3="3.05463"
                           zFract="0.23706454"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.48455"
                           xFract="0.73607948"
                           y3="0.84736"
                           yFract="0.06576214"
                           z3="7.69441"
                           zFract="0.59714982"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.04359"
                           xFract="0.93468214"
                           y3="0.7103"
                           yFract="0.05512515"
                           z3="5.37068"
                           zFract="0.41680916"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.51367"
                           xFract="0.73833943"
                           y3="2.99228"
                           yFract="0.23222566"
                           z3="5.73546"
                           zFract="0.44511911"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.61939"
                           xFract="0.90176071"
                           y3="11.55905"
                           yFract="0.89707783"
                           z3="11.86791"
                           zFract="0.92104792"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.04708"
                           xFract="0.77973646"
                           y3="11.82323"
                           yFract="0.91758038"
                           z3="9.50049"
                           zFract="0.73731655"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.76798"
                           xFract="0.91329252"
                           y3="9.71329"
                           yFract="0.75383159"
                           z3="9.57709"
                           zFract="0.74326135"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.66183"
                           xFract="0.74983787"
                           y3="9.63172"
                           yFract="0.74750109"
                           z3="12.00089"
                           zFract="0.93136826"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.89506"
                           xFract="0.92315498"
                           y3="11.70208"
                           yFract="0.90817814"
                           z3="7.37604"
                           zFract="0.57244167"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.69101"
                           xFract="0.75210248"
                           y3="12.15554"
                           yFract="0.94337038"
                           z3="5.32564"
                           zFract="0.41331369"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.93666"
                           xFract="0.92638348"
                           y3="10.05495"
                           yFract="0.78034723"
                           z3="5.35991"
                           zFract="0.41597332"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.62513"
                           xFract="0.74698965"
                           y3="9.90157"
                           yFract="0.76844368"
                           z3="7.73044"
                           zFract="0.59994604"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.91799"
                           xFract="0.92493454"
                           y3="11.74295"
                           yFract="0.91134999"
                           z3="3.27157"
                           zFract="0.25390087"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.60211"
                           xFract="0.74520311"
                           y3="11.68476"
                           yFract="0.90683396"
                           z3="1.06785"
                           zFract="0.08287399"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.00669"
                           xFract="0.93181839"
                           y3="10.00813"
                           yFract="0.77671361"
                           z3="0.97362"
                           zFract="0.07556096"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71404"
                           xFract="0.7538898"
                           y3="9.48848"
                           yFract="0.73638448"
                           z3="3.13385"
                           zFract="0.24321266"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.94601"
                           xFract="0.92710912"
                           y3="7.47281"
                           yFract="0.57995183"
                           z3="11.93599"
                           zFract="0.92633149"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.49538"
                           xFract="0.73691998"
                           y3="7.27951"
                           yFract="0.56495015"
                           z3="9.53081"
                           zFract="0.73966964"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.81389"
                           xFract="0.91685552"
                           y3="5.26023"
                           yFract="0.40823733"
                           z3="9.48749"
                           zFract="0.73630765"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.30409"
                           xFract="0.72207429"
                           y3="5.72165"
                           yFract="0.44404733"
                           z3="11.41682"
                           zFract="0.8860396"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.32036"
                           xFract="0.87855351"
                           y3="7.61218"
                           yFract="0.59076809"
                           z3="7.78162"
                           zFract="0.60391803"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.36356"
                           xFract="0.72668965"
                           y3="7.36395"
                           yFract="0.57150339"
                           z3="5.19873"
                           zFract="0.40346442"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.73917"
                           xFract="0.91105663"
                           y3="5.54832"
                           yFract="0.43059549"
                           z3="5.68669"
                           zFract="0.44133415"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.82963"
                           xFract="0.76286054"
                           y3="5.04776"
                           yFract="0.3917479"
                           z3="7.72722"
                           zFract="0.59969614"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.92496"
                           xFract="0.92547547"
                           y3="7.71546"
                           yFract="0.59878347"
                           z3="3.13809"
                           zFract="0.24354172"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.28224"
                           xFract="0.79798682"
                           y3="7.30051"
                           yFract="0.56657992"
                           z3="0.84935"
                           zFract="0.06591658"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="11.87677"
                           xFract="0.92173552"
                           y3="5.48659"
                           yFract="0.42580474"
                           z3="0.86371"
                           zFract="0.06703104"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.70958"
                           xFract="0.75354367"
                           y3="4.91067"
                           yFract="0.38110858"
                           z3="3.0201"
                           zFract="0.23438472"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.65734"
                           xFract="0.90470594"
                           y3="3.56425"
                           yFract="0.27661526"
                           z3="11.95088"
                           zFract="0.92748707"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.4578"
                           xFract="0.73400346"
                           y3="2.94926"
                           yFract="0.22888695"
                           z3="10.02507"
                           zFract="0.7780283"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83224"
                           xFract="0.91827963"
                           y3="1.00032"
                           yFract="0.0776331"
                           z3="9.66151"
                           zFract="0.74981304"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93133"
                           xFract="0.7707533"
                           y3="0.96192"
                           yFract="0.07465294"
                           z3="12.00334"
                           zFract="0.9315584"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.6929"
                           xFract="0.90746569"
                           y3="3.02523"
                           yFract="0.23478285"
                           z3="7.33037"
                           zFract="0.5688973"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.48434"
                           xFract="0.58084665"
                           y3="1.17059"
                           yFract="0.09084746"
                           z3="9.74361"
                           zFract="0.75618468"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.85893"
                           xFract="0.37709313"
                           y3="0.6925"
                           yFract="0.05374372"
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                           xFract="0.59740204"
                           y3="11.30258"
                           yFract="0.87717363"
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                           xFract="0.42778996"
                           y3="11.89911"
                           yFract="0.92346929"
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                           yFract="0.26591308"
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                           zFract="0.26668839"/>
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                           xFract="0.59481614"
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                           yFract="0.74232074"
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                           y3="7.58869"
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                           z3="11.59823"
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                           y3="7.55755"
                           yFract="0.58652835"
                           z3="9.8902"
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                           xFract="0.57283049"
                           y3="5.26036"
                           yFract="0.40824742"
                           z3="9.27355"
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                           xFract="0.42406398"
                           y3="5.46052"
                           yFract="0.42378149"
                           z3="11.41718"
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                           xFract="0.57125116"
                           y3="7.5396"
                           yFract="0.58513528"
                           z3="7.57338"
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                     <atom elementType="Cu"
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                           xFract="0.58049276"
                           y3="5.31639"
                           yFract="0.41259581"
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                           xFract="0.42487654"
                           y3="5.18635"
                           yFract="0.40250363"
                           z3="7.2204"
                           zFract="0.56036272"/>
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                           xFract="0.60691371"
                           y3="7.4988"
                           yFract="0.58196886"
                           z3="2.85006"
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                           xFract="0.40046564"
                           y3="7.66832"
                           yFract="0.59512502"
                           z3="1.12976"
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                           xFract="0.59361864"
                           y3="5.12389"
                           yFract="0.39765622"
                           z3="0.98422"
                           zFract="0.07638361"/>
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                           xFract="0.41632954"
                           y3="5.20803"
                           yFract="0.40418618"
                           z3="3.08915"
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                           xFract="0.56826324"
                           y3="2.91299"
                           yFract="0.2260721"
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                           yFract="0.26898715"
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                           xFract="0.45207358"
                           y3="9.15709"
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                           xFract="0.73562469"
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                           z3="7.70001"
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                           xFract="0.93502361"
                           y3="0.70384"
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                           xFract="0.73810117"
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                           yFract="0.23204483"
                           z3="5.73836"
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                           xFract="0.9014301"
                           y3="11.55424"
                           yFract="0.89670453"
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                           yFract="0.91761918"
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                           xFract="0.91311713"
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                           z3="9.57827"
                           zFract="0.74335293"/>
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                           yFract="0.74752437"
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                           xFract="0.92283601"
                           y3="11.69646"
                           yFract="0.90774198"
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                           yFract="0.94352094"
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                           zFract="0.41602377"/>
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                           y3="9.90518"
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                           yFract="0.91111483"
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                           xFract="0.93200775"
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                           xFract="0.92712154"
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                           xFract="0.73676554"
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               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           id="a1"
                           x3="1.18278"
                           xFract="0.0917935"
                           y3="0.69539"
                           yFract="0.05396801"
                           z3="3.11791"
                           zFract="0.24197559"/>
                     <atom elementType="Cu"
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                           x3="9.69177"
                           xFract="0.75216146"
                           y3="3.4589"
                           yFract="0.26843923"
                           z3="1.00834"
                           zFract="0.07825552"/>
                     <atom elementType="Cu"
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                           x3="11.67085"
                           xFract="0.90575443"
                           y3="1.46127"
                           yFract="0.11340663"
                           z3="0.81488"
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                     <atom elementType="Cu"
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                           xFract="0.73048936"
                           y3="1.38711"
                           yFract="0.1076512"
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                     <atom elementType="Cu"
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                           yFract="0.94790115"
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                     <atom elementType="Cu"
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                           xFract="0.40303369"
                           y3="11.61692"
                           yFract="0.90156902"
                           z3="9.46086"
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                           x3="7.34139"
                           xFract="0.56975255"
                           y3="9.90599"
                           yFract="0.76878671"
                           z3="9.39006"
                           zFract="0.72874627"/>
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                           xFract="0.38904946"
                           y3="10.0885"
                           yFract="0.78295099"
                           z3="11.71193"
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                     <atom elementType="Cu"
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                           x3="7.19626"
                           xFract="0.55848926"
                           y3="12.03574"
                           yFract="0.93407291"
                           z3="7.54701"
                           zFract="0.58571036"/>
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                           xFract="0.41381038"
                           y3="11.77886"
                           yFract="0.9141369"
                           z3="5.37783"
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                           x3="7.54067"
                           xFract="0.58521832"
                           y3="9.58392"
                           yFract="0.74379141"
                           z3="5.16587"
                           zFract="0.40091421"/>
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                           x3="5.78129"
                           xFract="0.44867589"
                           y3="9.35796"
                           yFract="0.72625505"
                           z3="7.64471"
                           zFract="0.59329269"/>
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                           xFract="0.59767135"
                           y3="11.2976"
                           yFract="0.87678715"
                           z3="3.34905"
                           zFract="0.25991396"/>
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                           x3="5.51283"
                           xFract="0.42784118"
                           y3="11.89976"
                           yFract="0.92351974"
                           z3="0.91542"
                           zFract="0.07104416"/>
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                           x3="11.84456"
                           xFract="0.91923576"
                           y3="3.42993"
                           yFract="0.26619092"
                           z3="3.43768"
                           zFract="0.26679238"/>
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                           y3="9.56365"
                           yFract="0.74221829"
                           z3="1.08082"
                           zFract="0.08388057"/>
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                           x3="7.45091"
                           xFract="0.5782522"
                           y3="7.58506"
                           yFract="0.58866335"
                           z3="11.59099"
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                           y3="7.55796"
                           yFract="0.58656017"
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                           xFract="0.57281497"
                           y3="5.2620"
                           yFract="0.4083747"
                           z3="9.26999"
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                           xFract="0.4241998"
                           y3="5.45965"
                           yFract="0.42371397"
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                           yFract="0.41259969"
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                           y3="7.49847"
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                           y3="7.6729"
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                           y3="5.11831"
                           yFract="0.39722316"
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                           zFract="0.07601574"/>
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                           y3="5.20594"
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                           x3="7.3194"
                           xFract="0.56804594"
                           y3="2.90941"
                           yFract="0.22579427"
                           z3="12.13906"
                           zFract="0.9420914"/>
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                           x3="5.76363"
                           xFract="0.44730533"
                           y3="3.46693"
                           yFract="0.26906243"
                           z3="9.4176"
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                           x3="5.82942"
                           xFract="0.45241118"
                           y3="9.15089"
                           yFract="0.7101847"
                           z3="3.05185"
                           zFract="0.23684879"/>
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                           x3="9.47288"
                           xFract="0.73517379"
                           y3="0.8318"
                           yFract="0.06455456"
                           z3="7.70558"
                           zFract="0.5980167"/>
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                           xFract="0.9353581"
                           y3="0.69749"
                           yFract="0.05413099"
                           z3="5.36834"
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                           xFract="0.73787301"
                           y3="2.98759"
                           yFract="0.23186168"
                           z3="5.74122"
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                           xFract="0.90110802"
                           y3="11.54956"
                           yFract="0.89634132"
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                           xFract="0.7803775"
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                           yFract="0.91766342"
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                           yFract="0.90674238"
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                     <atom elementType="Cu"
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                           x3="12.0116"
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                           xFract="0.90481615"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.18712"
                           xFract="0.09213032"
                           y3="0.69576"
                           yFract="0.05399673"
                           z3="3.11506"
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                     <atom elementType="Cu"
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                           x3="9.6921"
                           xFract="0.75218707"
                           y3="3.46387"
                           yFract="0.26882494"
                           z3="1.00641"
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                     <atom elementType="Cu"
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                           x3="11.66985"
                           xFract="0.90567682"
                           y3="1.46696"
                           yFract="0.11384822"
                           z3="0.81372"
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                     <atom elementType="Cu"
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                           xFract="0.73020997"
                           y3="1.38729"
                           yFract="0.10766517"
                           z3="2.87704"
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                     <atom elementType="Cu"
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                           y3="12.21873"
                           yFract="0.94827445"
                           z3="12.08503"
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                     <atom elementType="Cu"
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                           xFract="0.40286839"
                           y3="11.61676"
                           yFract="0.9015566"
                           z3="9.45773"
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                           xFract="0.56989535"
                           y3="9.90604"
                           yFract="0.76879059"
                           z3="9.38595"
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                     <atom elementType="Cu"
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                           xFract="0.3887755"
                           y3="10.09316"
                           yFract="0.78331265"
                           z3="11.71214"
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                     <atom elementType="Cu"
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                           x3="7.19642"
                           xFract="0.55850168"
                           y3="12.03904"
                           yFract="0.93432902"
                           z3="7.55015"
                           zFract="0.58595405"/>
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                           xFract="0.41393222"
                           y3="11.7779"
                           yFract="0.9140624"
                           z3="5.37832"
                           zFract="0.41740209"/>
                     <atom elementType="Cu"
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                           x3="7.54287"
                           xFract="0.58538906"
                           y3="9.58047"
                           yFract="0.74352366"
                           z3="5.16016"
                           zFract="0.40047107"/>
                     <atom elementType="Cu"
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                           xFract="0.44898943"
                           y3="9.35438"
                           yFract="0.72597721"
                           z3="7.64461"
                           zFract="0.59328493"/>
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                           xFract="0.59794142"
                           y3="11.29284"
                           yFract="0.87641773"
                           z3="3.34963"
                           zFract="0.25995898"/>
                     <atom elementType="Cu"
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                           xFract="0.42788774"
                           y3="11.90037"
                           yFract="0.92356708"
                           z3="0.91364"
                           zFract="0.07090602"/>
                     <atom elementType="Cu"
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                           xFract="0.91920394"
                           y3="3.43356"
                           yFract="0.26647264"
                           z3="3.43901"
                           zFract="0.2668956"/>
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                           y3="9.56229"
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                           y3="7.58143"
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                           zFract="0.89900096"/>
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                           y3="7.55848"
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                           zFract="0.76791284"/>
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                           y3="5.26372"
                           yFract="0.40850818"
                           z3="9.2665"
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                     <atom elementType="Cu"
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                           xFract="0.42433095"
                           y3="5.45863"
                           yFract="0.42363481"
                           z3="11.40942"
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                     <atom elementType="Cu"
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                           y3="7.54194"
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                           z3="7.57471"
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                           y3="5.31656"
                           yFract="0.412609"
                           z3="5.1814"
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                           y3="5.17956"
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                           y3="7.49794"
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                           z3="2.84162"
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                           xFract="0.39991617"
                           y3="7.67721"
                           yFract="0.59581496"
                           z3="1.12527"
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                           xFract="0.59424727"
                           y3="5.1129"
                           yFract="0.3968033"
                           z3="0.97479"
                           zFract="0.07565176"/>
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                           xFract="0.4162791"
                           y3="5.20408"
                           yFract="0.40387962"
                           z3="3.0868"
                           zFract="0.2395612"/>
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                           id="a28"
                           x3="7.31658"
                           xFract="0.56782709"
                           y3="2.90584"
                           yFract="0.2255172"
                           z3="12.14148"
                           zFract="0.94227921"/>
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                           id="a29"
                           x3="5.76471"
                           xFract="0.44738915"
                           y3="3.46773"
                           yFract="0.26912451"
                           z3="9.41787"
                           zFract="0.73090456"/>
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                           x3="5.83365"
                           xFract="0.45273946"
                           y3="9.14479"
                           yFract="0.70971129"
                           z3="3.05057"
                           zFract="0.23674945"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.46714"
                           xFract="0.73472832"
                           y3="0.82404"
                           yFract="0.06395232"
                           z3="7.71113"
                           zFract="0.59844743"/>
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                           id="a32"
                           x3="12.05651"
                           xFract="0.93568483"
                           y3="0.69124"
                           yFract="0.05364594"
                           z3="5.36725"
                           zFract="0.41654297"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.50484"
                           xFract="0.73765415"
                           y3="2.98519"
                           yFract="0.23167542"
                           z3="5.74403"
                           zFract="0.44578421"/>
                     <atom elementType="Cu"
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                           xFract="0.90079526"
                           y3="11.54502"
                           yFract="0.89598898"
                           z3="11.86264"
                           zFract="0.92063892"/>
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                           xFract="0.78068328"
                           y3="11.82494"
                           yFract="0.91771309"
                           z3="9.4928"
                           zFract="0.73671975"/>
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                           y3="9.71562"
                           yFract="0.75401242"
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                           y3="9.63228"
                           yFract="0.74754455"
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                           zFract="0.9313931"/>
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                           y3="11.68539"
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                           xFract="0.75252001"
                           y3="12.16089"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.07307439"
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                           xFract="0.58037013"
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                           xFract="0.09369025"
                           y3="9.85742"
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                           zFract="0.92910598"/>
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                           xFract="0.09814264"
                           y3="7.42905"
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                           z3="1.38848"
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                           xFract="0.25194825"
                           y3="11.6674"
                           yFract="0.90548668"
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                           zFract="0.59917539"/>
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                           xFract="0.39570049"
                           y3="7.5591"
                           yFract="0.58664864"
                           z3="9.89677"
                           zFract="0.76807116"/>
                     <atom elementType="Cu"
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                           x3="7.38072"
                           xFract="0.57280488"
                           y3="5.26553"
                           yFract="0.40864865"
                           z3="9.26308"
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                     <atom elementType="Cu"
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                           xFract="0.42445901"
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                           yFract="0.42354478"
                           z3="11.40579"
                           zFract="0.88518358"/>
                     <atom elementType="Cu"
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                           xFract="0.57126358"
                           y3="7.54306"
                           yFract="0.58540381"
                           z3="7.57532"
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                     <atom elementType="Cu"
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                           xFract="0.580329"
                           y3="5.31674"
                           yFract="0.41262297"
                           z3="5.1801"
                           zFract="0.40201858"/>
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                           xFract="0.42481213"
                           y3="5.17617"
                           yFract="0.40171358"
                           z3="7.21613"
                           zFract="0.56003134"/>
                     <atom elementType="Cu"
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                           xFract="0.60765022"
                           y3="7.49719"
                           yFract="0.58184392"
                           z3="2.83724"
                           zFract="0.22019328"/>
                     <atom elementType="Cu"
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                           xFract="0.39967403"
                           y3="7.68126"
                           yFract="0.59612927"
                           z3="1.12321"
                           zFract="0.08717038"/>
                     <atom elementType="Cu"
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                           xFract="0.59454839"
                           y3="5.10764"
                           yFract="0.39639508"
                           z3="0.97016"
                           zFract="0.07529244"/>
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                           xFract="0.41627987"
                           y3="5.20243"
                           yFract="0.40375157"
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                           zFract="0.23944789"/>
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                           xFract="0.56760746"
                           y3="2.90227"
                           yFract="0.22524014"
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                     <atom elementType="Cu"
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                           xFract="0.44745822"
                           y3="3.46836"
                           yFract="0.26917341"
                           z3="9.41836"
                           zFract="0.73094259"/>
                     <atom elementType="Cu"
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                           xFract="0.45305843"
                           y3="9.13878"
                           yFract="0.70924487"
                           z3="3.04938"
                           zFract="0.23665709"/>
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                           xFract="0.73428983"
                           y3="0.81629"
                           yFract="0.06335085"
                           z3="7.71662"
                           zFract="0.5988735"/>
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                           xFract="0.93600458"
                           y3="0.68511"
                           yFract="0.0531702"
                           z3="5.36623"
                           zFract="0.4164638"/>
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                           xFract="0.73744383"
                           y3="2.98276"
                           yFract="0.23148683"
                           z3="5.74681"
                           zFract="0.44599996"/>
                     <atom elementType="Cu"
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                           xFract="0.90049181"
                           y3="11.54065"
                           yFract="0.89564983"
                           z3="11.8609"
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                           xFract="0.78097974"
                           y3="11.82566"
                           yFract="0.91776897"
                           z3="9.4902"
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                           xFract="0.91259715"
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                           yFract="0.75406131"
                           z3="9.58181"
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                           xFract="0.75050608"
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                           yFract="0.74754067"
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                           xFract="0.92186358"
                           y3="11.67995"
                           yFract="0.90646067"
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                           xFract="0.75266514"
                           y3="12.16237"
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                           xFract="0.92639513"
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                           xFract="0.74716427"
                           y3="9.91513"
                           yFract="0.76949605"
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                           xFract="0.9247995"
                           y3="11.73014"
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                           xFract="0.74471495"
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                           yFract="0.90662908"
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                           xFract="0.93259215"
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                           xFract="0.75498252"
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                           xFract="0.92714948"
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                           zFract="0.92569432"/>
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                           yFract="0.56471267"
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                           xFract="0.92643238"
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                           xFract="0.92219419"
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                           xFract="0.90490772"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
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                     <bond atomRefs2="a88 a132" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a99" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a105" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.19606"
                           xFract="0.09282414"
                           y3="0.69741"
                           yFract="0.05412478"
                           z3="3.10913"
                           zFract="0.24129419"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.69336"
                           xFract="0.75228486"
                           y3="3.47323"
                           yFract="0.26955136"
                           z3="1.0031"
                           zFract="0.07784885"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.66814"
                           xFract="0.90554411"
                           y3="1.47798"
                           yFract="0.11470346"
                           z3="0.81161"
                           zFract="0.06298764"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.40166"
                           xFract="0.72964653"
                           y3="1.3869"
                           yFract="0.1076349"
                           z3="2.87297"
                           zFract="0.22296622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2452"
                           xFract="0.56228741"
                           y3="12.22784"
                           yFract="0.94898146"
                           z3="12.0865"
                           zFract="0.93801231"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.18717"
                           xFract="0.40256727"
                           y3="11.61671"
                           yFract="0.90155272"
                           z3="9.45173"
                           zFract="0.73353238"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.34696"
                           xFract="0.57018483"
                           y3="9.90629"
                           yFract="0.76880999"
                           z3="9.37841"
                           zFract="0.72784214"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.0031"
                           xFract="0.38828192"
                           y3="10.10254"
                           yFract="0.78404061"
                           z3="11.7125"
                           zFract="0.90898681"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19713"
                           xFract="0.55855678"
                           y3="12.04524"
                           yFract="0.93481019"
                           z3="7.55652"
                           zFract="0.58644841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.33708"
                           xFract="0.41420152"
                           y3="11.77589"
                           yFract="0.9139064"
                           z3="5.37943"
                           zFract="0.41748823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.54697"
                           xFract="0.58570725"
                           y3="9.57389"
                           yFract="0.743013"
                           z3="5.1492"
                           zFract="0.39962048"/>
                     <atom elementType="Cu"
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                           x3="5.79302"
                           xFract="0.44958624"
                           y3="9.34779"
                           yFract="0.72546577"
                           z3="7.64393"
                           zFract="0.59323215"/>
                     <atom elementType="Cu"
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                           x3="7.71159"
                           xFract="0.59848313"
                           y3="11.28395"
                           yFract="0.87572779"
                           z3="3.35063"
                           zFract="0.26003658"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.51447"
                           xFract="0.42796845"
                           y3="11.90145"
                           yFract="0.9236509"
                           z3="0.91031"
                           zFract="0.07064758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.8434"
                           xFract="0.91914574"
                           y3="3.44096"
                           yFract="0.26704694"
                           z3="3.44166"
                           zFract="0.26710126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.67286"
                           xFract="0.59547736"
                           y3="9.55949"
                           yFract="0.74189544"
                           z3="1.08099"
                           zFract="0.08389376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.44532"
                           xFract="0.57781837"
                           y3="7.57421"
                           yFract="0.5878213"
                           z3="11.56979"
                           zFract="0.89791134"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.09663"
                           xFract="0.39554062"
                           y3="7.55981"
                           yFract="0.58670375"
                           z3="9.89865"
                           zFract="0.76821706"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.38079"
                           xFract="0.57281031"
                           y3="5.26742"
                           yFract="0.40879533"
                           z3="9.25974"
                           zFract="0.71863236"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47087"
                           xFract="0.42458473"
                           y3="5.45617"
                           yFract="0.42344389"
                           z3="11.40231"
                           zFract="0.88491351"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.36107"
                           xFract="0.57127988"
                           y3="7.54414"
                           yFract="0.58548762"
                           z3="7.57588"
                           zFract="0.58795091"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47692"
                           xFract="0.5802708"
                           y3="5.31699"
                           yFract="0.41264237"
                           z3="5.17888"
                           zFract="0.4019239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47334"
                           xFract="0.42477643"
                           y3="5.17279"
                           yFract="0.40145126"
                           z3="7.21501"
                           zFract="0.55994441"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.83239"
                           xFract="0.60785821"
                           y3="7.49624"
                           yFract="0.58177019"
                           z3="2.83274"
                           zFract="0.21984404"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.14704"
                           xFract="0.39945285"
                           y3="7.68502"
                           yFract="0.59642108"
                           z3="1.12129"
                           zFract="0.08702137"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.66467"
                           xFract="0.59484175"
                           y3="5.10253"
                           yFract="0.39599851"
                           z3="0.96557"
                           zFract="0.07493621"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36406"
                           xFract="0.4162954"
                           y3="5.2010"
                           yFract="0.40364059"
                           z3="3.08372"
                           zFract="0.23932216"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.31089"
                           xFract="0.5673855"
                           y3="2.8987"
                           yFract="0.22496308"
                           z3="12.14585"
                           zFract="0.94261836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.76632"
                           xFract="0.4475141"
                           y3="3.46882"
                           yFract="0.26920911"
                           z3="9.41907"
                           zFract="0.73099769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.84175"
                           xFract="0.45336809"
                           y3="9.13287"
                           yFract="0.7087862"
                           z3="3.04826"
                           zFract="0.23657017"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.45594"
                           xFract="0.73385911"
                           y3="0.80858"
                           yFract="0.06275249"
                           z3="7.72204"
                           zFract="0.59929413"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.06464"
                           xFract="0.93631579"
                           y3="0.67908"
                           yFract="0.05270222"
                           z3="5.36528"
                           zFract="0.41639008"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49955"
                           xFract="0.7372436"
                           y3="2.98027"
                           yFract="0.23129359"
                           z3="5.74955"
                           zFract="0.44621261"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.59928"
                           xFract="0.90020001"
                           y3="11.53644"
                           yFract="0.8953231"
                           z3="11.85917"
                           zFract="0.92036962"/>
                     <atom elementType="Cu"
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                           x3="10.0668"
                           xFract="0.78126689"
                           y3="11.82644"
                           yFract="0.9178295"
                           z3="9.48757"
                           zFract="0.73631386"/>
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                           id="a36"
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                           xFract="0.91242641"
                           y3="9.71681"
                           yFract="0.75410477"
                           z3="9.5830"
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                           xFract="0.75065431"
                           y3="9.63205"
                           yFract="0.7475267"
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                           y3="11.67459"
                           yFract="0.90604469"
                           z3="7.34838"
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                     <atom elementType="Cu"
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                           yFract="0.94400522"
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                           zFract="0.41332688"/>
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                           zFract="0.60036823"/>
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                           xFract="0.92473431"
                           y3="11.7267"
                           yFract="0.91008885"
                           z3="3.26881"
                           zFract="0.25368668"/>
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                           xFract="0.74461794"
                           y3="11.68123"
                           yFract="0.90656"
                           z3="1.06284"
                           zFract="0.08248517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.01925"
                           xFract="0.93279315"
                           y3="10.02592"
                           yFract="0.77809427"
                           z3="0.97467"
                           zFract="0.07564245"/>
                     <atom elementType="Cu"
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                           x3="9.73199"
                           xFract="0.75528287"
                           y3="9.48931"
                           yFract="0.73644889"
                           z3="3.11734"
                           zFract="0.24193135"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.94663"
                           xFract="0.92715724"
                           y3="7.45727"
                           yFract="0.57874579"
                           z3="11.92545"
                           zFract="0.9255135"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.48542"
                           xFract="0.736147"
                           y3="7.2760"
                           yFract="0.56467774"
                           z3="9.5193"
                           zFract="0.73877637"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.80572"
                           xFract="0.91622146"
                           y3="5.26312"
                           yFract="0.40846162"
                           z3="9.48795"
                           zFract="0.73634335"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.28184"
                           xFract="0.72034751"
                           y3="5.72849"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           x3="1.20064"
                           xFract="0.09317959"
                           y3="0.69866"
                           yFract="0.05422179"
                           z3="3.10608"
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                     <atom elementType="Cu"
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                           yFract="0.26989206"
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                     <atom elementType="Cu"
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                           x3="11.66743"
                           xFract="0.90548901"
                           y3="1.48331"
                           yFract="0.11511712"
                           z3="0.81065"
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                     <atom elementType="Cu"
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                           y3="1.38634"
                           yFract="0.10759144"
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                     <atom elementType="Cu"
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                           y3="12.23218"
                           yFract="0.94931828"
                           z3="12.08693"
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                           yFract="0.90156203"
                           z3="9.44886"
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                           y3="9.90651"
                           yFract="0.76882706"
                           z3="9.3750"
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                     <atom elementType="Cu"
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                           xFract="0.38806151"
                           y3="10.10727"
                           yFract="0.7844077"
                           z3="11.71266"
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                     <atom elementType="Cu"
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                           y3="12.04812"
                           yFract="0.9350337"
                           z3="7.55974"
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                     <atom elementType="Cu"
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                           xFract="0.41434743"
                           y3="11.77485"
                           yFract="0.91382569"
                           z3="5.38005"
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                           xFract="0.58585316"
                           y3="9.57079"
                           yFract="0.74277242"
                           z3="5.14397"
                           zFract="0.39921459"/>
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                           xFract="0.44986873"
                           y3="9.34478"
                           yFract="0.72523217"
                           z3="7.64335"
                           zFract="0.59318714"/>
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                           xFract="0.59875476"
                           y3="11.27982"
                           yFract="0.87540727"
                           z3="3.35105"
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                           xFract="0.42800183"
                           y3="11.90194"
                           yFract="0.92368892"
                           z3="0.90875"
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                     <atom elementType="Cu"
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                           xFract="0.91911857"
                           y3="3.44473"
                           yFract="0.26733952"
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                           y3="5.26937"
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                           z3="9.25645"
                           zFract="0.71837703"/>
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                           y3="5.45474"
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                           y3="5.16943"
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                           y3="7.49509"
                           yFract="0.58168094"
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                           y3="7.68849"
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                           z3="1.1195"
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                           xFract="0.59512812"
                           y3="5.09756"
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                           zFract="0.07458232"/>
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                           xFract="0.41632644"
                           y3="5.19976"
                           yFract="0.40354436"
                           z3="3.08194"
                           zFract="0.23918402"/>
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                           xFract="0.56716276"
                           y3="2.89513"
                           yFract="0.22468602"
                           z3="12.14781"
                           zFract="0.94277047"/>
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                           xFract="0.44755756"
                           y3="3.4691"
                           yFract="0.26923084"
                           z3="9.4200"
                           zFract="0.73106987"/>
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                           x3="5.84564"
                           xFract="0.45366998"
                           y3="9.12704"
                           yFract="0.70833375"
                           z3="3.04721"
                           zFract="0.23648868"/>
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                           id="a31"
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                           xFract="0.73343692"
                           y3="0.80092"
                           yFract="0.06215801"
                           z3="7.72737"
                           zFract="0.59970779"/>
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                           x3="12.06855"
                           xFract="0.93661924"
                           y3="0.67317"
                           yFract="0.05224356"
                           z3="5.36441"
                           zFract="0.41632256"/>
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                           x3="9.49709"
                           xFract="0.73705269"
                           y3="2.97774"
                           yFract="0.23109724"
                           z3="5.75227"
                           zFract="0.4464237"/>
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                           xFract="0.89991907"
                           y3="11.53241"
                           yFract="0.89501034"
                           z3="11.85749"
                           zFract="0.92023924"/>
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                           y3="11.82729"
                           yFract="0.91789547"
                           z3="9.48492"
                           zFract="0.73610819"/>
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                           y3="9.63174"
                           yFract="0.74750264"
                           z3="12.0021"
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                           zFract="0.56988681"/>
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                           zFract="0.08243628"/>
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                     <atom elementType="Cu"
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                           xFract="0.25167662"
                           y3="11.6559"
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                           xFract="0.39521621"
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                           yFract="0.5868349"
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                           yFract="0.40910344"
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                     <atom elementType="Cu"
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                           y3="5.45318"
                           yFract="0.42321184"
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                           zFract="0.88440517"/>
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                           xFract="0.57132722"
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                           yFract="0.58564206"
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                           xFract="0.5801474"
                           y3="5.31766"
                           yFract="0.41269437"
                           z3="5.1767"
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                           xFract="0.42469106"
                           y3="5.16611"
                           yFract="0.40093284"
                           z3="7.21315"
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                           xFract="0.60821908"
                           y3="7.49373"
                           yFract="0.58157539"
                           z3="2.82343"
                           zFract="0.21912151"/>
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                           xFract="0.399078"
                           y3="7.69167"
                           yFract="0.59693717"
                           z3="1.11785"
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                     <atom elementType="Cu"
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                           xFract="0.59540751"
                           y3="5.09272"
                           yFract="0.39523717"
                           z3="0.95648"
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                           xFract="0.41637145"
                           y3="5.19871"
                           yFract="0.40346287"
                           z3="3.08001"
                           zFract="0.23903424"/>
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                           xFract="0.5669377"
                           y3="2.89156"
                           yFract="0.22440896"
                           z3="12.14963"
                           zFract="0.94291172"/>
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                           xFract="0.44758705"
                           y3="3.46921"
                           yFract="0.26923937"
                           z3="9.42115"
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                     <atom elementType="Cu"
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                           xFract="0.45396412"
                           y3="9.12128"
                           yFract="0.70788672"
                           z3="3.04623"
                           zFract="0.23641263"/>
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                           xFract="0.73302482"
                           y3="0.7933"
                           yFract="0.06156664"
                           z3="7.73261"
                           zFract="0.60011445"/>
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                           xFract="0.93691415"
                           y3="0.66736"
                           yFract="0.05179265"
                           z3="5.36362"
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                           xFract="0.73687108"
                           y3="2.97515"
                           yFract="0.23089623"
                           z3="5.75497"
                           zFract="0.44663324"/>
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                           xFract="0.89965132"
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                           yFract="0.89471155"
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                           zFract="0.92011118"/>
                     <atom elementType="Cu"
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                           xFract="0.78181636"
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                           yFract="0.91796687"
                           z3="9.48224"
                           zFract="0.7359002"/>
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                           xFract="0.91208571"
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                           yFract="0.7541754"
                           z3="9.58538"
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                           xFract="0.75092904"
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                           yFract="0.74746927"
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                           xFract="0.92088106"
                           y3="11.66413"
                           yFract="0.9052329"
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                           xFract="0.75311294"
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                           yFract="0.94418372"
                           z3="5.32599"
                           zFract="0.41334085"/>
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                           xFract="0.92643315"
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                           yFract="0.78246749"
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                           zFract="0.41619062"/>
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                           yFract="0.77017046"
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                           zFract="0.60053587"/>
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                           xFract="0.92458064"
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                           yFract="0.90954171"
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                           zFract="0.25353922"/>
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                           xFract="0.74445884"
                           y3="11.67905"
                           yFract="0.90639082"
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                           xFract="0.93320215"
                           y3="10.03169"
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                           z3="0.97499"
                           zFract="0.07566728"/>
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                           zFract="0.92512623"/>
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                           y3="7.27543"
                           yFract="0.56463351"
                           z3="9.5146"
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                           xFract="0.91597311"
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                           xFract="0.91726141"
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                           xFract="0.57961113"
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                     <bond atomRefs2="a89 a92" order="S"/>
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                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
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                     <bond atomRefs2="a92 a151" order="S"/>
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                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a99" order="S"/>
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                     <bond atomRefs2="a95 a139" order="S"/>
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                     <bond atomRefs2="a97 a133" order="S"/>
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                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a105" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
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                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.20996"
                           xFract="0.0939029"
                           y3="0.70193"
                           yFract="0.05447557"
                           z3="3.09985"
                           zFract="0.24057398"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.6966"
                           xFract="0.75253631"
                           y3="3.4859"
                           yFract="0.27053465"
                           z3="0.99923"
                           zFract="0.07754851"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.66631"
                           xFract="0.90540209"
                           y3="1.49368"
                           yFract="0.11592191"
                           z3="0.80891"
                           zFract="0.0627781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.39085"
                           xFract="0.72880758"
                           y3="1.38459"
                           yFract="0.10745563"
                           z3="2.86799"
                           zFract="0.22257973"/>
                     <atom elementType="Cu"
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                           x3="7.23025"
                           xFract="0.56112716"
                           y3="12.24051"
                           yFract="0.94996476"
                           z3="12.08726"
                           zFract="0.93807129"/>
                     <atom elementType="Cu"
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                           x3="5.18227"
                           xFract="0.40218699"
                           y3="11.61731"
                           yFract="0.90159928"
                           z3="9.44341"
                           zFract="0.73288667"/>
                     <atom elementType="Cu"
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                           x3="7.35258"
                           xFract="0.57062098"
                           y3="9.90719"
                           yFract="0.76887984"
                           z3="9.36889"
                           zFract="0.72710331"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.99521"
                           xFract="0.38766959"
                           y3="10.11683"
                           yFract="0.78514963"
                           z3="11.71298"
                           zFract="0.90902407"/>
                     <atom elementType="Cu"
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                           x3="7.19907"
                           xFract="0.55870734"
                           y3="12.05342"
                           yFract="0.93544502"
                           z3="7.56621"
                           zFract="0.58720044"/>
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                           xFract="0.41466174"
                           y3="11.77276"
                           yFract="0.91366349"
                           z3="5.38138"
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                           x3="7.55222"
                           xFract="0.5861147"
                           y3="9.5650"
                           yFract="0.74232306"
                           z3="5.13407"
                           zFract="0.39844627"/>
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                           x3="5.80351"
                           xFract="0.45040035"
                           y3="9.33929"
                           yFract="0.7248061"
                           z3="7.64176"
                           zFract="0.59306374"/>
                     <atom elementType="Cu"
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                           xFract="0.59930034"
                           y3="11.27216"
                           yFract="0.87481279"
                           z3="3.35174"
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                           x3="5.51556"
                           xFract="0.42805305"
                           y3="11.90283"
                           yFract="0.923758"
                           z3="0.90585"
                           zFract="0.07030145"/>
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                           x3="11.84237"
                           xFract="0.9190658"
                           y3="3.45242"
                           yFract="0.26793633"
                           z3="3.44552"
                           zFract="0.26740083"/>
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                           xFract="0.59596396"
                           y3="9.55523"
                           yFract="0.74156483"
                           z3="1.08076"
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                           x3="7.44093"
                           xFract="0.57747767"
                           y3="7.56363"
                           yFract="0.58700021"
                           z3="11.54956"
                           zFract="0.89634132"/>
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                           xFract="0.39505401"
                           y3="7.56246"
                           yFract="0.58690941"
                           z3="9.90348"
                           zFract="0.76859191"/>
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                           x3="7.38158"
                           xFract="0.57287162"
                           y3="5.27347"
                           yFract="0.40926486"
                           z3="9.2500"
                           zFract="0.71787646"/>
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                           x3="5.47558"
                           xFract="0.42495027"
                           y3="5.45151"
                           yFract="0.42308224"
                           z3="11.39266"
                           zFract="0.88416459"/>
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                           xFract="0.57135749"
                           y3="7.54703"
                           yFract="0.58571191"
                           z3="7.57716"
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                           xFract="0.58008221"
                           y3="5.31809"
                           yFract="0.41272774"
                           z3="5.17573"
                           zFract="0.40167943"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4716"
                           xFract="0.42464139"
                           y3="5.16283"
                           yFract="0.40067828"
                           z3="7.21238"
                           zFract="0.55974031"/>
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                           x3="7.83903"
                           xFract="0.60837353"
                           y3="7.49216"
                           yFract="0.58145355"
                           z3="2.8186"
                           zFract="0.21874666"/>
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                           id="a25"
                           x3="5.14023"
                           xFract="0.39892434"
                           y3="7.69455"
                           yFract="0.59716068"
                           z3="1.11635"
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                           x3="7.67547"
                           xFract="0.59567992"
                           y3="5.08801"
                           yFract="0.39487163"
                           z3="0.95196"
                           zFract="0.07387996"/>
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                           xFract="0.41643043"
                           y3="5.19783"
                           yFract="0.40339457"
                           z3="3.07795"
                           zFract="0.23887436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.3022"
                           xFract="0.56671108"
                           y3="2.88797"
                           yFract="0.22413034"
                           z3="12.1513"
                           zFract="0.94304132"/>
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                           id="a29"
                           x3="5.76748"
                           xFract="0.44760412"
                           y3="3.46914"
                           yFract="0.26923394"
                           z3="9.42253"
                           zFract="0.73126621"/>
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                           id="a30"
                           x3="5.85312"
                           xFract="0.45425049"
                           y3="9.11559"
                           yFract="0.70744513"
                           z3="3.04532"
                           zFract="0.236342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.44002"
                           xFract="0.73262358"
                           y3="0.78575"
                           yFract="0.06098069"
                           z3="7.73774"
                           zFract="0.60051258"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.07604"
                           xFract="0.93720052"
                           y3="0.66167"
                           yFract="0.05135106"
                           z3="5.36292"
                           zFract="0.41620692"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49253"
                           xFract="0.73669879"
                           y3="2.97249"
                           yFract="0.23068979"
                           z3="5.75765"
                           zFract="0.44684123"/>
                     <atom elementType="Cu"
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                           x3="11.58892"
                           xFract="0.89939599"
                           y3="11.52491"
                           yFract="0.89442828"
                           z3="11.85425"
                           zFract="0.91998779"/>
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                           xFract="0.78207867"
                           y3="11.8292"
                           yFract="0.9180437"
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                           zFract="0.73569066"/>
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                           yFract="0.9062876"
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                     <atom elementType="Cu"
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                           xFract="0.93341014"
                           y3="10.0343"
                           yFract="0.77874462"
                           z3="0.97514"
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                           xFract="0.75623124"
                           y3="9.49144"
                           yFract="0.7366142"
                           z3="3.10636"
                           zFract="0.24107921"/>
                     <atom elementType="Cu"
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                           x3="11.94693"
                           xFract="0.92718052"
                           y3="7.44809"
                           yFract="0.57803335"
                           z3="11.91779"
                           zFract="0.92491902"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.47948"
                           xFract="0.735686"
                           y3="7.2753"
                           yFract="0.56462342"
                           z3="9.51225"
                           zFract="0.73822923"/>
                     <atom elementType="Cu"
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                           x3="11.80091"
                           xFract="0.91584816"
                           y3="5.26458"
                           yFract="0.40857492"
                           z3="9.4886"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.2147"
                           xFract="0.09427076"
                           y3="0.70393"
                           yFract="0.05463079"
                           z3="3.09669"
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                     <atom elementType="Cu"
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                           x3="9.6980"
                           xFract="0.75264496"
                           y3="3.48981"
                           yFract="0.2708381"
                           z3="0.99816"
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                     <atom elementType="Cu"
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                           x3="11.6659"
                           xFract="0.90537027"
                           y3="1.49872"
                           yFract="0.11631306"
                           z3="0.80814"
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                     <atom elementType="Cu"
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                           xFract="0.72853285"
                           y3="1.38341"
                           yFract="0.10736405"
                           z3="2.86659"
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                     <atom elementType="Cu"
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                           xFract="0.56073835"
                           y3="12.24453"
                           yFract="0.95027674"
                           z3="12.08718"
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                     <atom elementType="Cu"
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                           xFract="0.40207989"
                           y3="11.61767"
                           yFract="0.90162722"
                           z3="9.44081"
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                     <atom elementType="Cu"
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                           xFract="0.57076534"
                           y3="9.90765"
                           yFract="0.76891554"
                           z3="9.3662"
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                     <atom elementType="Cu"
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                           xFract="0.38749807"
                           y3="10.12167"
                           yFract="0.78552526"
                           z3="11.71315"
                           zFract="0.90903726"/>
                     <atom elementType="Cu"
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                           x3="7.19992"
                           xFract="0.55877331"
                           y3="12.05582"
                           yFract="0.93563128"
                           z3="7.56945"
                           zFract="0.58745189"/>
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                           x3="5.34516"
                           xFract="0.4148286"
                           y3="11.77173"
                           yFract="0.91358355"
                           z3="5.38209"
                           zFract="0.41769467"/>
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                           id="a11"
                           x3="7.55368"
                           xFract="0.58622801"
                           y3="9.56233"
                           yFract="0.74211585"
                           z3="5.12941"
                           zFract="0.39808462"/>
                     <atom elementType="Cu"
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                           xFract="0.45064869"
                           y3="9.3368"
                           yFract="0.72461286"
                           z3="7.64075"
                           zFract="0.59298536"/>
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                           xFract="0.5995743"
                           y3="11.26862"
                           yFract="0.87453806"
                           z3="3.35199"
                           zFract="0.26014213"/>
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                           xFract="0.42806935"
                           y3="11.90325"
                           yFract="0.92379059"
                           z3="0.9045"
                           zFract="0.07019668"/>
                     <atom elementType="Cu"
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                           x3="11.84203"
                           xFract="0.91903941"
                           y3="3.45633"
                           yFract="0.26823978"
                           z3="3.44675"
                           zFract="0.26749629"/>
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                           y3="9.55383"
                           yFract="0.74145618"
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                           y3="7.5602"
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                           zFract="0.89583765"/>
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                           y3="7.56349"
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                           z3="9.90485"
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                           y3="5.2756"
                           yFract="0.40943017"
                           z3="9.24682"
                           zFract="0.71762967"/>
                     <atom elementType="Cu"
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                           xFract="0.42507134"
                           y3="5.44973"
                           yFract="0.4229441"
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                           zFract="0.88393099"/>
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                           xFract="0.57139163"
                           y3="7.54784"
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                           z3="7.57743"
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                           y3="5.31858"
                           yFract="0.41276577"
                           z3="5.17484"
                           zFract="0.40161036"/>
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                           xFract="0.42458861"
                           y3="5.15961"
                           yFract="0.40042839"
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                           zFract="0.55968831"/>
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                           xFract="0.60851167"
                           y3="7.49039"
                           yFract="0.58131618"
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                           xFract="0.39879396"
                           y3="7.69712"
                           yFract="0.59736014"
                           z3="1.11499"
                           zFract="0.08653244"/>
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                           xFract="0.59594611"
                           y3="5.08342"
                           yFract="0.39451541"
                           z3="0.94745"
                           zFract="0.07352995"/>
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                           x3="5.36671"
                           xFract="0.41650106"
                           y3="5.19711"
                           yFract="0.4033387"
                           z3="3.07577"
                           zFract="0.23870518"/>
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                           x3="7.29925"
                           xFract="0.56648214"
                           y3="2.88438"
                           yFract="0.22385173"
                           z3="12.15284"
                           zFract="0.94316084"/>
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                           x3="5.76754"
                           xFract="0.44760878"
                           y3="3.4689"
                           yFract="0.26921531"
                           z3="9.42412"
                           zFract="0.73138961"/>
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                           id="a30"
                           x3="5.85673"
                           xFract="0.45453066"
                           y3="9.10997"
                           yFract="0.70700897"
                           z3="3.04448"
                           zFract="0.23627681"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.4350"
                           xFract="0.73223399"
                           y3="0.77825"
                           yFract="0.06039863"
                           z3="7.74274"
                           zFract="0.60090063"/>
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                           id="a32"
                           x3="12.07962"
                           xFract="0.93747836"
                           y3="0.65609"
                           yFract="0.05091801"
                           z3="5.36231"
                           zFract="0.41615958"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49042"
                           xFract="0.73653504"
                           y3="2.96976"
                           yFract="0.23047792"
                           z3="5.76032"
                           zFract="0.44704845"/>
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                           x3="11.5858"
                           xFract="0.89915385"
                           y3="11.52144"
                           yFract="0.89415898"
                           z3="11.85272"
                           zFract="0.91986905"/>
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                           xFract="0.78233401"
                           y3="11.83026"
                           yFract="0.91812596"
                           z3="9.4768"
                           zFract="0.73547801"/>
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                           xFract="0.91174889"
                           y3="9.71833"
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                           xFract="0.75117506"
                           y3="9.63003"
                           yFract="0.74736993"
                           z3="12.00369"
                           zFract="0.93158557"/>
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                           xFract="0.92022682"
                           y3="11.65404"
                           yFract="0.90444984"
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                           zFract="0.60070428"/>
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                           xFract="0.9244068"
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                     <atom elementType="Cu"
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                           z3="3.10259"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="9.68185"
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                           z3="12.0598"
                           zFract="0.93594017"/>
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                           xFract="0.907378"
                           y3="3.02236"
                           yFract="0.23456012"
                           z3="7.32017"
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                           xFract="0.57917341"
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                           xFract="0.09453929"
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                           yFract="0.76582129"
                           z3="11.97448"
                           zFract="0.92931863"/>
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                           xFract="0.09960788"
                           y3="7.42634"
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                           z3="1.40911"
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                           xFract="0.25141508"
                           y3="11.64468"
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                           z3="7.72078"
                           zFract="0.59919635"/>
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                           id="a70"
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                           yFract="0.40959935"
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                           yFract="0.5858322"
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                           xFract="0.57994639"
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                           xFract="0.39868608"
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                           yFract="0.59753708"
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                           yFract="0.40329446"
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                           y3="2.88076"
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                           xFract="0.45480384"
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                           xFract="0.73185681"
                           y3="0.77083"
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                           z3="7.7476"
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                           xFract="0.93774611"
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                           xFract="0.73638137"
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                           xFract="0.89892646"
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                           xFract="0.78258313"
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                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
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                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
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                     <bond atomRefs2="a92 a151" order="S"/>
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                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a99" order="S"/>
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                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a126" order="S"/>
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                     <bond atomRefs2="a99 a147" order="S"/>
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                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
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                     <bond atomRefs2="a103 a105" order="S"/>
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                     <bond atomRefs2="a104 a119" order="S"/>
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                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
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                  <formula concise="Cu108O54">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.22428"
                           xFract="0.09501425"
                           y3="0.70859"
                           yFract="0.05499244"
                           z3="3.09035"
                           zFract="0.2398367"/>
                     <atom elementType="Cu"
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                           x3="9.70124"
                           xFract="0.75289641"
                           y3="3.49726"
                           yFract="0.27141628"
                           z3="0.99621"
                           zFract="0.07731413"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.66539"
                           xFract="0.90533069"
                           y3="1.50856"
                           yFract="0.11707673"
                           z3="0.80674"
                           zFract="0.06260969"/>
                     <atom elementType="Cu"
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                           x3="9.3804"
                           xFract="0.72799658"
                           y3="1.3805"
                           yFract="0.10713821"
                           z3="2.86413"
                           zFract="0.22228016"/>
                     <atom elementType="Cu"
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                           x3="7.21518"
                           xFract="0.55995761"
                           y3="12.25237"
                           yFract="0.95088519"
                           z3="12.08659"
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                     <atom elementType="Cu"
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                           x3="5.17851"
                           xFract="0.40189518"
                           y3="11.61865"
                           yFract="0.90170328"
                           z3="9.43588"
                           zFract="0.73230228"/>
                     <atom elementType="Cu"
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                           x3="7.35817"
                           xFract="0.57105481"
                           y3="9.90885"
                           yFract="0.76900867"
                           z3="9.36154"
                           zFract="0.72653289"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.98918"
                           xFract="0.38720161"
                           y3="10.13151"
                           yFract="0.78628892"
                           z3="11.7135"
                           zFract="0.90906442"/>
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                           x3="7.2019"
                           xFract="0.55892697"
                           y3="12.06011"
                           yFract="0.93596422"
                           z3="7.57593"
                           zFract="0.58795479"/>
                     <atom elementType="Cu"
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                           xFract="0.41517939"
                           y3="11.76973"
                           yFract="0.91342834"
                           z3="5.38359"
                           zFract="0.41781108"/>
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                           x3="7.55613"
                           xFract="0.58641815"
                           y3="9.55747"
                           yFract="0.74173867"
                           z3="5.12069"
                           zFract="0.39740787"/>
                     <atom elementType="Cu"
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                           x3="5.81263"
                           xFract="0.45110813"
                           y3="9.3323"
                           yFract="0.72426362"
                           z3="7.6383"
                           zFract="0.59279522"/>
                     <atom elementType="Cu"
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                           xFract="0.60012842"
                           y3="11.26209"
                           yFract="0.87403128"
                           z3="3.35232"
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                     <atom elementType="Cu"
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                           x3="5.51594"
                           xFract="0.42808254"
                           y3="11.90404"
                           yFract="0.9238519"
                           z3="0.9020"
                           zFract="0.07000266"/>
                     <atom elementType="Cu"
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                           x3="11.84132"
                           xFract="0.91898431"
                           y3="3.46427"
                           yFract="0.26885599"
                           z3="3.44909"
                           zFract="0.26767789"/>
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                           xFract="0.59642418"
                           y3="9.55108"
                           yFract="0.74124276"
                           z3="1.0804"
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                           x3="7.43802"
                           xFract="0.57725183"
                           y3="7.55355"
                           yFract="0.58621792"
                           z3="11.53049"
                           zFract="0.89486133"/>
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                           xFract="0.39457362"
                           y3="7.56574"
                           yFract="0.58716396"
                           z3="9.90723"
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                           xFract="0.57300589"
                           y3="5.28002"
                           yFract="0.4097732"
                           z3="9.24051"
                           zFract="0.71713996"/>
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                           x3="5.4803"
                           xFract="0.42531658"
                           y3="5.44586"
                           yFract="0.42264375"
                           z3="11.38388"
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                           xFract="0.57146924"
                           y3="7.54921"
                           yFract="0.5858811"
                           z3="7.57767"
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                           xFract="0.57987499"
                           y3="5.31974"
                           yFract="0.4128558"
                           z3="5.17328"
                           zFract="0.40148929"/>
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                           id="a23"
                           x3="5.46947"
                           xFract="0.42447608"
                           y3="5.15339"
                           yFract="0.39994566"
                           z3="7.21059"
                           zFract="0.55960139"/>
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                           x3="7.84372"
                           xFract="0.60873751"
                           y3="7.48621"
                           yFract="0.58099178"
                           z3="2.80334"
                           zFract="0.21756236"/>
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                           id="a25"
                           x3="5.13606"
                           xFract="0.39860071"
                           y3="7.70136"
                           yFract="0.5976892"
                           z3="1.11272"
                           zFract="0.08635627"/>
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                           xFract="0.59646376"
                           y3="5.07454"
                           yFract="0.39382625"
                           z3="0.9384"
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                           xFract="0.41667723"
                           y3="5.19611"
                           yFract="0.40326109"
                           z3="3.07106"
                           zFract="0.23833964"/>
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                           id="a28"
                           x3="7.29328"
                           xFract="0.56601881"
                           y3="2.87713"
                           yFract="0.22328907"
                           z3="12.1555"
                           zFract="0.94336728"/>
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                           id="a29"
                           x3="5.76719"
                           xFract="0.44758162"
                           y3="3.4679"
                           yFract="0.26913771"
                           z3="9.42798"
                           zFract="0.73168918"/>
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                           id="a30"
                           x3="5.86371"
                           xFract="0.45507237"
                           y3="9.09889"
                           yFract="0.70614907"
                           z3="3.04296"
                           zFract="0.23615885"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.42547"
                           xFract="0.73149438"
                           y3="0.76349"
                           yFract="0.05925313"
                           z3="7.75231"
                           zFract="0.60164334"/>
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                           id="a32"
                           x3="12.0864"
                           xFract="0.93800455"
                           y3="0.64526"
                           yFract="0.05007751"
                           z3="5.36142"
                           zFract="0.41609051"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.48657"
                           xFract="0.73623625"
                           y3="2.96403"
                           yFract="0.23003323"
                           z3="5.76569"
                           zFract="0.4474652"/>
                     <atom elementType="Cu"
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                           xFract="0.89871303"
                           y3="11.51513"
                           yFract="0.89366927"
                           z3="11.84987"
                           zFract="0.91964786"/>
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                           xFract="0.78282604"
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                           yFract="0.91830679"
                           z3="9.4712"
                           zFract="0.73504341"/>
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                           yFract="0.90588947"
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                     <atom elementType="Cu"
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                           xFract="0.93405351"
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                           yFract="0.77927702"
                           z3="0.97566"
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                     <atom elementType="Cu"
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                           xFract="0.7572386"
                           y3="9.49434"
                           yFract="0.73683926"
                           z3="3.09491"
                           zFract="0.2401906"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.9473"
                           xFract="0.92720924"
                           y3="7.43897"
                           yFract="0.57732556"
                           z3="11.90908"
                           zFract="0.92424305"/>
                     <atom elementType="Cu"
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                           x3="9.4736"
                           xFract="0.73522967"
                           y3="7.27547"
                           yFract="0.56463661"
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                           zFract="0.73768131"/>
                     <atom elementType="Cu"
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                           x3="11.79603"
                           xFract="0.91546943"
                           y3="5.26592"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.22912"
                           xFract="0.09538987"
                           y3="0.71123"
                           yFract="0.05519733"
                           z3="3.08718"
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                     <atom elementType="Cu"
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                           x3="9.70305"
                           xFract="0.75303688"
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                           yFract="0.27169257"
                           z3="0.99529"
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                     <atom elementType="Cu"
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                           x3="11.66528"
                           xFract="0.90532215"
                           y3="1.51338"
                           yFract="0.1174508"
                           z3="0.80611"
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                     <atom elementType="Cu"
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                           xFract="0.72773659"
                           y3="1.37878"
                           yFract="0.10700472"
                           z3="2.86305"
                           zFract="0.22219635"/>
                     <atom elementType="Cu"
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                           yFract="0.95118398"
                           z3="12.08608"
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                     <atom elementType="Cu"
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                           xFract="0.4018168"
                           y3="11.61926"
                           yFract="0.90175062"
                           z3="9.43355"
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                           xFract="0.57119917"
                           y3="9.9096"
                           yFract="0.76906687"
                           z3="9.35956"
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                     <atom elementType="Cu"
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                           xFract="0.38707588"
                           y3="10.13653"
                           yFract="0.78667852"
                           z3="11.7137"
                           zFract="0.90907994"/>
                     <atom elementType="Cu"
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                           xFract="0.55901312"
                           y3="12.06199"
                           yFract="0.93611013"
                           z3="7.57916"
                           zFract="0.58820546"/>
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                           xFract="0.41536332"
                           y3="11.76878"
                           yFract="0.91335461"
                           z3="5.38436"
                           zFract="0.41787084"/>
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                           id="a11"
                           x3="7.5571"
                           xFract="0.58649343"
                           y3="9.55529"
                           yFract="0.74156949"
                           z3="5.11664"
                           zFract="0.39709356"/>
                     <atom elementType="Cu"
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                           xFract="0.45131845"
                           y3="9.33028"
                           yFract="0.72410685"
                           z3="7.63686"
                           zFract="0.59268346"/>
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                           xFract="0.60040781"
                           y3="11.25909"
                           yFract="0.87379845"
                           z3="3.35238"
                           zFract="0.2601724"/>
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                           xFract="0.42807866"
                           y3="11.90444"
                           yFract="0.92388295"
                           z3="0.90085"
                           zFract="0.06991341"/>
                     <atom elementType="Cu"
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                           xFract="0.91895404"
                           y3="3.46831"
                           yFract="0.26916952"
                           z3="3.45018"
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                     <atom elementType="Cu"
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                           y3="9.54975"
                           yFract="0.74113954"
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                           yFract="0.58725709"
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                           y3="5.2823"
                           yFract="0.40995014"
                           z3="9.23736"
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                           y3="5.44379"
                           yFract="0.4224831"
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                     <atom elementType="Cu"
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                           y3="5.32042"
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                           z3="5.17261"
                           zFract="0.40143729"/>
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                           y3="7.48381"
                           yFract="0.58080552"
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                           y3="7.70302"
                           yFract="0.59781802"
                           z3="1.1118"
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                           xFract="0.59671599"
                           y3="5.07024"
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                           z3="0.93383"
                           zFract="0.07247293"/>
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                           x3="5.37031"
                           xFract="0.41678045"
                           y3="5.1958"
                           yFract="0.40323703"
                           z3="3.06855"
                           zFract="0.23814484"/>
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                           id="a28"
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                           xFract="0.56578288"
                           y3="2.87347"
                           yFract="0.22300502"
                           z3="12.15663"
                           zFract="0.94345497"/>
                     <atom elementType="Cu"
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                           xFract="0.44754902"
                           y3="3.46714"
                           yFract="0.26907872"
                           z3="9.43024"
                           zFract="0.73186457"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.86711"
                           xFract="0.45533623"
                           y3="9.09341"
                           yFract="0.70572378"
                           z3="3.04228"
                           zFract="0.23610608"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.42098"
                           xFract="0.73114592"
                           y3="0.75622"
                           yFract="0.05868892"
                           z3="7.75685"
                           zFract="0.60199568"/>
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                           id="a32"
                           x3="12.08961"
                           xFract="0.93825367"
                           y3="0.6400"
                           yFract="0.04966929"
                           z3="5.36115"
                           zFract="0.41606956"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.48482"
                           xFract="0.73610043"
                           y3="2.96103"
                           yFract="0.2298004"
                           z3="5.76839"
                           zFract="0.44767475"/>
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                           id="a34"
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                           xFract="0.89851513"
                           y3="11.51229"
                           yFract="0.89344886"
                           z3="11.84858"
                           zFract="0.91954775"/>
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                           xFract="0.78306352"
                           y3="11.83387"
                           yFract="0.91840613"
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                           zFract="0.73482067"/>
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                           y3="9.71867"
                           yFract="0.75424913"
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                           y3="9.62713"
                           yFract="0.74714487"
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                           zFract="0.93176717"/>
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                           y3="11.63964"
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                           zFract="0.56762608"/>
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                           zFract="0.08245335"/>
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                           zFract="0.6070992"/>
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                           z3="5.20879"
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                           y3="3.02217"
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                           yFract="0.57640125"
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                           xFract="0.25117682"
                           y3="11.63392"
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                           xFract="0.577175"
                           y3="7.54721"
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                     <atom elementType="Cu"
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                           yFract="0.58735488"
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                           xFract="0.57313937"
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                           yFract="0.41013019"
                           z3="9.2342"
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                           xFract="0.42557191"
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                           yFract="0.42231547"
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                           zFract="0.88305013"/>
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                           yFract="0.58595638"
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                           xFract="0.57972288"
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                           yFract="0.412966"
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                           xFract="0.42436045"
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                           yFract="0.39949088"
                           z3="7.20967"
                           zFract="0.55952999"/>
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                           xFract="0.60890049"
                           y3="7.48118"
                           yFract="0.58060141"
                           z3="2.79248"
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                           xFract="0.39849904"
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                           yFract="0.59792357"
                           z3="1.11104"
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                           xFract="0.59696511"
                           y3="5.06602"
                           yFract="0.39316503"
                           z3="0.92922"
                           zFract="0.07211515"/>
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                           xFract="0.41689375"
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                           yFract="0.40322306"
                           z3="3.06596"
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                           xFract="0.56554385"
                           y3="2.86977"
                           yFract="0.22271787"
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                           zFract="0.94353258"/>
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                           xFract="0.44750478"
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                           yFract="0.26900655"
                           z3="9.43273"
                           zFract="0.73205782"/>
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                           xFract="0.45559544"
                           y3="9.08797"
                           yFract="0.70530159"
                           z3="3.04166"
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                           xFract="0.73081298"
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                           yFract="0.05813092"
                           z3="7.76121"
                           zFract="0.60233405"/>
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                           xFract="0.93849193"
                           y3="0.63485"
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                           z3="5.3610"
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                           xFract="0.73597316"
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                           z3="5.77112"
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                           xFract="0.89833198"
                           y3="11.50966"
                           yFract="0.89324475"
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                           xFract="0.78329635"
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                           yFract="0.91851168"
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                           xFract="0.91108069"
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                           z3="9.59249"
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                           xFract="0.75158949"
                           y3="9.62591"
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                           y3="10.0983"
                           yFract="0.78371155"
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                           xFract="0.74732647"
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                           xFract="0.92406921"
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                     <bond atomRefs2="a89 a92" order="S"/>
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                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
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                     <bond atomRefs2="a95 a139" order="S"/>
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                     <bond atomRefs2="a103 a105" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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                     <atomArray count="108 54" elementType="Cu O"/>
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               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.23886"
                           xFract="0.09614578"
                           y3="0.71707"
                           yFract="0.05565056"
                           z3="3.08089"
                           zFract="0.23910253"/>
                     <atom elementType="Cu"
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                           x3="9.70705"
                           xFract="0.75334732"
                           y3="3.50769"
                           yFract="0.27222574"
                           z3="0.99345"
                           zFract="0.07709993"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.66539"
                           xFract="0.90533069"
                           y3="1.52282"
                           yFract="0.11818342"
                           z3="0.8050"
                           zFract="0.06247465"/>
                     <atom elementType="Cu"
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                           x3="9.37058"
                           xFract="0.72723446"
                           y3="1.37487"
                           yFract="0.10670128"
                           z3="2.86115"
                           zFract="0.22204889"/>
                     <atom elementType="Cu"
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                           xFract="0.55878184"
                           y3="12.26385"
                           yFract="0.95177613"
                           z3="12.08467"
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                     <atom elementType="Cu"
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                           x3="5.17587"
                           xFract="0.4016903"
                           y3="11.62073"
                           yFract="0.9018647"
                           z3="9.42912"
                           zFract="0.73177765"/>
                     <atom elementType="Cu"
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                           x3="7.36375"
                           xFract="0.57148787"
                           y3="9.9114"
                           yFract="0.76920657"
                           z3="9.35631"
                           zFract="0.72612699"/>
                     <atom elementType="Cu"
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                           x3="4.9849"
                           xFract="0.38686944"
                           y3="10.14679"
                           yFract="0.78747478"
                           z3="11.71415"
                           zFract="0.90911487"/>
                     <atom elementType="Cu"
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                           xFract="0.55920248"
                           y3="12.06515"
                           yFract="0.93635537"
                           z3="7.58557"
                           zFract="0.58870293"/>
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                           x3="5.35699"
                           xFract="0.4157467"
                           y3="11.76701"
                           yFract="0.91321724"
                           z3="5.38597"
                           zFract="0.41799579"/>
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                           x3="7.55849"
                           xFract="0.5866013"
                           y3="9.55142"
                           yFract="0.74126914"
                           z3="5.10917"
                           zFract="0.39651382"/>
                     <atom elementType="Cu"
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                           x3="5.82027"
                           xFract="0.45170106"
                           y3="9.32669"
                           yFract="0.72382824"
                           z3="7.63358"
                           zFract="0.59242891"/>
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                           x3="7.74369"
                           xFract="0.60097435"
                           y3="11.2536"
                           yFract="0.87337238"
                           z3="3.35229"
                           zFract="0.26016541"/>
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                           xFract="0.42804606"
                           y3="11.90524"
                           yFract="0.92394503"
                           z3="0.89873"
                           zFract="0.06974888"/>
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                           x3="11.84004"
                           xFract="0.91888497"
                           y3="3.47648"
                           yFract="0.26980358"
                           z3="3.45214"
                           zFract="0.2679146"/>
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                           x3="7.69055"
                           xFract="0.59685025"
                           y3="9.54718"
                           yFract="0.74094008"
                           z3="1.08007"
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                           x3="7.43686"
                           xFract="0.57716181"
                           y3="7.54417"
                           yFract="0.58548995"
                           z3="11.51271"
                           zFract="0.89348146"/>
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                           xFract="0.39411107"
                           y3="7.5695"
                           yFract="0.58745577"
                           z3="9.91003"
                           zFract="0.76910024"/>
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                           x3="7.38607"
                           xFract="0.57322008"
                           y3="5.28699"
                           yFract="0.41031413"
                           z3="9.23101"
                           zFract="0.71640268"/>
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                           id="a20"
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                           xFract="0.42570617"
                           y3="5.4394"
                           yFract="0.4221424"
                           z3="11.37554"
                           zFract="0.88283593"/>
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                           y3="7.5505"
                           yFract="0.58598121"
                           z3="7.57717"
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                           xFract="0.57964217"
                           y3="5.32198"
                           yFract="0.41302964"
                           z3="5.17148"
                           zFract="0.4013496"/>
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                           x3="5.46725"
                           xFract="0.42430379"
                           y3="5.14478"
                           yFract="0.39927745"
                           z3="7.20925"
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                           xFract="0.60895869"
                           y3="7.47833"
                           yFract="0.58038022"
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                           xFract="0.39848275"
                           y3="7.70542"
                           yFract="0.59800428"
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                           y3="5.06186"
                           yFract="0.39284218"
                           z3="0.92456"
                           zFract="0.0717535"/>
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                           x3="5.37334"
                           xFract="0.4170156"
                           y3="5.19555"
                           yFract="0.40321763"
                           z3="3.06328"
                           zFract="0.23773585"/>
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                           id="a28"
                           x3="7.28405"
                           xFract="0.56530249"
                           y3="2.86604"
                           yFract="0.22242839"
                           z3="12.1585"
                           zFract="0.9436001"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.76546"
                           xFract="0.44744735"
                           y3="3.46511"
                           yFract="0.26892118"
                           z3="9.43545"
                           zFract="0.73226891"/>
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                           id="a30"
                           x3="5.87375"
                           xFract="0.45585155"
                           y3="9.08255"
                           yFract="0.70488096"
                           z3="3.04107"
                           zFract="0.23601217"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.41262"
                           xFract="0.73049712"
                           y3="0.74193"
                           yFract="0.0575799"
                           z3="7.76537"
                           zFract="0.6026569"/>
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                           x3="12.09561"
                           xFract="0.93871932"
                           y3="0.62981"
                           yFract="0.04887846"
                           z3="5.36099"
                           zFract="0.41605714"/>
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                           xFract="0.73585519"
                           y3="2.95467"
                           yFract="0.22930682"
                           z3="5.77388"
                           zFract="0.44810081"/>
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                           x3="11.57306"
                           xFract="0.89816512"
                           y3="11.50726"
                           yFract="0.89305849"
                           z3="11.84628"
                           zFract="0.91936925"/>
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                           xFract="0.78352374"
                           y3="11.83667"
                           yFract="0.91862343"
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                           zFract="0.73436123"/>
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                           y3="9.71846"
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                           yFract="0.90533767"
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                           x3="12.04415"
                           xFract="0.9347256"
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                           yFract="0.77970464"
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                     <atom elementType="Cu"
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                           x3="9.77072"
                           xFract="0.75828864"
                           y3="9.49764"
                           yFract="0.73709537"
                           z3="3.08318"
                           zFract="0.23928025"/>
                     <atom elementType="Cu"
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                           x3="11.94783"
                           xFract="0.92725037"
                           y3="7.42984"
                           yFract="0.576617"
                           z3="11.89925"
                           zFract="0.92348016"/>
                     <atom elementType="Cu"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.24375"
                           xFract="0.09652528"
                           y3="0.72024"
                           yFract="0.05589658"
                           z3="3.07778"
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                     <atom elementType="Cu"
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                           xFract="0.75351495"
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                           yFract="0.27248417"
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                     <atom elementType="Cu"
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                           x3="11.66562"
                           xFract="0.90534854"
                           y3="1.52746"
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                           z3="0.8045"
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                     <atom elementType="Cu"
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                           y3="1.37268"
                           yFract="0.10653131"
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                     <atom elementType="Cu"
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                           y3="12.26766"
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                           z3="12.08378"
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                     <atom elementType="Cu"
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                           xFract="0.40164218"
                           y3="11.62159"
                           yFract="0.90193145"
                           z3="9.42702"
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                           xFract="0.571633"
                           y3="9.91247"
                           yFract="0.76928961"
                           z3="9.35504"
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                           xFract="0.38678718"
                           y3="10.15207"
                           yFract="0.78788455"
                           z3="11.71441"
                           zFract="0.90913505"/>
                     <atom elementType="Cu"
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                           xFract="0.55930415"
                           y3="12.06642"
                           yFract="0.93645393"
                           z3="7.58875"
                           zFract="0.58894973"/>
                     <atom elementType="Cu"
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                           xFract="0.41594538"
                           y3="11.76621"
                           yFract="0.91315515"
                           z3="5.3868"
                           zFract="0.41806021"/>
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                           x3="7.55891"
                           xFract="0.5866339"
                           y3="9.54974"
                           yFract="0.74113876"
                           z3="5.10574"
                           zFract="0.39624763"/>
                     <atom elementType="Cu"
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                           xFract="0.4518718"
                           y3="9.32511"
                           yFract="0.72370562"
                           z3="7.63173"
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                           y3="11.25109"
                           yFract="0.87317758"
                           z3="3.35214"
                           zFract="0.26015377"/>
                     <atom elementType="Cu"
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                           xFract="0.4280158"
                           y3="11.90566"
                           yFract="0.92397763"
                           z3="0.89776"
                           zFract="0.0696736"/>
                     <atom elementType="Cu"
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                           xFract="0.91884306"
                           y3="3.48062"
                           yFract="0.27012488"
                           z3="3.45298"
                           zFract="0.26797979"/>
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                           y3="9.54595"
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                           zFract="0.08381615"/>
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                           y3="7.57086"
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                           z3="9.91079"
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                           y3="5.28941"
                           yFract="0.41050194"
                           z3="9.22779"
                           zFract="0.71615278"/>
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                           y3="5.43709"
                           yFract="0.42196313"
                           z3="11.37279"
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                           z3="7.57674"
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                           y3="5.32286"
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                           y3="5.14215"
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                           z3="7.20884"
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                           y3="7.47525"
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                           y3="7.70617"
                           yFract="0.59806249"
                           z3="1.10994"
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                           xFract="0.59745482"
                           y3="5.05777"
                           yFract="0.39252476"
                           z3="0.91983"
                           zFract="0.07138641"/>
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                           xFract="0.41714521"
                           y3="5.19558"
                           yFract="0.40321995"
                           z3="3.06053"
                           zFract="0.23752243"/>
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                           id="a28"
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                           xFract="0.56505725"
                           y3="2.86227"
                           yFract="0.22213581"
                           z3="12.15925"
                           zFract="0.94365831"/>
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                           xFract="0.44737828"
                           y3="3.46383"
                           yFract="0.26882184"
                           z3="9.43839"
                           zFract="0.73249708"/>
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                           id="a30"
                           x3="5.87701"
                           xFract="0.45610456"
                           y3="9.07714"
                           yFract="0.7044611"
                           z3="3.04053"
                           zFract="0.23597026"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.40877"
                           xFract="0.73019832"
                           y3="0.73492"
                           yFract="0.05703587"
                           z3="7.76933"
                           zFract="0.60296423"/>
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                           id="a32"
                           x3="12.09841"
                           xFract="0.93893662"
                           y3="0.62487"
                           yFract="0.04849508"
                           z3="5.36112"
                           zFract="0.41606723"/>
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                           id="a33"
                           x3="9.48025"
                           xFract="0.73574576"
                           y3="2.95129"
                           yFract="0.2290445"
                           z3="5.77668"
                           zFract="0.44831812"/>
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                           x3="11.57111"
                           xFract="0.89801378"
                           y3="11.50509"
                           yFract="0.89289008"
                           z3="11.84529"
                           zFract="0.91929242"/>
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                           xFract="0.78374803"
                           y3="11.8382"
                           yFract="0.91874217"
                           z3="9.45935"
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                           y3="9.71822"
                           yFract="0.7542142"
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                           y3="9.62307"
                           yFract="0.74682978"
                           z3="12.00908"
                           zFract="0.93200387"/>
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                           y3="11.6261"
                           yFract="0.90228146"
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                           zFract="0.60122968"/>
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                           zFract="0.08269549"/>
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                           z3="2.97017"
                           zFract="0.23050974"/>
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                           z3="9.6937"
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                           xFract="0.90716613"
                           y3="3.02223"
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                           yFract="0.57655646"
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                           xFract="0.25096573"
                           y3="11.62362"
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                           xFract="0.57718975"
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                     <atom elementType="Cu"
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                           y3="7.57225"
                           yFract="0.58766919"
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                           xFract="0.57340945"
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                           yFract="0.41069363"
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                           zFract="0.71589978"/>
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                           yFract="0.4217792"
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                           xFract="0.57170595"
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                           yFract="0.58600294"
                           z3="7.57616"
                           zFract="0.58797264"/>
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                           xFract="0.57946988"
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                           xFract="0.42419592"
                           y3="5.13967"
                           yFract="0.39888088"
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                           zFract="0.55943298"/>
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                           xFract="0.60902931"
                           y3="7.47193"
                           yFract="0.57988353"
                           z3="2.77497"
                           zFract="0.21536061"/>
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                           xFract="0.39851845"
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                           yFract="0.59809586"
                           z3="1.10961"
                           zFract="0.08611491"/>
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                           xFract="0.59769696"
                           y3="5.05372"
                           yFract="0.39221045"
                           z3="0.91502"
                           zFract="0.07101312"/>
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                           xFract="0.41728335"
                           y3="5.19571"
                           yFract="0.40323004"
                           z3="3.0577"
                           zFract="0.23730279"/>
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                           xFract="0.56480812"
                           y3="2.85845"
                           yFract="0.22183935"
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                           xFract="0.44729602"
                           y3="3.46237"
                           yFract="0.26870853"
                           z3="9.44157"
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                           xFract="0.45635678"
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                           z3="3.04003"
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                     <atom elementType="Cu"
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                           xFract="0.72991816"
                           y3="0.7280"
                           yFract="0.05649882"
                           z3="7.77307"
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                     <atom elementType="Cu"
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                           xFract="0.93914151"
                           y3="0.62003"
                           yFract="0.04811945"
                           z3="5.3614"
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                           xFract="0.73564487"
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                           yFract="0.22877132"
                           z3="5.77953"
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                     <atom elementType="Cu"
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                           xFract="0.89787952"
                           y3="11.50315"
                           yFract="0.89273952"
                           z3="11.84442"
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                           xFract="0.78396921"
                           y3="11.83983"
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                           z3="9.45621"
                           zFract="0.73388006"/>
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                           xFract="0.75184715"
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                           yFract="0.90194619"
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                           xFract="0.92662795"
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                           yFract="0.78417099"
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                           yFract="0.77167839"
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a91 a148" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
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                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a99" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a126" order="S"/>
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                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a105" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
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                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.25353"
                           xFract="0.09728429"
                           y3="0.72702"
                           yFract="0.05642276"
                           z3="3.07171"
                           zFract="0.23839009"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.71386"
                           xFract="0.75387583"
                           y3="3.51757"
                           yFract="0.27299251"
                           z3="0.99034"
                           zFract="0.07685857"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.66642"
                           xFract="0.90541063"
                           y3="1.5366"
                           yFract="0.11925286"
                           z3="0.80359"
                           zFract="0.06236523"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.36155"
                           xFract="0.72653366"
                           y3="1.36785"
                           yFract="0.10615647"
                           z3="2.85885"
                           zFract="0.22187039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18464"
                           xFract="0.55758745"
                           y3="12.27529"
                           yFract="0.95266397"
                           z3="12.08159"
                           zFract="0.93763125"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.17438"
                           xFract="0.40157466"
                           y3="11.62358"
                           yFract="0.90208589"
                           z3="9.42303"
                           zFract="0.73130502"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.36939"
                           xFract="0.57192558"
                           y3="9.91493"
                           yFract="0.76948052"
                           z3="9.35318"
                           zFract="0.72588408"/>
                     <atom elementType="Cu"
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                           x3="4.98229"
                           xFract="0.38666689"
                           y3="10.16297"
                           yFract="0.78873048"
                           z3="11.71502"
                           zFract="0.90918239"/>
                     <atom elementType="Cu"
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                           x3="7.20956"
                           xFract="0.55952145"
                           y3="12.06831"
                           yFract="0.93660061"
                           z3="7.59504"
                           zFract="0.58943788"/>
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                           x3="5.36485"
                           xFract="0.41635671"
                           y3="11.76481"
                           yFract="0.9130465"
                           z3="5.38851"
                           zFract="0.41819292"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.55917"
                           xFract="0.58665408"
                           y3="9.54686"
                           yFract="0.74091525"
                           z3="5.09949"
                           zFract="0.39576258"/>
                     <atom elementType="Cu"
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                           x3="5.82635"
                           xFract="0.45217292"
                           y3="9.32237"
                           yFract="0.72349297"
                           z3="7.62759"
                           zFract="0.59196403"/>
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                           x3="7.75495"
                           xFract="0.60184822"
                           y3="11.24654"
                           yFract="0.87282447"
                           z3="3.35157"
                           zFract="0.26010954"/>
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                           x3="5.51394"
                           xFract="0.42792732"
                           y3="11.90658"
                           yFract="0.92404903"
                           z3="0.89599"
                           zFract="0.06953623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.8382"
                           xFract="0.91874217"
                           y3="3.48897"
                           yFract="0.27077291"
                           z3="3.4543"
                           zFract="0.26808223"/>
                     <atom elementType="Cu"
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                           x3="7.69554"
                           xFract="0.59723751"
                           y3="9.54359"
                           yFract="0.74066147"
                           z3="1.0799"
                           zFract="0.08380917"/>
                     <atom elementType="Cu"
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                           x3="7.43778"
                           xFract="0.57723321"
                           y3="7.53566"
                           yFract="0.58482951"
                           z3="11.49634"
                           zFract="0.89221101"/>
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                           x3="5.07261"
                           xFract="0.39367647"
                           y3="7.57369"
                           yFract="0.58778095"
                           z3="9.91204"
                           zFract="0.76925624"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.38992"
                           xFract="0.57351888"
                           y3="5.29441"
                           yFract="0.41088998"
                           z3="9.22122"
                           zFract="0.71564289"/>
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                           id="a20"
                           x3="5.49098"
                           xFract="0.42614544"
                           y3="5.43229"
                           yFract="0.42159061"
                           z3="11.36721"
                           zFract="0.88218946"/>
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                           x3="7.36726"
                           xFract="0.57176027"
                           y3="7.55072"
                           yFract="0.58599829"
                           z3="7.57543"
                           zFract="0.58791599"/>
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                           id="a22"
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                           xFract="0.57937752"
                           y3="5.32487"
                           yFract="0.41325393"
                           z3="5.17033"
                           zFract="0.40126035"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46524"
                           xFract="0.4241478"
                           y3="5.13734"
                           yFract="0.39870005"
                           z3="7.20798"
                           zFract="0.55939883"/>
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                           x3="7.84765"
                           xFract="0.60904251"
                           y3="7.46837"
                           yFract="0.57960725"
                           z3="2.76877"
                           zFract="0.21487944"/>
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                           id="a25"
                           x3="5.13567"
                           xFract="0.39857044"
                           y3="7.70674"
                           yFract="0.59810673"
                           z3="1.10942"
                           zFract="0.08610016"/>
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                           id="a26"
                           x3="7.70456"
                           xFract="0.59793754"
                           y3="5.04971"
                           yFract="0.39189924"
                           z3="0.91011"
                           zFract="0.07063206"/>
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                           x3="5.37867"
                           xFract="0.41742925"
                           y3="5.19592"
                           yFract="0.40324634"
                           z3="3.0548"
                           zFract="0.23707773"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.27442"
                           xFract="0.56455512"
                           y3="2.85457"
                           yFract="0.22153823"
                           z3="12.16037"
                           zFract="0.94374523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.76228"
                           xFract="0.44720056"
                           y3="3.46074"
                           yFract="0.26858203"
                           z3="9.44497"
                           zFract="0.73300774"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.88348"
                           xFract="0.45660668"
                           y3="9.06635"
                           yFract="0.7036237"
                           z3="3.03956"
                           zFract="0.23589498"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.4018"
                           xFract="0.72965739"
                           y3="0.72117"
                           yFract="0.05596875"
                           z3="7.77657"
                           zFract="0.60352611"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.10355"
                           xFract="0.93933553"
                           y3="0.61529"
                           yFract="0.04775159"
                           z3="5.36184"
                           zFract="0.4161231"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.47775"
                           xFract="0.73555174"
                           y3="2.9441"
                           yFract="0.2284865"
                           z3="5.78244"
                           zFract="0.44876514"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.56787"
                           xFract="0.89776233"
                           y3="11.50144"
                           yFract="0.89260681"
                           z3="11.84367"
                           zFract="0.91916669"/>
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                           x3="10.10443"
                           xFract="0.78418729"
                           y3="11.84156"
                           yFract="0.91900294"
                           z3="9.45298"
                           zFract="0.73362939"/>
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                           xFract="0.91042567"
                           y3="9.71741"
                           yFract="0.75415134"
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                           yFract="0.74657056"
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                           yFract="0.90161713"
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                           yFract="0.94468584"
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                           zFract="0.60141284"/>
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                           xFract="0.92385733"
                           y3="11.68524"
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                           xFract="0.74457138"
                           y3="11.65612"
                           yFract="0.90461126"
                           z3="1.06886"
                           zFract="0.08295237"/>
                     <atom elementType="Cu"
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                           x3="12.05332"
                           xFract="0.93543726"
                           y3="10.05095"
                           yFract="0.7800368"
                           z3="0.97734"
                           zFract="0.07584966"/>
                     <atom elementType="Cu"
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                           x3="9.78467"
                           xFract="0.75937127"
                           y3="9.50104"
                           yFract="0.73735924"
                           z3="3.07125"
                           zFract="0.23835439"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="11.94866"
                           xFract="0.92731478"
                           y3="7.42061"
                           yFract="0.57590067"
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                           zFract="0.92262259"/>
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                           id="a1"
                           x3="1.2584"
                           xFract="0.09766224"
                           y3="0.7306"
                           yFract="0.0567006"
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                     <atom elementType="Cu"
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                           x3="9.71633"
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                     <atom elementType="Cu"
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                           x3="11.66701"
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                           y3="1.54112"
                           yFract="0.11960365"
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                     <atom elementType="Cu"
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                           yFract="0.10595236"
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                     <atom elementType="Cu"
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                           z3="12.08029"
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                     <atom elementType="Cu"
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                           y3="11.62472"
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                           z3="9.42114"
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                           y3="9.91634"
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                           z3="9.35259"
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                           xFract="0.38662808"
                           y3="10.16861"
                           yFract="0.78916819"
                           z3="11.71537"
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                     <atom elementType="Cu"
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                           xFract="0.55963553"
                           y3="12.06891"
                           yFract="0.93664718"
                           z3="7.59815"
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                           xFract="0.41657013"
                           y3="11.76422"
                           yFract="0.91300071"
                           z3="5.38938"
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                           xFract="0.58664166"
                           y3="9.54565"
                           yFract="0.74082134"
                           z3="5.09665"
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                     <atom elementType="Cu"
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                           xFract="0.45230253"
                           y3="9.32119"
                           yFract="0.72340139"
                           z3="7.6253"
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                           xFract="0.60214701"
                           y3="11.24448"
                           yFract="0.87266459"
                           z3="3.35115"
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                           xFract="0.42786601"
                           y3="11.90709"
                           yFract="0.92408861"
                           z3="0.89519"
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                           xFract="0.91868086"
                           y3="3.49317"
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                           z3="3.45476"
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                           y3="9.54246"
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                           y3="7.53305"
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                           z3="9.21785"
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                           y3="5.4298"
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                     <atom elementType="Cu"
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                           y3="5.3260"
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                           z3="5.17009"
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                           y3="5.13519"
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                           y3="7.70657"
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                           y3="5.04573"
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                           zFract="0.07024169"/>
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                           xFract="0.41758136"
                           y3="5.19623"
                           yFract="0.4032704"
                           z3="3.05184"
                           zFract="0.23684801"/>
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                           xFract="0.56429824"
                           y3="2.85064"
                           yFract="0.22123323"
                           z3="12.16075"
                           zFract="0.94377472"/>
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                           xFract="0.44709113"
                           y3="3.45893"
                           yFract="0.26844156"
                           z3="9.44862"
                           zFract="0.73329101"/>
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                           x3="5.8867"
                           xFract="0.45685658"
                           y3="9.06095"
                           yFract="0.70320462"
                           z3="3.03913"
                           zFract="0.23586161"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.72941603"
                           y3="0.71442"
                           yFract="0.0554449"
                           z3="7.77983"
                           zFract="0.60377912"/>
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                           xFract="0.93951713"
                           y3="0.61065"
                           yFract="0.04739149"
                           z3="5.36246"
                           zFract="0.41617122"/>
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                           id="a33"
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                           xFract="0.73546793"
                           y3="2.94026"
                           yFract="0.22818848"
                           z3="5.78541"
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                           xFract="0.89766222"
                           y3="11.49998"
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                           z3="11.84305"
                           zFract="0.91911857"/>
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                           y3="11.84341"
                           yFract="0.91914651"
                           z3="9.44965"
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                           yFract="0.90129584"
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                           z3="5.22446"
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                           xFract="0.57738222"
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                           xFract="0.39340639"
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                           yFract="0.58801377"
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                           xFract="0.573768"
                           y3="5.29963"
                           yFract="0.41129509"
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                           xFract="0.42648148"
                           y3="5.42728"
                           yFract="0.42120179"
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                           xFract="0.57187436"
                           y3="7.5502"
                           yFract="0.58595793"
                           z3="7.57348"
                           zFract="0.58776465"/>
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                           xFract="0.57917807"
                           y3="5.32721"
                           yFract="0.41343553"
                           z3="5.16993"
                           zFract="0.4012293"/>
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                           xFract="0.42406476"
                           y3="5.13323"
                           yFract="0.39838108"
                           z3="7.20698"
                           zFract="0.55932122"/>
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                           xFract="0.60902311"
                           y3="7.46049"
                           yFract="0.57899569"
                           z3="2.75577"
                           zFract="0.21387053"/>
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                           xFract="0.39874351"
                           y3="7.70611"
                           yFract="0.59805783"
                           z3="1.10944"
                           zFract="0.08610171"/>
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                           xFract="0.59841716"
                           y3="5.04178"
                           yFract="0.3912838"
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                           zFract="0.06984201"/>
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                           xFract="0.41774046"
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                           yFract="0.40329989"
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                           zFract="0.23661363"/>
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                           xFract="0.5640367"
                           y3="2.84663"
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                           xFract="0.44696929"
                           y3="3.45693"
                           yFract="0.26828634"
                           z3="9.4525"
                           zFract="0.73359213"/>
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                           xFract="0.45710648"
                           y3="9.05553"
                           yFract="0.70278398"
                           z3="3.03872"
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                           xFract="0.7291964"
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                           yFract="0.0549288"
                           z3="7.78283"
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                           xFract="0.93968554"
                           y3="0.60611"
                           yFract="0.04703915"
                           z3="5.36325"
                           zFract="0.41623253"/>
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                           xFract="0.73539187"
                           y3="2.93624"
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                           z3="5.78845"
                           zFract="0.44923157"/>
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                           xFract="0.89757918"
                           y3="11.49877"
                           yFract="0.8923996"
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                           xFract="0.78461569"
                           y3="11.84537"
                           yFract="0.91929863"
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                           zFract="0.73310398"/>
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                           xFract="0.91010515"
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                           yFract="0.75405278"
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                           yFract="0.746271"
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                           xFract="0.91698745"
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                           yFract="0.90098152"
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                           zFract="0.56543365"/>
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                           zFract="0.41319494"/>
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                           xFract="0.92667219"
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                           yFract="0.78454196"
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                           xFract="0.74724731"
                           y3="9.94791"
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                           zFract="0.60160143"/>
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                           xFract="0.74479644"
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                           yFract="0.90402377"
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                           xFract="0.76010933"
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                           xFract="0.92737765"
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                           xFract="0.7340702"
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                           xFract="0.91428979"
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                           xFract="0.87160912"
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                           xFract="0.90499077"
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                     <bond atomRefs2="a103 a105" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.26803"
                           xFract="0.09840961"
                           y3="0.73801"
                           yFract="0.05727568"
                           z3="3.06314"
                           zFract="0.23772498"/>
                     <atom elementType="Cu"
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                           x3="9.72154"
                           xFract="0.75447186"
                           y3="3.52728"
                           yFract="0.27374608"
                           z3="0.98628"
                           zFract="0.07654348"/>
                     <atom elementType="Cu"
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                           x3="11.66861"
                           xFract="0.90558059"
                           y3="1.55003"
                           yFract="0.12029514"
                           z3="0.80239"
                           zFract="0.0622721"/>
                     <atom elementType="Cu"
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                           x3="9.35345"
                           xFract="0.72590504"
                           y3="1.3595"
                           yFract="0.10550844"
                           z3="2.85709"
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                     <atom elementType="Cu"
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                           y3="12.28695"
                           yFract="0.95356888"
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                     <atom elementType="Cu"
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                           x3="5.17406"
                           xFract="0.40154982"
                           y3="11.62729"
                           yFract="0.90237381"
                           z3="9.41756"
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                     <atom elementType="Cu"
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                           xFract="0.57237415"
                           y3="9.91952"
                           yFract="0.76983675"
                           z3="9.35213"
                           zFract="0.72580259"/>
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                           x3="4.98134"
                           xFract="0.38659316"
                           y3="10.18036"
                           yFract="0.79008009"
                           z3="11.71617"
                           zFract="0.90927164"/>
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                           xFract="0.55987379"
                           y3="12.06938"
                           yFract="0.93668365"
                           z3="7.60426"
                           zFract="0.59015343"/>
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                           xFract="0.41700784"
                           y3="11.76332"
                           yFract="0.91293087"
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                           zFract="0.41839858"/>
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                           xFract="0.58657259"
                           y3="9.54367"
                           yFract="0.74066768"
                           z3="5.09152"
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                     <atom elementType="Cu"
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                           x3="5.83078"
                           xFract="0.45251672"
                           y3="9.31925"
                           yFract="0.72325083"
                           z3="7.62025"
                           zFract="0.59139439"/>
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                           xFract="0.60275934"
                           y3="11.24078"
                           yFract="0.87237744"
                           z3="3.35002"
                           zFract="0.25998924"/>
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                           xFract="0.42770769"
                           y3="11.90823"
                           yFract="0.92417708"
                           z3="0.89376"
                           zFract="0.06936316"/>
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                           x3="11.83544"
                           xFract="0.91852798"
                           y3="3.50163"
                           yFract="0.27175543"
                           z3="3.45516"
                           zFract="0.26814898"/>
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                           xFract="0.59758675"
                           y3="9.5403"
                           yFract="0.74040614"
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                           x3="7.44111"
                           xFract="0.57749164"
                           y3="7.5282"
                           yFract="0.58425055"
                           z3="11.48149"
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                           xFract="0.39327834"
                           y3="7.57825"
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                           z3="9.91336"
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                           xFract="0.57390847"
                           y3="5.30234"
                           yFract="0.41150541"
                           z3="9.21091"
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                           x3="5.49768"
                           xFract="0.42666541"
                           y3="5.42471"
                           yFract="0.42100234"
                           z3="11.35842"
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                           y3="7.54972"
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                           xFract="0.5790702"
                           y3="5.32852"
                           yFract="0.4135372"
                           z3="5.16984"
                           zFract="0.40122232"/>
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                           x3="5.46375"
                           xFract="0.42403216"
                           y3="5.13148"
                           yFract="0.39824526"
                           z3="7.20638"
                           zFract="0.55927466"/>
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                           xFract="0.60899129"
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                           xFract="0.39886458"
                           y3="7.70535"
                           yFract="0.59799885"
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                           xFract="0.59865775"
                           y3="5.03784"
                           yFract="0.39097803"
                           z3="0.89464"
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                           xFract="0.41790654"
                           y3="5.19707"
                           yFract="0.40333559"
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                           id="a28"
                           x3="7.2643"
                           xFract="0.56376973"
                           y3="2.84256"
                           yFract="0.22060615"
                           z3="12.16112"
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                           id="a29"
                           x3="5.75754"
                           xFract="0.4468327"
                           y3="3.45475"
                           yFract="0.26811716"
                           z3="9.45663"
                           zFract="0.73391266"/>
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                           id="a30"
                           x3="5.89315"
                           xFract="0.45735715"
                           y3="9.0501"
                           yFract="0.70236257"
                           z3="3.03834"
                           zFract="0.2358003"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.3933"
                           xFract="0.72899772"
                           y3="0.70121"
                           yFract="0.05441969"
                           z3="7.78556"
                           zFract="0.60422381"/>
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                           x3="12.11006"
                           xFract="0.93984076"
                           y3="0.60168"
                           yFract="0.04669534"
                           z3="5.36423"
                           zFract="0.41630859"/>
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                           x3="9.47482"
                           xFract="0.73532435"
                           y3="2.93204"
                           yFract="0.22755054"
                           z3="5.79156"
                           zFract="0.44947293"/>
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                           xFract="0.89751399"
                           y3="11.4978"
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                           z3="11.84222"
                           zFract="0.91905416"/>
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                           xFract="0.78482678"
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                           yFract="0.91946005"
                           z3="9.44266"
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                           yFract="0.90369859"
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                     <atom elementType="Cu"
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                           xFract="0.93620248"
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                           yFract="0.78028049"
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                           xFract="0.76048185"
                           y3="9.50426"
                           yFract="0.73760914"
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                     <atom elementType="Cu"
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                           x3="11.94996"
                           xFract="0.92741567"
                           y3="7.41119"
                           yFract="0.5751696"
                           z3="11.87583"
                           zFract="0.92166257"/>
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                           x3="1.27276"
                           xFract="0.0987767"
                           y3="0.7418"
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                           z3="3.06049"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="1.35641"
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                     <atom elementType="Cu"
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                           z3="12.07549"
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                           y3="11.62873"
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                     <atom elementType="Cu"
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                           z3="9.35225"
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                           xFract="0.38659782"
                           y3="10.18648"
                           yFract="0.79055505"
                           z3="11.71663"
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                     <atom elementType="Cu"
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                           y3="12.06922"
                           yFract="0.93667124"
                           z3="7.60726"
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                           xFract="0.41723368"
                           y3="11.76303"
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                           z3="5.39207"
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                           xFract="0.58651671"
                           y3="9.54287"
                           yFract="0.74060559"
                           z3="5.0892"
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                           y3="9.31847"
                           yFract="0.7231903"
                           z3="7.61748"
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                           y3="11.23914"
                           yFract="0.87225017"
                           z3="3.3493"
                           zFract="0.25993337"/>
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                           y3="11.90888"
                           yFract="0.92422753"
                           z3="0.89313"
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                           xFract="0.91843485"
                           y3="3.50586"
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                           z3="3.45506"
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                           y3="5.42212"
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                           xFract="0.41807806"
                           y3="5.1976"
                           yFract="0.40337672"
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                           xFract="0.56349887"
                           y3="2.83841"
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                           zFract="0.94380344"/>
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                           xFract="0.44668214"
                           y3="3.45238"
                           yFract="0.26793323"
                           z3="9.4610"
                           zFract="0.7342518"/>
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                           xFract="0.45760938"
                           y3="9.04464"
                           yFract="0.70193883"
                           z3="3.03799"
                           zFract="0.23577314"/>
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                           xFract="0.72882155"
                           y3="0.69473"
                           yFract="0.05391679"
                           z3="7.7880"
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                           xFract="0.93998278"
                           y3="0.59734"
                           yFract="0.04635852"
                           z3="5.36541"
                           zFract="0.41640017"/>
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                           xFract="0.73526382"
                           y3="2.92766"
                           yFract="0.22721062"
                           z3="5.79475"
                           zFract="0.4497205"/>
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                           xFract="0.89746664"
                           y3="11.49709"
                           yFract="0.89226922"
                           z3="11.84202"
                           zFract="0.91903864"/>
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                           y3="11.84968"
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                           y3="11.60151"
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                           zFract="0.56490125"/>
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                           z3="9.9139"
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                           yFract="0.42059877"
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                           yFract="0.41376459"
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                           y3="7.44661"
                           yFract="0.57791849"
                           z3="2.7346"
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                           xFract="0.39917501"
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                           yFract="0.59781337"
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                           xFract="0.59914047"
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                           yFract="0.39036725"
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                           xFract="0.418255"
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                           yFract="0.40342329"
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                           yFract="0.21995502"
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                           yFract="0.26773377"
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                           xFract="0.45786316"
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                           yFract="0.70151353"
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                           z3="7.79017"
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                           xFract="0.94011083"
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                           yFract="0.04603024"
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                           yFract="0.89223507"
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                           zFract="0.91903476"/>
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                           yFract="0.91981705"
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                           xFract="0.75228797"
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                           yFract="0.94488141"
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                     <bond atomRefs2="a103 a105" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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                     <atomArray count="108 54" elementType="Cu O"/>
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               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.28193"
                           xFract="0.09948836"
                           y3="0.74935"
                           yFract="0.05815575"
                           z3="3.05565"
                           zFract="0.2371437"/>
                     <atom elementType="Cu"
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                           x3="9.72997"
                           xFract="0.7551261"
                           y3="3.53716"
                           yFract="0.27451285"
                           z3="0.98066"
                           zFract="0.07610732"/>
                     <atom elementType="Cu"
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                           x3="11.67215"
                           xFract="0.90585532"
                           y3="1.5631"
                           yFract="0.12130948"
                           z3="0.80125"
                           zFract="0.06218362"/>
                     <atom elementType="Cu"
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                           x3="9.34639"
                           xFract="0.72535712"
                           y3="1.34979"
                           yFract="0.10475486"
                           z3="2.85575"
                           zFract="0.22162981"/>
                     <atom elementType="Cu"
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                           xFract="0.55505199"
                           y3="12.29896"
                           yFract="0.95450096"
                           z3="12.07145"
                           zFract="0.9368443"/>
                     <atom elementType="Cu"
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                           xFract="0.40162045"
                           y3="11.63194"
                           yFract="0.90273469"
                           z3="9.41265"
                           zFract="0.73049944"/>
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                           x3="7.38115"
                           xFract="0.57283825"
                           y3="9.92527"
                           yFract="0.77028299"
                           z3="9.35322"
                           zFract="0.72588719"/>
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                           x3="4.98208"
                           xFract="0.38665059"
                           y3="10.19928"
                           yFract="0.79154843"
                           z3="11.71768"
                           zFract="0.90938883"/>
                     <atom elementType="Cu"
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                           xFract="0.56025019"
                           y3="12.06808"
                           yFract="0.93658276"
                           z3="7.61315"
                           zFract="0.59084337"/>
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                           x3="5.38211"
                           xFract="0.41769622"
                           y3="11.76278"
                           yFract="0.91288896"
                           z3="5.39391"
                           zFract="0.418612"/>
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                           x3="7.55543"
                           xFract="0.58636382"
                           y3="9.54161"
                           yFract="0.74050781"
                           z3="5.08503"
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                           x3="5.83343"
                           xFract="0.45272239"
                           y3="9.31732"
                           yFract="0.72310105"
                           z3="7.61146"
                           zFract="0.59071221"/>
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                           y3="11.23624"
                           yFract="0.8720251"
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                           xFract="0.42736621"
                           y3="11.91036"
                           yFract="0.92434239"
                           z3="0.89203"
                           zFract="0.0692289"/>
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                           x3="11.83132"
                           xFract="0.91820823"
                           y3="3.51434"
                           yFract="0.27274183"
                           z3="3.45419"
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                           xFract="0.59789951"
                           y3="9.53728"
                           yFract="0.74017176"
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                           x3="7.44722"
                           xFract="0.57796583"
                           y3="7.52192"
                           yFract="0.58376317"
                           z3="11.46828"
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                           xFract="0.39292444"
                           y3="7.58317"
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                           z3="9.91407"
                           zFract="0.76941378"/>
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                           xFract="0.57439042"
                           y3="5.31095"
                           yFract="0.41217362"
                           z3="9.1999"
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                           x3="5.50584"
                           xFract="0.4272987"
                           y3="5.41689"
                           yFract="0.42039544"
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                           zFract="0.8807537"/>
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                           y3="7.54736"
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                           z3="7.56738"
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                           xFract="0.57871009"
                           y3="5.33307"
                           yFract="0.41389031"
                           z3="5.17007"
                           zFract="0.40124017"/>
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                           xFract="0.42398327"
                           y3="5.1276"
                           yFract="0.39794414"
                           z3="7.20408"
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                           xFract="0.60880347"
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                           yFract="0.57751493"
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                           xFract="0.39936515"
                           y3="7.70133"
                           yFract="0.59768687"
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                           xFract="0.59938416"
                           y3="5.02604"
                           yFract="0.39006225"
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                           xFract="0.41843738"
                           y3="5.19887"
                           yFract="0.40347529"
                           z3="3.03619"
                           zFract="0.23563344"/>
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                           id="a28"
                           x3="7.25361"
                           xFract="0.56294009"
                           y3="2.82986"
                           yFract="0.21962053"
                           z3="12.16073"
                           zFract="0.94377317"/>
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                           x3="5.75115"
                           xFract="0.44633678"
                           y3="3.44705"
                           yFract="0.26751957"
                           z3="9.47048"
                           zFract="0.73498753"/>
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                           id="a30"
                           x3="5.90296"
                           xFract="0.45811849"
                           y3="9.03365"
                           yFract="0.70108591"
                           z3="3.03735"
                           zFract="0.23572347"/>
                     <atom elementType="Cu"
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                           x3="9.38736"
                           xFract="0.72853673"
                           y3="0.68205"
                           yFract="0.05293272"
                           z3="7.79204"
                           zFract="0.60472671"/>
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                           x3="12.1150"
                           xFract="0.94022414"
                           y3="0.58898"
                           yFract="0.04570972"
                           z3="5.3684"
                           zFract="0.41663221"/>
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                           x3="9.47279"
                           xFract="0.73516681"
                           y3="2.9183"
                           yFract="0.2264842"
                           z3="5.80135"
                           zFract="0.45023271"/>
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                           xFract="0.89742629"
                           y3="11.49647"
                           yFract="0.8922211"
                           z3="11.84207"
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                           xFract="0.78545231"
                           y3="11.85458"
                           yFract="0.9200134"
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                           yFract="0.90260664"
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                           xFract="0.93703832"
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                           xFract="0.7616157"
                           y3="9.50702"
                           yFract="0.73782334"
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                           zFract="0.23647161"/>
                     <atom elementType="Cu"
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                           xFract="0.92756934"
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                           x3="1.28632"
                           xFract="0.09982906"
                           y3="0.75304"
                           yFract="0.05844213"
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                           xFract="0.90597329"
                           y3="1.56736"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="12.30304"
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                     <atom elementType="Cu"
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                           y3="9.92745"
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                           z3="9.35407"
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                     <atom elementType="Cu"
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                           y3="10.20597"
                           yFract="0.79206763"
                           z3="11.71826"
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                           z3="7.61602"
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                           y3="11.76285"
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                           xFract="0.58626759"
                           y3="9.54112"
                           yFract="0.74046978"
                           z3="5.08315"
                           zFract="0.39449446"/>
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                           y3="9.31695"
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                           z3="7.6082"
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                           y3="11.23498"
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                           z3="3.3464"
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                           y3="11.9112"
                           yFract="0.92440758"
                           z3="0.89157"
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                           xFract="0.91807241"
                           y3="3.51857"
                           yFract="0.27307012"
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                           z3="9.91417"
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                           z3="9.19605"
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                           y3="5.02211"
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                           y3="5.1996"
                           yFract="0.40353194"
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                           xFract="0.56265294"
                           y3="2.82546"
                           yFract="0.21927905"
                           z3="12.16034"
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                           xFract="0.44614121"
                           y3="3.44409"
                           yFract="0.26728985"
                           z3="9.47559"
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                           xFract="0.45837693"
                           y3="9.02811"
                           yFract="0.70065596"
                           z3="3.03705"
                           zFract="0.23570018"/>
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                           xFract="0.72842808"
                           y3="0.67584"
                           yFract="0.05245077"
                           z3="7.79361"
                           zFract="0.60484856"/>
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                           xFract="0.9403227"
                           y3="0.58495"
                           yFract="0.04539696"
                           z3="5.37022"
                           zFract="0.41677346"/>
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                           xFract="0.735128"
                           y3="2.91332"
                           yFract="0.22609771"
                           z3="5.80476"
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                           xFract="0.89743327"
                           y3="11.49655"
                           yFract="0.89222731"
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                           y3="11.85726"
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                           z3="9.19212"
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                           xFract="0.60860169"
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                           yFract="0.38945225"
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                           xFract="0.44593011"
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                           xFract="0.45863769"
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                           yFract="0.70022446"
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                           xFract="0.89745811"
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                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a95 a125" order="S"/>
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                     <bond atomRefs2="a103 a105" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
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                     <atomArray count="108 54" elementType="Cu O"/>
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               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.29455"
                           xFract="0.10046778"
                           y3="0.76002"
                           yFract="0.05898383"
                           z3="3.04992"
                           zFract="0.236699"/>
                     <atom elementType="Cu"
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                           x3="9.73896"
                           xFract="0.7558238"
                           y3="3.54748"
                           yFract="0.27531377"
                           z3="0.97291"
                           zFract="0.07550586"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.67726"
                           xFract="0.9062519"
                           y3="1.57564"
                           yFract="0.12228269"
                           z3="0.79997"
                           zFract="0.06208428"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.34047"
                           xFract="0.72489768"
                           y3="1.33873"
                           yFract="0.10389651"
                           z3="2.85477"
                           zFract="0.22155375"/>
                     <atom elementType="Cu"
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                           xFract="0.55365582"
                           y3="12.31129"
                           yFract="0.95545787"
                           z3="12.06387"
                           zFract="0.93625603"/>
                     <atom elementType="Cu"
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                           x3="5.17719"
                           xFract="0.40179274"
                           y3="11.63766"
                           yFract="0.90317861"
                           z3="9.40829"
                           zFract="0.73016107"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.38739"
                           xFract="0.57332253"
                           y3="9.93221"
                           yFract="0.7708216"
                           z3="9.35652"
                           zFract="0.72614329"/>
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                           x3="4.98456"
                           xFract="0.38684306"
                           y3="10.21995"
                           yFract="0.7931526"
                           z3="11.71957"
                           zFract="0.90953551"/>
                     <atom elementType="Cu"
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                           xFract="0.56064367"
                           y3="12.06418"
                           yFract="0.93628009"
                           z3="7.62162"
                           zFract="0.59150071"/>
                     <atom elementType="Cu"
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                           xFract="0.4184141"
                           y3="11.7634"
                           yFract="0.91293708"
                           z3="5.39671"
                           zFract="0.4188293"/>
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                           x3="7.55127"
                           xFract="0.58604097"
                           y3="9.54035"
                           yFract="0.74041002"
                           z3="5.07975"
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                     <atom elementType="Cu"
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                           x3="5.83414"
                           xFract="0.45277749"
                           y3="9.3166"
                           yFract="0.72304517"
                           z3="7.60118"
                           zFract="0.5899144"/>
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                           xFract="0.6047174"
                           y3="11.23285"
                           yFract="0.87176201"
                           z3="3.34382"
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                     <atom elementType="Cu"
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                           x3="5.5005"
                           xFract="0.42688427"
                           y3="11.9131"
                           yFract="0.92455503"
                           z3="0.89083"
                           zFract="0.06913577"/>
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                           id="a15"
                           x3="11.82547"
                           xFract="0.91775422"
                           y3="3.52699"
                           yFract="0.27372358"
                           z3="3.45093"
                           zFract="0.26782069"/>
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                           x3="7.70763"
                           xFract="0.5981758"
                           y3="9.53447"
                           yFract="0.73995368"
                           z3="1.08077"
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                           x3="7.4564"
                           xFract="0.57867827"
                           y3="7.51691"
                           yFract="0.58337435"
                           z3="11.45684"
                           zFract="0.88914549"/>
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                           x3="5.05905"
                           xFract="0.3926241"
                           y3="7.58844"
                           yFract="0.58892567"
                           z3="9.91421"
                           zFract="0.76942465"/>
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                           id="a19"
                           x3="7.40855"
                           xFract="0.57496472"
                           y3="5.3204"
                           yFract="0.41290702"
                           z3="9.18811"
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                           id="a20"
                           x3="5.51586"
                           xFract="0.42807633"
                           y3="5.40903"
                           yFract="0.41978544"
                           z3="11.33771"
                           zFract="0.87990001"/>
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                           xFract="0.57236872"
                           y3="7.54356"
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                           z3="7.5607"
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                           xFract="0.57828558"
                           y3="5.3386"
                           yFract="0.41431949"
                           z3="5.17106"
                           zFract="0.401317"/>
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                           id="a23"
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                           xFract="0.42402285"
                           y3="5.12612"
                           yFract="0.39782928"
                           z3="7.20078"
                           zFract="0.55884005"/>
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                           x3="7.84037"
                           xFract="0.60847752"
                           y3="7.42401"
                           yFract="0.57616454"
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                           xFract="0.40007139"
                           y3="7.69479"
                           yFract="0.59717931"
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                           x3="7.7327"
                           xFract="0.60012144"
                           y3="5.01424"
                           yFract="0.38914647"
                           z3="0.85934"
                           zFract="0.06669189"/>
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                           x3="5.39904"
                           xFract="0.41901013"
                           y3="5.20124"
                           yFract="0.40365922"
                           z3="3.02632"
                           zFract="0.23486745"/>
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                           id="a28"
                           x3="7.24232"
                           xFract="0.5620639"
                           y3="2.81642"
                           yFract="0.21857747"
                           z3="12.15917"
                           zFract="0.9436521"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.7430"
                           xFract="0.44570427"
                           y3="3.43756"
                           yFract="0.26678307"
                           z3="9.48656"
                           zFract="0.73623547"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.91305"
                           xFract="0.45890156"
                           y3="9.01697"
                           yFract="0.69979141"
                           z3="3.03652"
                           zFract="0.23565905"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.38403"
                           xFract="0.7282783"
                           y3="0.66369"
                           yFract="0.05150783"
                           z3="7.79586"
                           zFract="0.60502318"/>
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                           id="a32"
                           x3="12.11822"
                           xFract="0.94047404"
                           y3="0.57722"
                           yFract="0.04479704"
                           z3="5.37452"
                           zFract="0.41710718"/>
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                           x3="9.47155"
                           xFract="0.73507057"
                           y3="2.90281"
                           yFract="0.22528205"
                           z3="5.81177"
                           zFract="0.45104139"/>
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                           x3="11.5645"
                           xFract="0.89750079"
                           y3="11.49754"
                           yFract="0.89230414"
                           z3="11.84331"
                           zFract="0.91913875"/>
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                           xFract="0.78606619"
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                           yFract="0.92067928"
                           z3="9.41838"
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                           yFract="0.75336051"
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                           yFract="0.90136103"
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                           zFract="0.08501597"/>
                     <atom elementType="Cu"
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                           xFract="0.93795798"
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                           yFract="0.78049624"
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                           zFract="0.07626875"/>
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                           x3="9.82839"
                           xFract="0.7627643"
                           y3="9.50907"
                           yFract="0.73798243"
                           z3="3.03474"
                           zFract="0.23552091"/>
                     <atom elementType="Cu"
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                           x3="11.95485"
                           xFract="0.92779518"
                           y3="7.39167"
                           yFract="0.57365469"
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                           x3="1.29833"
                           xFract="0.10076114"
                           y3="0.76322"
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                           y3="9.93479"
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                           z3="9.35812"
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                           yFract="0.79371836"
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                           y3="12.06227"
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                           z3="7.62432"
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                           y3="11.7639"
                           yFract="0.91297588"
                           z3="5.39765"
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                           xFract="0.58591214"
                           y3="9.54005"
                           yFract="0.74038674"
                           z3="5.0782"
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                           y3="9.31663"
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                           z3="7.59743"
                           zFract="0.58962337"/>
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                           y3="11.23198"
                           yFract="0.87169449"
                           z3="3.34232"
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                           xFract="0.42669025"
                           y3="11.91415"
                           yFract="0.92463652"
                           z3="0.89056"
                           zFract="0.06911482"/>
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                           y3="3.53116"
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                           y3="5.34067"
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                           y3="5.20215"
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                           xFract="0.56176355"
                           y3="2.81179"
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                           z3="12.15839"
                           zFract="0.94359156"/>
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                           z3="9.49239"
                           zFract="0.73668793"/>
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                           y3="9.01138"
                           yFract="0.69935758"
                           z3="3.03628"
                           zFract="0.23564043"/>
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                           xFract="0.72823561"
                           y3="0.65775"
                           yFract="0.05104684"
                           z3="7.79654"
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                           xFract="0.94052681"
                           y3="0.57352"
                           yFract="0.04450989"
                           z3="5.37701"
                           zFract="0.41730042"/>
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                           xFract="0.73505039"
                           y3="2.89729"
                           yFract="0.22485365"
                           z3="5.81535"
                           zFract="0.45131923"/>
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                           y3="11.49845"
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                           zFract="0.91919385"/>
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                           zFract="0.73058714"/>
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                           xFract="0.59833878"
                           y3="9.5327"
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                     <atom elementType="Cu"
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                           xFract="0.57928983"
                           y3="7.51428"
                           yFract="0.58317024"
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                           xFract="0.39245646"
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                           yFract="0.58921282"
                           z3="9.91401"
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                     <atom elementType="Cu"
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                           xFract="0.57539234"
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                           yFract="0.41343786"
                           z3="9.17986"
                           zFract="0.71243302"/>
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                           z3="11.32957"
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                           xFract="0.57254567"
                           y3="7.5402"
                           yFract="0.58518185"
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                           xFract="0.57796428"
                           y3="5.34285"
                           yFract="0.41464932"
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                           xFract="0.42410589"
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                           yFract="0.39786886"
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                           zFract="0.55861964"/>
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                           xFract="0.60818649"
                           y3="7.41096"
                           yFract="0.57515175"
                           z3="2.68585"
                           zFract="0.20844416"/>
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                           xFract="0.4006519"
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                           z3="1.11536"
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                           xFract="0.60061658"
                           y3="5.0064"
                           yFract="0.38853802"
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                           xFract="0.41940749"
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                           z3="3.01967"
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                           xFract="0.56145933"
                           y3="2.80709"
                           yFract="0.21785339"
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                           xFract="0.4452068"
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                           z3="9.49845"
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                           xFract="0.4594355"
                           y3="9.0058"
                           yFract="0.69892452"
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                           xFract="0.72821388"
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                           yFract="0.05059283"
                           z3="7.79693"
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                           xFract="0.94056407"
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                           yFract="0.04423206"
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                           xFract="0.73503565"
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                           yFract="0.22441361"
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                           xFract="0.89763893"
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                           yFract="0.89246634"
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                           xFract="0.92491358"
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                           yFract="0.90510873"
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                           xFract="0.74653874"
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                     <bond atomRefs2="a89 a92" order="S"/>
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                     <bond atomRefs2="a103 a105" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.30509"
                           xFract="0.10128577"
                           y3="0.76881"
                           yFract="0.05966601"
                           z3="3.04677"
                           zFract="0.23645454"/>
                     <atom elementType="Cu"
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                           x3="9.74821"
                           xFract="0.75654167"
                           y3="3.55842"
                           yFract="0.27616281"
                           z3="0.96254"
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                     <atom elementType="Cu"
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                           x3="11.6841"
                           xFract="0.90678274"
                           y3="1.58727"
                           yFract="0.12318527"
                           z3="0.79838"
                           zFract="0.06196089"/>
                     <atom elementType="Cu"
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                           x3="9.33586"
                           xFract="0.72453991"
                           y3="1.3264"
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                           z3="2.85414"
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                     <atom elementType="Cu"
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                           y3="12.32369"
                           yFract="0.95642021"
                           z3="12.05419"
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                           xFract="0.40207135"
                           y3="11.64448"
                           yFract="0.9037079"
                           z3="9.40455"
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                     <atom elementType="Cu"
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                           xFract="0.5738231"
                           y3="9.94032"
                           yFract="0.771451"
                           z3="9.36207"
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                           x3="4.98881"
                           xFract="0.38717289"
                           y3="10.24235"
                           yFract="0.79489102"
                           z3="11.72187"
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                           xFract="0.56104412"
                           y3="12.05754"
                           yFract="0.93576477"
                           z3="7.62954"
                           zFract="0.59211537"/>
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                           xFract="0.41914983"
                           y3="11.76535"
                           yFract="0.91308841"
                           z3="5.3995"
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                           x3="7.54595"
                           xFract="0.58562809"
                           y3="9.53951"
                           yFract="0.74034483"
                           z3="5.07538"
                           zFract="0.39389144"/>
                     <atom elementType="Cu"
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                           x3="5.83274"
                           xFract="0.45266884"
                           y3="9.3171"
                           yFract="0.72308397"
                           z3="7.58947"
                           zFract="0.58900561"/>
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                           xFract="0.60575347"
                           y3="11.23058"
                           yFract="0.87158584"
                           z3="3.33889"
                           zFract="0.25912546"/>
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                           xFract="0.42625021"
                           y3="11.91648"
                           yFract="0.92481735"
                           z3="0.89024"
                           zFract="0.06908998"/>
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                           x3="11.81771"
                           xFract="0.91715198"
                           y3="3.53943"
                           yFract="0.27468902"
                           z3="3.44504"
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                           xFract="0.59841406"
                           y3="9.53184"
                           yFract="0.73974957"
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                           zFract="0.08393644"/>
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                           xFract="0.57963518"
                           y3="7.51318"
                           yFract="0.58308487"
                           z3="11.44724"
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                           xFract="0.39238274"
                           y3="7.59405"
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                           z3="9.91382"
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                           xFract="0.57561818"
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                           yFract="0.41371647"
                           z3="9.17566"
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                           y3="5.40138"
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                           y3="7.53828"
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                           y3="5.34513"
                           yFract="0.41482627"
                           z3="5.17284"
                           zFract="0.40145514"/>
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                           y3="5.12735"
                           yFract="0.39792474"
                           z3="7.19632"
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                           y3="7.40404"
                           yFract="0.57461471"
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                           xFract="0.4009732"
                           y3="7.68595"
                           yFract="0.59649325"
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                           xFract="0.60086415"
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                           yFract="0.38823613"
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                           xFract="0.41960772"
                           y3="5.2041"
                           yFract="0.40388118"
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                           id="a28"
                           x3="7.23058"
                           xFract="0.56115278"
                           y3="2.80234"
                           yFract="0.21748475"
                           z3="12.15644"
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                           x3="5.7331"
                           xFract="0.44493595"
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                           yFract="0.26590998"
                           z3="9.50471"
                           zFract="0.73764406"/>
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                           x3="5.92341"
                           xFract="0.45970558"
                           y3="9.00023"
                           yFract="0.69849224"
                           z3="3.03585"
                           zFract="0.23560705"/>
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                           id="a31"
                           x3="9.38316"
                           xFract="0.72821078"
                           y3="0.64616"
                           yFract="0.05014736"
                           z3="7.79706"
                           zFract="0.60511631"/>
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                           x3="12.11967"
                           xFract="0.94058657"
                           y3="0.56648"
                           yFract="0.04396353"
                           z3="5.38261"
                           zFract="0.41773503"/>
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                           xFract="0.73502401"
                           y3="2.88582"
                           yFract="0.22396349"
                           z3="5.8226"
                           zFract="0.45188189"/>
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                           x3="11.56749"
                           xFract="0.89773284"
                           y3="11.50108"
                           yFract="0.89257888"
                           z3="11.8459"
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                           xFract="0.78666299"
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                           yFract="0.92147166"
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                           zFract="0.72983745"/>
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                           z3="7.25809"
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                           yFract="0.90001918"
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                           zFract="0.08593408"/>
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                           xFract="0.93896766"
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                           yFract="0.78045511"
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                           zFract="0.07647596"/>
                     <atom elementType="Cu"
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                           x3="9.84318"
                           xFract="0.76391213"
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                           yFract="0.73806703"
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                           x3="1.30801"
                           xFract="0.10151239"
                           y3="0.77114"
                           yFract="0.05984684"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="9.94325"
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                           z3="11.72271"
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                           z3="5.40042"
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                           y3="9.53925"
                           yFract="0.74032465"
                           z3="5.07408"
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                           y3="9.31753"
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                           z3="7.58529"
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                           y3="11.23007"
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                           z3="3.33695"
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                           y3="11.91774"
                           yFract="0.92491514"
                           z3="0.89019"
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                           y3="3.54351"
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                           zFract="0.06458638"/>
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                           y3="5.20515"
                           yFract="0.40396267"
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                           zFract="0.23384224"/>
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                           yFract="0.217113"
                           z3="12.15527"
                           zFract="0.94334943"/>
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                           yFract="0.26559023"
                           z3="9.51116"
                           zFract="0.73814463"/>
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                           xFract="0.45997721"
                           y3="8.99471"
                           yFract="0.69806385"
                           z3="3.03565"
                           zFract="0.23559153"/>
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                           xFract="0.7282263"
                           y3="0.64052"
                           yFract="0.04970965"
                           z3="7.79691"
                           zFract="0.60510466"/>
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                           xFract="0.94059433"
                           y3="0.56315"
                           yFract="0.04370509"
                           z3="5.38572"
                           zFract="0.41797639"/>
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                           xFract="0.73501625"
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                           yFract="0.2235056"
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                           zFract="0.45216283"/>
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                           y3="11.50278"
                           yFract="0.89271081"
                           z3="11.84704"
                           zFract="0.91942823"/>
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                           yFract="0.92176424"
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                           zFract="0.9337811"/>
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                           xFract="0.58039885"
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                           xFract="0.39225546"
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                           yFract="0.58966372"
                           z3="9.91326"
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                           xFract="0.57608693"
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                           yFract="0.41429776"
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                           xFract="0.42972318"
                           y3="5.39647"
                           yFract="0.41881068"
                           z3="11.31626"
                           zFract="0.87823532"/>
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                           z3="7.54535"
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                           xFract="0.57742645"
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                           yFract="0.41520112"
                           z3="5.17445"
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                           xFract="0.42431776"
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                           yFract="0.39811023"
                           z3="7.1927"
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                           xFract="0.60765022"
                           y3="7.38952"
                           yFract="0.57348783"
                           z3="2.65889"
                           zFract="0.20635184"/>
                     <atom elementType="Cu"
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                           xFract="0.40167089"
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                           yFract="0.59595077"
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                           xFract="0.60135308"
                           y3="4.99485"
                           yFract="0.38764165"
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                           xFract="0.4200074"
                           y3="5.20623"
                           yFract="0.40404648"
                           z3="3.0099"
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                           xFract="0.56053734"
                           y3="2.79274"
                           yFract="0.21673971"
                           z3="12.15399"
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                           xFract="0.44435544"
                           y3="3.41791"
                           yFract="0.26525807"
                           z3="9.51776"
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                     <atom elementType="Cu"
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                           xFract="0.46024961"
                           y3="8.98924"
                           yFract="0.69763933"
                           z3="3.03547"
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                     <atom elementType="Cu"
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                           xFract="0.72825734"
                           y3="0.63499"
                           yFract="0.04928047"
                           z3="7.79653"
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                     <atom elementType="Cu"
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                           xFract="0.94058735"
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                           yFract="0.04345675"
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                           xFract="0.73501159"
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                           z3="5.82982"
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                           xFract="0.89796644"
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                           yFract="0.89286292"
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                           xFract="0.78704638"
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                           yFract="0.92206924"
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                           xFract="0.91317456"
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                           yFract="0.78549965"
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                           zFract="0.4151693"/>
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                           xFract="0.92571605"
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                           xFract="0.93968554"
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                     <bond atomRefs2="a90 a101" order="S"/>
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                     <bond atomRefs2="a103 a105" order="S"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.31289"
                           xFract="0.10189112"
                           y3="0.77477"
                           yFract="0.06012856"
                           z3="3.04683"
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                           x3="9.75729"
                           xFract="0.75724636"
                           y3="3.56998"
                           yFract="0.27705996"
                           z3="0.94933"
                           zFract="0.07367586"/>
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                           x3="11.69268"
                           xFract="0.90744862"
                           y3="1.59747"
                           yFract="0.12397688"
                           z3="0.79631"
                           zFract="0.06180024"/>
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                           xFract="0.72429544"
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                           yFract="0.10190586"
                           z3="2.85383"
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                     <atom elementType="Cu"
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                           y3="12.33569"
                           yFract="0.95735151"
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                     <atom elementType="Cu"
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                           xFract="0.40245008"
                           y3="11.65234"
                           yFract="0.9043179"
                           z3="9.40148"
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                           xFract="0.57432988"
                           y3="9.94939"
                           yFract="0.77215491"
                           z3="9.36978"
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                           xFract="0.38763466"
                           y3="10.26606"
                           yFract="0.79673111"
                           z3="11.72451"
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                           yFract="0.93504534"
                           z3="7.6368"
                           zFract="0.59267881"/>
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                           xFract="0.419884"
                           y3="11.76867"
                           yFract="0.91334607"
                           z3="5.40222"
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                           xFract="0.58515934"
                           y3="9.53868"
                           yFract="0.74028041"
                           z3="5.07165"
                           zFract="0.39360196"/>
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                           y3="9.31876"
                           yFract="0.7232128"
                           z3="7.57662"
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                           y3="11.22937"
                           yFract="0.87149193"
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                           xFract="0.4254718"
                           y3="11.92042"
                           yFract="0.92512313"
                           z3="0.89037"
                           zFract="0.06910007"/>
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                           x3="11.80818"
                           xFract="0.91641237"
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                           yFract="0.27562808"
                           z3="3.4365"
                           zFract="0.26670081"/>
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                           y3="9.52935"
                           yFract="0.73955633"
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                           xFract="0.5808125"
                           y3="7.51065"
                           yFract="0.58288852"
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                           y3="7.59995"
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                           xFract="0.57632752"
                           y3="5.34221"
                           yFract="0.41459965"
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                           y3="5.39408"
                           yFract="0.4186252"
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                           yFract="0.41539669"
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                           yFract="0.3982375"
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                           y3="7.38199"
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                           xFract="0.40204419"
                           y3="7.67519"
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                           y3="4.99112"
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                           xFract="0.42020452"
                           y3="5.20734"
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                           zFract="0.23335021"/>
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                           id="a28"
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                           xFract="0.56023079"
                           y3="2.78792"
                           yFract="0.21636564"
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                           zFract="0.94314144"/>
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                           x3="5.72166"
                           xFract="0.44404811"
                           y3="3.41349"
                           yFract="0.26491504"
                           z3="9.5245"
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                           x3="5.93391"
                           xFract="0.46052047"
                           y3="8.98386"
                           yFract="0.6972218"
                           z3="3.03531"
                           zFract="0.23556515"/>
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                           x3="9.38435"
                           xFract="0.72830313"
                           y3="0.62959"
                           yFract="0.04886139"
                           z3="7.79592"
                           zFract="0.60502783"/>
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                           xFract="0.94056717"
                           y3="0.55689"
                           yFract="0.04321927"
                           z3="5.39245"
                           zFract="0.41849869"/>
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                           xFract="0.73500848"
                           y3="2.86793"
                           yFract="0.22257507"
                           z3="5.83337"
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                           xFract="0.89810458"
                           y3="11.50694"
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                           yFract="0.92238666"
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                           zFract="0.72863374"/>
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                           yFract="0.8986719"
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                           xFract="0.94005496"
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                           yFract="0.78030765"
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                           xFract="0.76503202"
                           y3="9.51016"
                           yFract="0.73806703"
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                           x3="1.31483"
                           xFract="0.10204168"
                           y3="0.77607"
                           yFract="0.06022945"
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                           z3="0.7955"
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                           yFract="0.10155042"
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                     <atom elementType="Cu"
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                           y3="9.95257"
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                           y3="10.27413"
                           yFract="0.79735741"
                           z3="11.72546"
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                           z3="5.4031"
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                           xFract="0.58499792"
                           y3="9.53834"
                           yFract="0.74025403"
                           z3="5.07051"
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                           y3="9.31956"
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                           z3="7.57216"
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                           y3="11.22918"
                           yFract="0.87147719"
                           z3="3.33031"
                           zFract="0.25845958"/>
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                           y3="11.92183"
                           yFract="0.92523255"
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                     <atom elementType="Cu"
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                           zFract="0.26643771"/>
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                           y3="7.67128"
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                           y3="4.98747"
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                           y3="5.20847"
                           yFract="0.40422032"
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                           y3="2.78313"
                           yFract="0.21599389"
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                           yFract="0.26456192"
                           z3="9.53134"
                           zFract="0.73971077"/>
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                           xFract="0.46079132"
                           y3="8.97858"
                           yFract="0.69681202"
                           z3="3.03516"
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                           xFract="0.72836211"
                           y3="0.62432"
                           yFract="0.04845239"
                           z3="7.7951"
                           zFract="0.60496419"/>
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                           xFract="0.94053458"
                           y3="0.55398"
                           yFract="0.04299343"
                           z3="5.39603"
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                           xFract="0.73500693"
                           y3="2.86192"
                           yFract="0.22210865"
                           z3="5.83685"
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                           xFract="0.89825359"
                           y3="11.50937"
                           yFract="0.89322225"
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                           zFract="0.91974798"/>
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                           y3="11.88938"
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                           xFract="0.5987175"
                           y3="9.52776"
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                           yFract="0.5828016"
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                           xFract="0.39210956"
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                           xFract="0.5768149"
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                           y3="7.52664"
                           yFract="0.58412948"
                           z3="7.53393"
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                           xFract="0.57683818"
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                           yFract="0.41579948"
                           z3="5.17737"
                           zFract="0.40180671"/>
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                           xFract="0.42462354"
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                           yFract="0.39855803"
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                           zFract="0.55773258"/>
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                           xFract="0.60702625"
                           y3="7.36659"
                           yFract="0.57170828"
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                           xFract="0.40283036"
                           y3="7.66724"
                           yFract="0.5950412"
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                           xFract="0.60205466"
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                           yFract="0.38679339"
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                           zFract="0.06233418"/>
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                           xFract="0.42058713"
                           y3="5.20962"
                           yFract="0.40430957"
                           z3="3.00078"
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                           xFract="0.55962777"
                           y3="2.77838"
                           yFract="0.21562525"
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                           xFract="0.44340551"
                           y3="3.40427"
                           yFract="0.26419949"
                           z3="9.53824"
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                           xFract="0.46105907"
                           y3="8.97343"
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                           z3="3.03503"
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                     <atom elementType="Cu"
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                           xFract="0.72843118"
                           y3="0.6192"
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                           z3="7.7941"
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                           xFract="0.94049034"
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                           xFract="0.89841424"
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                           yFract="0.89342713"
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                           xFract="0.78758808"
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                           xFract="0.90802913"
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                           xFract="0.75307647"
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                           yFract="0.74264902"
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                           xFract="0.91232397"
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                           xFract="0.75642914"
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                           xFract="0.92559964"
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                     <bond atomRefs2="a90 a101" order="S"/>
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                     <bond atomRefs2="a103 a105" order="S"/>
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               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.31778"
                           xFract="0.10227062"
                           y3="0.77775"
                           yFract="0.06035983"
                           z3="3.05021"
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                     <atom elementType="Cu"
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                           x3="9.76569"
                           xFract="0.75789827"
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                           yFract="0.27798738"
                           z3="0.93345"
                           zFract="0.07244344"/>
                     <atom elementType="Cu"
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                           x3="11.70276"
                           xFract="0.90823091"
                           y3="1.60572"
                           yFract="0.12461714"
                           z3="0.79372"
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                     <atom elementType="Cu"
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                           yFract="0.10083332"
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                           yFract="0.95820831"
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                     <atom elementType="Cu"
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                           y3="11.66106"
                           yFract="0.90499465"
                           z3="9.39912"
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                           xFract="0.57482658"
                           y3="9.95906"
                           yFract="0.77290538"
                           z3="9.37934"
                           zFract="0.72791431"/>
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                           xFract="0.38821129"
                           y3="10.29028"
                           yFract="0.79861079"
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                           yFract="0.93415362"
                           z3="7.64327"
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                           xFract="0.42059489"
                           y3="11.77316"
                           yFract="0.91369453"
                           z3="5.40482"
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                           xFract="0.58467662"
                           y3="9.53749"
                           yFract="0.74018806"
                           z3="5.06833"
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                           xFract="0.45194786"
                           y3="9.32146"
                           yFract="0.72342235"
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                           y3="11.22909"
                           yFract="0.8714702"
                           z3="3.32524"
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                           y3="11.92469"
                           yFract="0.92545451"
                           z3="0.89137"
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                           xFract="0.91557188"
                           y3="3.56312"
                           yFract="0.27652756"
                           z3="3.42564"
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                           xFract="0.59876252"
                           y3="9.5270"
                           yFract="0.73937395"
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                           xFract="0.58215124"
                           y3="7.50911"
                           yFract="0.58276901"
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                           xFract="0.57705859"
                           y3="5.35436"
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                           z3="9.1503"
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                           yFract="0.41808582"
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                           yFract="0.41600359"
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                           y3="7.6631"
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                           z3="2.99797"
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                           xFract="0.55933441"
                           y3="2.77368"
                           yFract="0.2152605"
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                           y3="3.39953"
                           yFract="0.26383163"
                           z3="9.54517"
                           zFract="0.74078409"/>
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                           xFract="0.46132371"
                           y3="8.96844"
                           yFract="0.69602508"
                           z3="3.03492"
                           zFract="0.23553488"/>
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                           x3="9.3870"
                           xFract="0.72850879"
                           y3="0.61423"
                           yFract="0.04766933"
                           z3="7.79294"
                           zFract="0.60479656"/>
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                           xFract="0.94043524"
                           y3="0.54858"
                           yFract="0.04257434"
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                           zFract="0.41935782"/>
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                           xFract="0.73500305"
                           y3="2.85003"
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                           zFract="0.45350468"/>
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                           yFract="0.89364599"
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                           zFract="0.72737261"/>
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                           xFract="0.94118881"
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                           xFract="0.76608982"
                           y3="9.50909"
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                           x3="1.31882"
                           xFract="0.10235133"
                           y3="0.77819"
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                     <atom elementType="Cu"
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                           y3="9.96233"
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                           y3="10.2983"
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                           y3="12.03256"
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                           y3="11.77485"
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                           z3="5.40566"
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                           xFract="0.58451985"
                           y3="9.53697"
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                           z3="5.06727"
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                           y3="9.32254"
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                           z3="7.55863"
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                           y3="11.22918"
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                           z3="3.32254"
                           zFract="0.25785657"/>
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                           y3="11.92613"
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                           z3="0.89191"
                           zFract="0.06921959"/>
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                           y3="3.56685"
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                           zFract="0.06120033"/>
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                           y3="5.21194"
                           yFract="0.40448963"
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                           zFract="0.23246004"/>
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                           y3="2.76907"
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                           z3="12.14605"
                           zFract="0.94263388"/>
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                           y3="3.39471"
                           yFract="0.26345756"
                           z3="9.55211"
                           zFract="0.74132269"/>
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                           y3="8.96363"
                           yFract="0.69565178"
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                           y3="0.60944"
                           yFract="0.04729758"
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                           xFract="0.94037082"
                           y3="0.54611"
                           yFract="0.04238265"
                           z3="5.40737"
                           zFract="0.41965661"/>
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                           xFract="0.73500072"
                           y3="2.84422"
                           yFract="0.22073498"
                           z3="5.84664"
                           zFract="0.45374759"/>
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                           xFract="0.89876037"
                           y3="11.51783"
                           yFract="0.89387881"
                           z3="11.85605"
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                           yFract="0.92374558"
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                           zFract="0.72694809"/>
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                           xFract="0.59883702"
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                           xFract="0.39200323"
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                           z3="9.14231"
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                           xFract="0.43209799"
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                           yFract="0.4177358"
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                           xFract="0.57355768"
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                           xFract="0.57622818"
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                           xFract="0.42499683"
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                           xFract="0.60636114"
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                           xFract="0.60268639"
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                           xFract="0.42111409"
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                           xFract="0.55877098"
                           y3="2.76455"
                           yFract="0.21455193"
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                           xFract="0.44239738"
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                           xFract="0.46183903"
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                           xFract="0.94029865"
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                           xFract="0.78807779"
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                           xFract="0.90770162"
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               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.32014"
                           xFract="0.10245378"
                           y3="0.7785"
                           yFract="0.06041804"
                           z3="3.05635"
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                     <atom elementType="Cu"
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                           xFract="0.75846946"
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                           yFract="0.27891557"
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                           y3="1.61171"
                           yFract="0.12508202"
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                           yFract="0.90571795"
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                           xFract="0.57529843"
                           y3="9.96884"
                           yFract="0.77366439"
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                           yFract="0.80045398"
                           z3="11.73047"
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                           yFract="0.93313928"
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                           y3="11.77839"
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                           xFract="0.58422028"
                           y3="9.53568"
                           yFract="0.74004759"
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                           y3="9.32495"
                           yFract="0.7236932"
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                           yFract="0.87150746"
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                           y3="11.92894"
                           yFract="0.92578435"
                           z3="0.89334"
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                           yFract="0.27737815"
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                           y3="9.52478"
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                           xFract="0.55850323"
                           y3="2.76015"
                           yFract="0.21421046"
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                           yFract="0.26270165"
                           z3="9.56584"
                           zFract="0.74238825"/>
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                           xFract="0.46208893"
                           y3="8.95459"
                           yFract="0.6949502"
                           z3="3.03465"
                           zFract="0.23551392"/>
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                           x3="9.39043"
                           xFract="0.72877499"
                           y3="0.60038"
                           yFract="0.04659445"
                           z3="7.78876"
                           zFract="0.60447216"/>
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                           xFract="0.94021871"
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                           yFract="0.04203497"
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                           yFract="0.89437861"
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                           x3="1.32047"
                           xFract="0.10247939"
                           y3="0.77846"
                           yFract="0.06041493"
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                           y3="3.5978"
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                           y3="1.6132"
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                     <atom elementType="Cu"
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                           y3="1.2811"
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                           y3="12.35916"
                           yFract="0.95917298"
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                           y3="11.67358"
                           yFract="0.9059663"
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                     <atom elementType="Cu"
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                           y3="9.97204"
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                           y3="10.32169"
                           yFract="0.80104846"
                           z3="11.7315"
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                           y3="12.01912"
                           yFract="0.93278306"
                           z3="7.65057"
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                           y3="11.78021"
                           yFract="0.91424167"
                           z3="5.40813"
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                           xFract="0.58408059"
                           y3="9.53491"
                           yFract="0.73998783"
                           z3="5.06419"
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                     <atom elementType="Cu"
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                           y3="9.32624"
                           yFract="0.72379331"
                           z3="7.54529"
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                           y3="11.22985"
                           yFract="0.87152919"
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                           zFract="0.25718758"/>
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                           y3="11.93028"
                           yFract="0.92588834"
                           z3="0.89422"
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                           xFract="0.9143899"
                           y3="3.57758"
                           yFract="0.27764978"
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                           z3="9.13478"
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                           y3="7.64604"
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                           yFract="0.38558425"
                           z3="0.7673"
                           zFract="0.05954882"/>
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                           xFract="0.42142375"
                           y3="5.2154"
                           yFract="0.40475815"
                           z3="2.98825"
                           zFract="0.2319129"/>
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                           y3="2.75588"
                           yFract="0.21387907"
                           z3="12.14047"
                           zFract="0.94220082"/>
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                           xFract="0.44171598"
                           y3="3.38009"
                           yFract="0.26232292"
                           z3="9.57258"
                           zFract="0.74291133"/>
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                           xFract="0.46233184"
                           y3="8.95039"
                           yFract="0.69462425"
                           z3="3.03459"
                           zFract="0.23550927"/>
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                           xFract="0.72886812"
                           y3="0.59613"
                           yFract="0.04626462"
                           z3="7.7872"
                           zFract="0.60435109"/>
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                           xFract="0.94013334"
                           y3="0.53962"
                           yFract="0.04187897"
                           z3="5.41909"
                           zFract="0.42056618"/>
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                           xFract="0.73498287"
                           y3="2.82768"
                           yFract="0.21945134"
                           z3="5.85508"
                           zFract="0.45440261"/>
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                           xFract="0.89932071"
                           y3="11.52767"
                           yFract="0.89464248"
                           z3="11.86134"
                           zFract="0.92053803"/>
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                           y3="11.91637"
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                           z3="9.35075"
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                           y3="9.67337"
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                           y3="11.55646"
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                           z3="7.25325"
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                           y3="7.46667"
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                           xFract="0.42540117"
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                           y3="2.75174"
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                           z3="12.13854"
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                           z3="9.57922"
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               <molecule id="calculation.position.118">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="1.3206"
                           xFract="0.10248948"
                           y3="0.7782"
                           yFract="0.06039475"
                           z3="3.06433"
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                     <atom elementType="Cu"
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                           x3="9.77922"
                           xFract="0.75894831"
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                           yFract="0.27981195"
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                     <atom elementType="Cu"
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                           xFract="0.90999417"
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                           yFract="0.09875264"
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                           yFract="0.90647308"
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                           xFract="0.5757377"
                           y3="9.97826"
                           yFract="0.77439546"
                           z3="9.40199"
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                           y3="10.33649"
                           yFract="0.80219706"
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                           y3="12.00971"
                           yFract="0.93205277"
                           z3="7.65369"
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                           xFract="0.42189483"
                           y3="11.78383"
                           yFract="0.91452261"
                           z3="5.40977"
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                           xFract="0.58382525"
                           y3="9.53308"
                           yFract="0.73984581"
                           z3="5.06212"
                           zFract="0.39286236"/>
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                           xFract="0.4506681"
                           y3="9.32898"
                           yFract="0.72400596"
                           z3="7.53674"
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                           y3="11.23057"
                           yFract="0.87158506"
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                           zFract="0.2567134"/>
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                           y3="11.93281"
                           yFract="0.92608469"
                           z3="0.89633"
                           zFract="0.06956262"/>
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                           xFract="0.91380629"
                           y3="3.58435"
                           yFract="0.27817519"
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                           y3="9.52268"
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                           xFract="0.58499559"
                           y3="7.50803"
                           yFract="0.58268519"
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                           xFract="0.55776906"
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                           yFract="0.21324656"
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                           yFract="0.2615678"
                           z3="9.58573"
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                           xFract="0.46279982"
                           y3="8.94268"
                           yFract="0.69402589"
                           z3="3.0345"
                           zFract="0.23550228"/>
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                           x3="9.39399"
                           xFract="0.72905127"
                           y3="0.58818"
                           yFract="0.04564763"
                           z3="7.78396"
                           zFract="0.60409964"/>
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                           xFract="0.93994863"
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                           yFract="0.04159958"
                           z3="5.42684"
                           zFract="0.42116764"/>
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                           xFract="0.73495959"
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                           yFract="0.21866672"
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                           yFract="0.89519195"
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                           yFract="0.92551039"
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                           xFract="0.94345109"
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                           x3="1.32045"
                           xFract="0.10247783"
                           y3="0.77806"
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                           y3="1.61631"
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                           y3="10.3436"
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                           yFract="0.9316818"
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                           yFract="0.91465998"
                           z3="5.4106"
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                           y3="9.53201"
                           yFract="0.73976277"
                           z3="5.06106"
                           zFract="0.39278009"/>
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                           y3="9.3304"
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                           y3="11.23098"
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                           y3="11.93397"
                           yFract="0.92617472"
                           z3="0.89756"
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                           y3="4.96115"
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                           y3="5.21871"
                           yFract="0.40501503"
                           z3="2.98278"
                           zFract="0.23148838"/>
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                           yFract="0.21294699"
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                           zFract="0.94174914"/>
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                           y3="3.36555"
                           yFract="0.2611945"
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                           zFract="0.74442547"/>
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                           y3="8.93917"
                           yFract="0.69375348"
                           z3="3.03447"
                           zFract="0.23549995"/>
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                           xFract="0.72913897"
                           y3="0.58448"
                           yFract="0.04536048"
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                           xFract="0.93985162"
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                           yFract="0.04147541"
                           z3="5.43065"
                           zFract="0.42146333"/>
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                           xFract="0.73494407"
                           y3="2.81283"
                           yFract="0.21829886"
                           z3="5.86191"
                           zFract="0.45493267"/>
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                           xFract="0.89990044"
                           y3="11.5384"
                           yFract="0.89547522"
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                           zFract="0.72450964"/>
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                           xFract="0.9132413"
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                           yFract="0.27867964"
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                           yFract="0.73893391"
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                           yFract="0.59174518"
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                           xFract="0.43441382"
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                           z3="11.26377"
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                           xFract="0.57434696"
                           y3="7.50155"
                           yFract="0.58218229"
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                           xFract="0.57508036"
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                           yFract="0.41748591"
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                           xFract="0.42580629"
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                           z3="7.16698"
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                           xFract="0.60510156"
                           y3="7.29947"
                           yFract="0.56649921"
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                           xFract="0.40661842"
                           y3="7.62903"
                           yFract="0.59207579"
                           z3="1.13357"
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                           xFract="0.60363088"
                           y3="4.95914"
                           yFract="0.38487026"
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                           zFract="0.05751781"/>
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                           yFract="0.4050973"
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                           xFract="0.55734066"
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                           yFract="0.21265829"
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                           xFract="0.44037336"
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                           z3="9.5983"
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                     <atom elementType="Cu"
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                           xFract="0.93108732"
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               <molecule id="calculation.position.121">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="1.3198"
                           xFract="0.10242739"
                           y3="0.77792"
                           yFract="0.06037302"
                           z3="3.07326"
                           zFract="0.23851038"/>
                     <atom elementType="Cu"
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                           x3="9.78434"
                           xFract="0.75934566"
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                           yFract="0.28064934"
                           z3="0.87586"
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                     <atom elementType="Cu"
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                           xFract="0.9108921"
                           y3="1.61742"
                           yFract="0.12552516"
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                     <atom elementType="Cu"
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                           yFract="0.09780582"
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                     <atom elementType="Cu"
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                           yFract="0.96005849"
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                           y3="11.69022"
                           yFract="0.9072577"
                           z3="9.39526"
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                           xFract="0.57614902"
                           y3="9.98696"
                           yFract="0.77507065"
                           z3="9.41405"
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                           y3="10.35721"
                           yFract="0.80380511"
                           z3="11.73666"
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                           y3="11.99527"
                           yFract="0.9309321"
                           z3="7.65781"
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                           xFract="0.42248853"
                           y3="11.78897"
                           yFract="0.91492152"
                           z3="5.41232"
                           zFract="0.42004077"/>
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                           x3="7.51869"
                           xFract="0.58351249"
                           y3="9.52956"
                           yFract="0.73957263"
                           z3="5.05887"
                           zFract="0.39261013"/>
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                           xFract="0.44988425"
                           y3="9.33335"
                           yFract="0.72434511"
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                           zFract="0.58396961"/>
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                           xFract="0.61033546"
                           y3="11.23188"
                           yFract="0.87168673"
                           z3="3.29825"
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                           xFract="0.4217466"
                           y3="11.93604"
                           yFract="0.92633537"
                           z3="0.9004"
                           zFract="0.06987848"/>
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                           x3="11.7638"
                           xFract="0.91296812"
                           y3="3.59401"
                           yFract="0.27892488"
                           z3="3.38561"
                           zFract="0.26275132"/>
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                           y3="9.52065"
                           yFract="0.73888114"
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                           xFract="0.58637546"
                           y3="7.50803"
                           yFract="0.58268519"
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                           yFract="0.59194929"
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                           y3="5.39204"
                           yFract="0.41846687"
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                           xFract="0.43476616"
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                           yFract="0.41647234"
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                           yFract="0.4009794"
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                           yFract="0.59175216"
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                           xFract="0.60373954"
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                           yFract="0.38473056"
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                           x3="7.17895"
                           xFract="0.55714586"
                           y3="2.73657"
                           yFract="0.21238045"
                           z3="12.13077"
                           zFract="0.94144802"/>
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                           xFract="0.44004585"
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                           yFract="0.260458"
                           z3="9.60435"
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                           x3="5.9717"
                           xFract="0.46345328"
                           y3="8.93283"
                           yFract="0.69326145"
                           z3="3.03442"
                           zFract="0.23549607"/>
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                           x3="9.39721"
                           xFract="0.72930117"
                           y3="0.5776"
                           yFract="0.04482653"
                           z3="7.77899"
                           zFract="0.60371392"/>
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                           xFract="0.93964906"
                           y3="0.53161"
                           yFract="0.04125733"
                           z3="5.43813"
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                           xFract="0.73490604"
                           y3="2.80393"
                           yFract="0.21760815"
                           z3="5.86554"
                           zFract="0.45521439"/>
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                           xFract="0.9002846"
                           y3="11.54589"
                           yFract="0.8960565"
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                           xFract="0.78901064"
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                           yFract="0.92652163"
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                           zFract="0.72377314"/>
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                           x3="12.17052"
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                           x3="1.31934"
                           xFract="0.10239169"
                           y3="0.77798"
                           yFract="0.06037768"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="9.98965"
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                           y3="10.3637"
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                           z3="11.7377"
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                           y3="11.9904"
                           yFract="0.93055415"
                           z3="7.65905"
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                           xFract="0.42268178"
                           y3="11.79055"
                           yFract="0.91504414"
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                           xFract="0.58342868"
                           y3="9.52817"
                           yFract="0.73946475"
                           z3="5.05773"
                           zFract="0.39252165"/>
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                           y3="9.33486"
                           yFract="0.7244623"
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                           y3="11.23236"
                           yFract="0.87172398"
                           z3="3.29496"
                           zFract="0.25571613"/>
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                           y3="11.93693"
                           yFract="0.92640444"
                           z3="0.9020"
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                     <atom elementType="Cu"
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                           y3="3.59712"
                           yFract="0.27916625"
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                           yFract="0.4052564"
                           z3="2.97889"
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                           xFract="0.55696348"
                           y3="2.73312"
                           yFract="0.2121127"
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                           zFract="0.94129824"/>
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                           xFract="0.43972223"
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                           yFract="0.26009634"
                           z3="9.61023"
                           zFract="0.74583329"/>
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                           xFract="0.46365894"
                           y3="8.92999"
                           yFract="0.69304104"
                           z3="3.0344"
                           zFract="0.23549452"/>
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                           xFract="0.72937335"
                           y3="0.5744"
                           yFract="0.04457819"
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                           xFract="0.93954585"
                           y3="0.53038"
                           yFract="0.04116187"
                           z3="5.44178"
                           zFract="0.42232711"/>
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                           xFract="0.73488276"
                           y3="2.79978"
                           yFract="0.21728607"
                           z3="5.86709"
                           zFract="0.45533468"/>
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                           xFract="0.90047396"
                           y3="11.54971"
                           yFract="0.89635297"
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                           yFract="0.92684292"
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                           zFract="0.93566078"/>
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                           xFract="0.59894645"
                           y3="9.51928"
                           yFract="0.73877481"
                           z3="1.08736"
                           zFract="0.08438812"/>
                     <atom elementType="Cu"
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                           x3="7.56696"
                           xFract="0.58725864"
                           y3="7.50813"
                           yFract="0.58269295"
                           z3="11.42373"
                           zFract="0.88657588"/>
                     <atom elementType="Cu"
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                           xFract="0.39168581"
                           y3="7.63293"
                           yFract="0.59237846"
                           z3="9.89841"
                           zFract="0.76819844"/>
                     <atom elementType="Cu"
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                           xFract="0.57945358"
                           y3="5.40017"
                           yFract="0.41909783"
                           z3="9.11284"
                           zFract="0.70723171"/>
                     <atom elementType="Cu"
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                           xFract="0.43543747"
                           y3="5.36128"
                           yFract="0.41607964"
                           z3="11.25465"
                           zFract="0.87345387"/>
                     <atom elementType="Cu"
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                           x3="7.40578"
                           xFract="0.57474974"
                           y3="7.49329"
                           yFract="0.58154124"
                           z3="7.4813"
                           zFract="0.58061072"/>
                     <atom elementType="Cu"
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                           xFract="0.57458444"
                           y3="5.38482"
                           yFract="0.41790654"
                           z3="5.18994"
                           zFract="0.40278224"/>
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                           xFract="0.4261889"
                           y3="5.17381"
                           yFract="0.40153042"
                           z3="7.16169"
                           zFract="0.55580634"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.60456994"
                           y3="7.28001"
                           yFract="0.56498895"
                           z3="2.53843"
                           zFract="0.19700315"/>
                     <atom elementType="Cu"
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                           xFract="0.40786636"
                           y3="7.61665"
                           yFract="0.591115"
                           z3="1.13625"
                           zFract="0.08818239"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.60391493"
                           y3="4.95434"
                           yFract="0.38449774"
                           z3="0.72355"
                           zFract="0.05615346"/>
                     <atom elementType="Cu"
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                           xFract="0.4222138"
                           y3="5.2228"
                           yFract="0.40533245"
                           z3="2.97793"
                           zFract="0.23111198"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.5567943"
                           y3="2.72979"
                           yFract="0.21185427"
                           z3="12.12694"
                           zFract="0.94115078"/>
                     <atom elementType="Cu"
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                           xFract="0.43940093"
                           y3="3.3468"
                           yFract="0.25973934"
                           z3="9.61593"
                           zFract="0.74627565"/>
                     <atom elementType="Cu"
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                           xFract="0.46386073"
                           y3="8.92736"
                           yFract="0.69283693"
                           z3="3.03438"
                           zFract="0.23549297"/>
                     <atom elementType="Cu"
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                           x3="9.39899"
                           xFract="0.72943932"
                           y3="0.57135"
                           yFract="0.04434148"
                           z3="7.77573"
                           zFract="0.60346092"/>
                     <atom elementType="Cu"
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                           xFract="0.93944107"
                           y3="0.52926"
                           yFract="0.04107495"
                           z3="5.44537"
                           zFract="0.42260572"/>
                     <atom elementType="Cu"
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                           xFract="0.73485792"
                           y3="2.79581"
                           yFract="0.21697797"
                           z3="5.86847"
                           zFract="0.45544178"/>
                     <atom elementType="Cu"
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                           xFract="0.90066178"
                           y3="11.55359"
                           yFract="0.89665409"
                           z3="11.87362"
                           zFract="0.92149106"/>
                     <atom elementType="Cu"
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                           xFract="0.78923338"
                           y3="11.94662"
                           yFract="0.92715646"
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                     <atom elementType="Cu"
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                           xFract="0.90678352"
                           y3="9.65423"
                           yFract="0.74924805"
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                           zFract="0.74690971"/>
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                           xFract="0.75352737"
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                           yFract="0.73872282"
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                           zFract="0.93575701"/>
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                           xFract="0.91009506"
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                           yFract="0.89696219"
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                     <atom elementType="Cu"
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                           xFract="0.7563267"
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                           yFract="0.94721509"
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                           xFract="0.92239054"
                           y3="10.1338"
                           yFract="0.78646665"
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                           zFract="0.41550224"/>
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                           xFract="0.74596444"
                           y3="9.96651"
                           yFract="0.77348356"
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                     <atom elementType="Cu"
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                           xFract="0.93087467"
                           y3="11.67105"
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                           zFract="0.25907347"/>
                     <atom elementType="Cu"
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                           xFract="0.74739942"
                           y3="11.53239"
                           yFract="0.89500879"
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                           zFract="0.08851766"/>
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                           z3="1.00204"
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                     <atom elementType="Cu"
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                           xFract="0.7316139"
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                           xFract="0.90580255"
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                           xFract="0.86455375"
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                           xFract="0.90651422"
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                           xFract="0.8059114"
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                           xFract="0.90443664"
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                     <bond atomRefs2="a90 a101" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.31822"
                           xFract="0.10230477"
                           y3="0.77844"
                           yFract="0.06041338"
                           z3="3.08251"
                           zFract="0.23922826"/>
                     <atom elementType="Cu"
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                           x3="9.78873"
                           xFract="0.75968636"
                           y3="3.62605"
                           yFract="0.28141145"
                           z3="0.85551"
                           zFract="0.06639465"/>
                     <atom elementType="Cu"
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                           x3="11.74822"
                           xFract="0.91175898"
                           y3="1.6180"
                           yFract="0.12557017"
                           z3="0.78217"
                           zFract="0.06070286"/>
                     <atom elementType="Cu"
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                           x3="9.34007"
                           xFract="0.72486664"
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                           yFract="0.09693738"
                           z3="2.85643"
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                     <atom elementType="Cu"
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                           xFract="0.54217135"
                           y3="12.37546"
                           yFract="0.96043799"
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                           zFract="0.92809475"/>
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                           xFract="0.40498554"
                           y3="11.70082"
                           yFract="0.90808035"
                           z3="9.3943"
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                           x3="7.42896"
                           xFract="0.5765487"
                           y3="9.99468"
                           yFract="0.77566978"
                           z3="9.42608"
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                           xFract="0.39116429"
                           y3="10.37609"
                           yFract="0.80527035"
                           z3="11.73978"
                           zFract="0.91110397"/>
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                           xFract="0.56323966"
                           y3="11.9806"
                           yFract="0.92979359"
                           z3="7.66138"
                           zFract="0.59458642"/>
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                           x3="5.45128"
                           xFract="0.42306439"
                           y3="11.79344"
                           yFract="0.91526843"
                           z3="5.4151"
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                           x3="7.51586"
                           xFract="0.58329286"
                           y3="9.52504"
                           yFract="0.73922184"
                           z3="5.05529"
                           zFract="0.39233229"/>
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                           x3="5.78582"
                           xFract="0.44902746"
                           y3="9.33797"
                           yFract="0.72470366"
                           z3="7.51323"
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                           xFract="0.6109734"
                           y3="11.23335"
                           yFract="0.87180081"
                           z3="3.28825"
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                           xFract="0.42089679"
                           y3="11.93841"
                           yFract="0.9265193"
                           z3="0.90559"
                           zFract="0.07028127"/>
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                           x3="11.7538"
                           xFract="0.91219204"
                           y3="3.60322"
                           yFract="0.27963966"
                           z3="3.37145"
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                           y3="9.51858"
                           yFract="0.73872049"
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                           xFract="0.58768782"
                           y3="7.50819"
                           yFract="0.58269761"
                           z3="11.42341"
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                           y3="7.63584"
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                           z3="9.89653"
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                           xFract="0.57963984"
                           y3="5.40417"
                           yFract="0.41940826"
                           z3="9.11024"
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                           xFract="0.43575722"
                           y3="5.35867"
                           yFract="0.41587709"
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                           y3="7.49061"
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                           yFract="0.41802684"
                           z3="5.19079"
                           zFract="0.40284821"/>
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                           y3="5.17736"
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                           z3="7.16015"
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                           yFract="0.56451477"
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                           y3="7.6126"
                           yFract="0.59080069"
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                           xFract="0.60398167"
                           y3="4.95314"
                           yFract="0.38440461"
                           z3="0.71808"
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                           xFract="0.42228986"
                           y3="5.22376"
                           yFract="0.40540696"
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                           id="a28"
                           x3="7.1724"
                           xFract="0.55663753"
                           y3="2.72659"
                           yFract="0.21160592"
                           z3="12.12506"
                           zFract="0.94100488"/>
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                           x3="5.65769"
                           xFract="0.43908351"
                           y3="3.34227"
                           yFract="0.25938778"
                           z3="9.62144"
                           zFract="0.74670327"/>
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                           x3="5.97948"
                           xFract="0.46405707"
                           y3="8.92494"
                           yFract="0.69264912"
                           z3="3.03435"
                           zFract="0.23549064"/>
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                           x3="9.39974"
                           xFract="0.72949752"
                           y3="0.56844"
                           yFract="0.04411564"
                           z3="7.77413"
                           zFract="0.60333675"/>
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                           x3="12.10355"
                           xFract="0.93933553"
                           y3="0.52825"
                           yFract="0.04099657"
                           z3="5.44891"
                           zFract="0.42288046"/>
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                           xFract="0.73483154"
                           y3="2.79201"
                           yFract="0.21668305"
                           z3="5.86968"
                           zFract="0.45553569"/>
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                           xFract="0.90084804"
                           y3="11.5575"
                           yFract="0.89695753"
                           z3="11.87529"
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                           xFract="0.7893397"
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                           yFract="0.92745991"
                           z3="9.31301"
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                           yFract="0.89494903"
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                           xFract="0.94558299"
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                           x3="9.91266"
                           xFract="0.76930435"
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                           x3="1.31757"
                           xFract="0.10225432"
                           y3="0.77887"
                           yFract="0.06044675"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="9.9970"
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                           xFract="0.39143514"
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                           yFract="0.80572824"
                           z3="11.74083"
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                           y3="11.97567"
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                           z3="7.66247"
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                           xFract="0.4232553"
                           y3="11.79475"
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                           z3="5.4161"
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                           xFract="0.58324242"
                           y3="9.52328"
                           yFract="0.73908525"
                           z3="5.05399"
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                           y3="9.33956"
                           yFract="0.72482706"
                           z3="7.50961"
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                           y3="11.23387"
                           yFract="0.87184117"
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                           zFract="0.25492918"/>
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                           xFract="0.4206337"
                           y3="11.93898"
                           yFract="0.92656354"
                           z3="0.90759"
                           zFract="0.07043649"/>
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                           y3="3.60622"
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                           zFract="0.08829725"/>
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                           xFract="0.42235738"
                           y3="5.2247"
                           yFract="0.40547991"
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                           xFract="0.55649395"
                           y3="2.7235"
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                           z3="12.12321"
                           zFract="0.94086131"/>
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                           yFract="0.25904165"
                           z3="9.62676"
                           zFract="0.74711615"/>
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                           xFract="0.46425032"
                           y3="8.92271"
                           yFract="0.69247605"
                           z3="3.03432"
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                           xFract="0.72954719"
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                           yFract="0.04389989"
                           z3="7.77256"
                           zFract="0.6032149"/>
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                           xFract="0.9392292"
                           y3="0.52733"
                           yFract="0.04092517"
                           z3="5.4524"
                           zFract="0.42315131"/>
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                           xFract="0.73480282"
                           y3="2.78836"
                           yFract="0.21639978"
                           z3="5.87074"
                           zFract="0.45561795"/>
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                           xFract="0.90103119"
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                           yFract="0.89726564"
                           z3="11.87694"
                           zFract="0.92174872"/>
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                           yFract="0.92775327"
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                           zFract="0.72245923"/>
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                           y3="9.6493"
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                           xFract="0.59892782"
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                           yFract="0.58270925"
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                           zFract="0.76772968"/>
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                           xFract="0.58000227"
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                           yFract="0.42002059"
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                           yFract="0.41545645"
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                           xFract="0.57515408"
                           y3="7.48534"
                           yFract="0.58092426"
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                           xFract="0.57414518"
                           y3="5.3891"
                           yFract="0.41823871"
                           z3="5.1924"
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                           xFract="0.42653425"
                           y3="5.18447"
                           yFract="0.40235773"
                           z3="7.15746"
                           zFract="0.55547806"/>
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                           xFract="0.60412292"
                           y3="7.2622"
                           yFract="0.56360675"
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                           xFract="0.40909645"
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                           yFract="0.5901806"
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                           zFract="0.08834615"/>
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                           xFract="0.6040717"
                           y3="4.95133"
                           yFract="0.38426414"
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                           xFract="0.42241714"
                           y3="5.22562"
                           yFract="0.40555131"
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                           zFract="0.23096375"/>
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                           xFract="0.55636279"
                           y3="2.72052"
                           yFract="0.21113484"
                           z3="12.12139"
                           zFract="0.94072006"/>
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                           xFract="0.43845566"
                           y3="3.33342"
                           yFract="0.25870095"
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                           zFract="0.7475135"/>
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                           xFract="0.46444046"
                           y3="8.92068"
                           yFract="0.69231851"
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                           zFract="0.23548521"/>
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                           xFract="0.7295891"
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                           xFract="0.73477333"
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                           xFract="0.90121279"
                           y3="11.56548"
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                           zFract="0.92187444"/>
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                           yFract="0.92803654"
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                           xFract="0.90646299"
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                           xFract="0.92142509"
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               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.31615"
                           xFract="0.10214412"
                           y3="0.78019"
                           yFract="0.06054919"
                           z3="3.09178"
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                           x3="9.79278"
                           xFract="0.76000067"
                           y3="3.63474"
                           yFract="0.28208587"
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                           zFract="0.06482386"/>
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                           x3="11.75878"
                           xFract="0.91257853"
                           y3="1.61771"
                           yFract="0.12554767"
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                           yFract="0.09614422"
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                           y3="11.71212"
                           yFract="0.90895732"
                           z3="9.39313"
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                           xFract="0.57695848"
                           y3="10.00122"
                           yFract="0.77617734"
                           z3="9.43784"
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                           xFract="0.39198771"
                           y3="10.39324"
                           yFract="0.80660133"
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                           y3="11.96572"
                           yFract="0.92863878"
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                           xFract="0.42363947"
                           y3="11.79705"
                           yFract="0.91554859"
                           z3="5.41823"
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                           xFract="0.5831749"
                           y3="9.51939"
                           yFract="0.73878335"
                           z3="5.05117"
                           zFract="0.39201254"/>
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                           y3="9.34285"
                           yFract="0.72508239"
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                           y3="11.23492"
                           yFract="0.87192266"
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                           y3="11.93979"
                           yFract="0.9266264"
                           z3="0.9120"
                           zFract="0.07077874"/>
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                           xFract="0.9114827"
                           y3="3.61217"
                           yFract="0.28033425"
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                           zFract="0.26054725"/>
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                           y3="9.51633"
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                           xFract="0.58892955"
                           y3="7.50843"
                           yFract="0.58271623"
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                           z3="9.89008"
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                           yFract="0.42032171"
                           z3="9.10308"
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                           z3="11.24574"
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                           y3="7.60065"
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                           yFract="0.38421679"
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                           yFract="0.40562038"
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                           xFract="0.55624405"
                           y3="2.71763"
                           yFract="0.21091055"
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                           yFract="0.25836645"
                           z3="9.63679"
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                           x3="5.98684"
                           xFract="0.46462827"
                           y3="8.91883"
                           yFract="0.69217493"
                           z3="3.03423"
                           zFract="0.23548133"/>
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                           x3="9.40133"
                           xFract="0.72962092"
                           y3="0.56046"
                           yFract="0.04349633"
                           z3="7.76953"
                           zFract="0.60297975"/>
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                           xFract="0.93901345"
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                           yFract="0.04080332"
                           z3="5.45922"
                           zFract="0.4236806"/>
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                           xFract="0.73474229"
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                           y3="11.56954"
                           yFract="0.89789194"
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                           x3="1.31539"
                           xFract="0.10208514"
                           y3="0.7811"
                           yFract="0.06061982"
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                           y3="1.61749"
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                           y3="12.38019"
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                           y3="10.0031"
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                           y3="10.3986"
                           yFract="0.80701731"
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                           y3="11.9607"
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                           y3="11.79804"
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                           xFract="0.58315938"
                           y3="9.51723"
                           yFract="0.73861572"
                           z3="5.04965"
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                           y3="9.34455"
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                           z3="7.49911"
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                           y3="11.23546"
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                           yFract="0.92664347"
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                           y3="7.59671"
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                           y3="2.71483"
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                           y3="3.32488"
                           yFract="0.25803817"
                           z3="9.64149"
                           zFract="0.74825932"/>
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                           xFract="0.46481375"
                           y3="8.91715"
                           yFract="0.69204455"
                           z3="3.03416"
                           zFract="0.2354759"/>
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                           xFract="0.72964343"
                           y3="0.55803"
                           yFract="0.04330774"
                           z3="7.76807"
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                           xFract="0.93890403"
                           y3="0.5251"
                           yFract="0.0407521"
                           z3="5.46256"
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                           xFract="0.73471125"
                           y3="2.77828"
                           yFract="0.21561749"
                           z3="5.8730"
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                           xFract="0.90156824"
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                           yFract="0.89821091"
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                           zFract="0.92211969"/>
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                           xFract="0.60375816"
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                           yFract="0.56233087"
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                           yFract="0.21048138"
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                           xFract="0.46499924"
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                           yFract="0.69192814"
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                           xFract="0.90174208"
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                           zFract="0.92223998"/>
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               <molecule id="calculation.position.130">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="1.31377"
                           xFract="0.10195941"
                           y3="0.78343"
                           yFract="0.06080064"
                           z3="3.1010"
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                           y3="1.61692"
                           yFract="0.12548636"
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                     <atom elementType="Cu"
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                           y3="10.00635"
                           yFract="0.77657547"
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                           yFract="0.80781202"
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                           yFract="0.92745991"
                           z3="7.6674"
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                           y3="11.79971"
                           yFract="0.91575503"
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                           xFract="0.58316326"
                           y3="9.51247"
                           yFract="0.7382463"
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                           y3="9.34808"
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                           y3="11.23657"
                           yFract="0.87205071"
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                           y3="11.94007"
                           yFract="0.92664813"
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                           yFract="0.28102419"
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                           xFract="0.55596544"
                           y3="2.70945"
                           yFract="0.21027572"
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                           xFract="0.46518472"
                           y3="8.91431"
                           yFract="0.69182414"
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                           zFract="0.23546193"/>
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                           y3="0.55344"
                           yFract="0.04295152"
                           z3="7.76525"
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                           yFract="0.04066751"
                           z3="5.46914"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           x3="1.31291"
                           xFract="0.10189267"
                           y3="0.78486"
                           yFract="0.06091162"
                           z3="3.10407"
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                     <atom elementType="Cu"
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                           xFract="0.76043373"
                           y3="3.64444"
                           yFract="0.28283867"
                           z3="0.80887"
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                     <atom elementType="Cu"
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                           x3="11.77174"
                           xFract="0.91358433"
                           y3="1.61658"
                           yFract="0.12545997"
                           z3="0.78006"
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                     <atom elementType="Cu"
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                           y3="1.22663"
                           yFract="0.09519663"
                           z3="2.85902"
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                     <atom elementType="Cu"
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                           y3="12.38267"
                           yFract="0.96099755"
                           z3="11.91654"
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                           xFract="0.40595409"
                           y3="11.7287"
                           yFract="0.91024407"
                           z3="9.39101"
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                           y3="10.00771"
                           yFract="0.77668102"
                           z3="9.45276"
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                     <atom elementType="Cu"
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                           y3="10.41372"
                           yFract="0.80819075"
                           z3="11.74747"
                           zFract="0.91170078"/>
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                           xFract="0.56401186"
                           y3="11.94537"
                           yFract="0.92705945"
                           z3="7.6683"
                           zFract="0.59512347"/>
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                           xFract="0.42442797"
                           y3="11.8004"
                           yFract="0.91580858"
                           z3="5.42305"
                           zFract="0.42087351"/>
                     <atom elementType="Cu"
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                           x3="7.51445"
                           xFract="0.58318343"
                           y3="9.50986"
                           yFract="0.73804374"
                           z3="5.04455"
                           zFract="0.39149878"/>
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                           xFract="0.4467644"
                           y3="9.34992"
                           yFract="0.72563108"
                           z3="7.48898"
                           zFract="0.58120675"/>
                     <atom elementType="Cu"
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                           xFract="0.61216702"
                           y3="11.23715"
                           yFract="0.87209573"
                           z3="3.26296"
                           zFract="0.25323267"/>
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                           xFract="0.41928719"
                           y3="11.9399"
                           yFract="0.92663493"
                           z3="0.92262"
                           zFract="0.07160294"/>
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                           xFract="0.9106422"
                           y3="3.62404"
                           yFract="0.28125546"
                           z3="3.3381"
                           zFract="0.25906415"/>
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                           y3="9.51274"
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                           z3="9.87944"
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                           y3="5.43101"
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                           z3="9.09474"
                           zFract="0.705827"/>
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                           y3="5.33889"
                           yFract="0.414342"
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                           yFract="0.57995648"
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                           y3="5.39394"
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                           z3="5.19607"
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                           y3="5.20206"
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                           z3="7.1531"
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                           y3="7.2354"
                           yFract="0.56152685"
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                           xFract="0.41114686"
                           y3="7.58496"
                           yFract="0.58865559"
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                           xFract="0.60405695"
                           y3="4.9501"
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                           zFract="0.05312674"/>
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                           xFract="0.42260029"
                           y3="5.22989"
                           yFract="0.40588269"
                           z3="2.97578"
                           zFract="0.23094513"/>
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                           id="a28"
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                           xFract="0.55589792"
                           y3="2.70687"
                           yFract="0.21007549"
                           z3="12.11288"
                           zFract="0.94005961"/>
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                           xFract="0.43689651"
                           y3="3.3127"
                           yFract="0.2570929"
                           z3="9.6542"
                           zFract="0.74924572"/>
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                           x3="5.9964"
                           xFract="0.46537021"
                           y3="8.91314"
                           yFract="0.69173334"
                           z3="3.03385"
                           zFract="0.23545184"/>
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                           x3="9.40168"
                           xFract="0.72964808"
                           y3="0.55129"
                           yFract="0.04278466"
                           z3="7.76389"
                           zFract="0.60254204"/>
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                           id="a32"
                           x3="12.0937"
                           xFract="0.93857109"
                           y3="0.52358"
                           yFract="0.04063414"
                           z3="5.47239"
                           zFract="0.4247027"/>
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                           id="a33"
                           x3="9.46568"
                           xFract="0.73461501"
                           y3="2.76918"
                           yFract="0.21491126"
                           z3="5.87401"
                           zFract="0.45587173"/>
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                           x3="11.62357"
                           xFract="0.90208511"
                           y3="11.58634"
                           yFract="0.89919576"
                           z3="11.88629"
                           zFract="0.92247436"/>
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                           xFract="0.7900374"
                           y3="11.97406"
                           yFract="0.92928603"
                           z3="9.2892"
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                           yFract="0.7478154"
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                           y3="9.48408"
                           yFract="0.736043"
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                           yFract="0.89794471"
                           z3="7.29093"
                           zFract="0.56583643"/>
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                           zFract="0.08772916"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="12.21732"
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                           xFract="0.11163639"
                           y3="7.45691"
                           yFract="0.57871785"
                           z3="1.47431"
                           zFract="0.11441864"/>
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                           xFract="0.25115199"
                           y3="11.54045"
                           yFract="0.89563431"
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                           z3="3.33328"
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                           xFract="0.5988766"
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                           yFract="0.73818577"
                           z3="1.08823"
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                     <atom elementType="Cu"
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                           xFract="0.59086898"
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                           yFract="0.58275116"
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                           zFract="0.88649206"/>
                     <atom elementType="Cu"
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                           xFract="0.39116506"
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                           yFract="0.59468576"
                           z3="9.87639"
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                     <atom elementType="Cu"
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                           xFract="0.58105697"
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                           yFract="0.42177454"
                           z3="9.09281"
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                     <atom elementType="Cu"
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                           xFract="0.43804434"
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                           yFract="0.41411227"
                           z3="11.23886"
                           zFract="0.87222844"/>
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                           xFract="0.57598061"
                           y3="7.47049"
                           yFract="0.57977177"
                           z3="7.44048"
                           zFract="0.57744275"/>
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                           xFract="0.57339238"
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                           yFract="0.41866633"
                           z3="5.19678"
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                           xFract="0.42708682"
                           y3="5.20554"
                           yFract="0.40399293"
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                           xFract="0.60347023"
                           y3="7.23034"
                           yFract="0.56113415"
                           z3="2.49622"
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                           xFract="0.41156362"
                           y3="7.58104"
                           yFract="0.58835137"
                           z3="1.1408"
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                     <atom elementType="Cu"
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                           xFract="0.60401427"
                           y3="4.9504"
                           yFract="0.38419196"
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                     <atom elementType="Cu"
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                           xFract="0.42261504"
                           y3="5.23069"
                           yFract="0.40594478"
                           z3="2.97615"
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                           xFract="0.55584359"
                           y3="2.70434"
                           yFract="0.20987914"
                           z3="12.11131"
                           zFract="0.93993777"/>
                     <atom elementType="Cu"
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                           xFract="0.43658064"
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                           yFract="0.25679178"
                           z3="9.65794"
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                     <atom elementType="Cu"
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                           xFract="0.46555724"
                           y3="8.91212"
                           yFract="0.69165418"
                           z3="3.03369"
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                     <atom elementType="Cu"
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                           xFract="0.72962713"
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                           yFract="0.04262324"
                           z3="7.76256"
                           zFract="0.60243882"/>
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                           xFract="0.73458319"
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                     <atom elementType="Cu"
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                           xFract="0.90225352"
                           y3="11.5907"
                           yFract="0.89953413"
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                           xFract="0.79013519"
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                           xFract="0.90574279"
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                           yFract="0.74765165"
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                           xFract="0.75349555"
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                           yFract="0.73569454"
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                           xFract="0.90952852"
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                           yFract="0.89812243"
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                           xFract="0.75592236"
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                           yFract="0.94759615"
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                           zFract="0.40444772"/>
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                           xFract="0.91947557"
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                           xFract="0.74592409"
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                           xFract="0.74502228"
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                           xFract="0.76132234"
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               <molecule id="calculation.position.133">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.3111"
                           xFract="0.1017522"
                           y3="0.78824"
                           yFract="0.06117394"
                           z3="3.11025"
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                     <atom elementType="Cu"
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                           x3="9.80149"
                           xFract="0.76067664"
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                           yFract="0.28314755"
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                           x3="11.77774"
                           xFract="0.91404998"
                           y3="1.61583"
                           yFract="0.12540176"
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                     <atom elementType="Cu"
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                           yFract="0.09476823"
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                           y3="12.3839"
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                           yFract="0.9109472"
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                           xFract="0.57792392"
                           y3="10.00986"
                           yFract="0.77684788"
                           z3="9.4598"
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                           y3="10.42305"
                           yFract="0.80891484"
                           z3="11.74992"
                           zFract="0.91189092"/>
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                           xFract="0.56424469"
                           y3="11.93485"
                           yFract="0.92624301"
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                           y3="11.8015"
                           yFract="0.91589395"
                           z3="5.42575"
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                           xFract="0.58326259"
                           y3="9.50413"
                           yFract="0.73759905"
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                           zFract="0.39119455"/>
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                           y3="9.35379"
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                           y3="11.23836"
                           yFract="0.87218963"
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                           xFract="0.41893408"
                           y3="11.93915"
                           yFract="0.92657673"
                           z3="0.92891"
                           zFract="0.07209109"/>
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                           xFract="0.91026502"
                           y3="3.63006"
                           yFract="0.28172266"
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                           y3="9.51054"
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                           y3="7.50899"
                           yFract="0.58275969"
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                           yFract="0.4220547"
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                           xFract="0.55580324"
                           y3="2.70186"
                           yFract="0.20968667"
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                           yFract="0.25649765"
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                           zFract="0.74980605"/>
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                           xFract="0.46574583"
                           y3="8.91126"
                           yFract="0.69158744"
                           z3="3.03351"
                           zFract="0.23542545"/>
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                           xFract="0.72959453"
                           y3="0.54722"
                           yFract="0.0424688"
                           z3="7.76127"
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                           xFract="0.93834214"
                           y3="0.52294"
                           yFract="0.04058447"
                           z3="5.47882"
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                           xFract="0.73455215"
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                           zFract="0.45587251"/>
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                           xFract="0.9024196"
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                           yFract="0.89987793"
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                           xFract="0.94873311"
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                           x3="1.31014"
                           xFract="0.10167769"
                           y3="0.79019"
                           yFract="0.06132528"
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                           y3="1.61542"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="12.38439"
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                           y3="11.74251"
                           yFract="0.91131584"
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                           y3="10.01063"
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                           z3="9.46319"
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                           yFract="0.80925942"
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                           y3="11.92948"
                           yFract="0.92582626"
                           z3="7.67089"
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                           yFract="0.91592732"
                           z3="5.42717"
                           zFract="0.42119325"/>
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                           xFract="0.58332158"
                           y3="9.50101"
                           yFract="0.73735691"
                           z3="5.03851"
                           zFract="0.39103002"/>
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                           y3="9.35583"
                           yFract="0.72608974"
                           z3="7.47896"
                           zFract="0.58042912"/>
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                           xFract="0.61258998"
                           y3="11.2390"
                           yFract="0.8722393"
                           z3="3.25102"
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                           xFract="0.41877576"
                           y3="11.93857"
                           yFract="0.92653172"
                           z3="0.93232"
                           zFract="0.07235574"/>
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                           xFract="0.9100873"
                           y3="3.63311"
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                           zFract="0.25793728"/>
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                           z3="9.86981"
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                           y3="5.44183"
                           yFract="0.42233099"
                           z3="9.08911"
                           zFract="0.70539007"/>
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                           y3="5.39568"
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                           y3="5.21248"
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                           y3="7.22044"
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                           y3="7.57318"
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                           yFract="0.38427578"
                           z3="0.67211"
                           zFract="0.05216129"/>
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                           xFract="0.42262435"
                           y3="5.23225"
                           yFract="0.40606585"
                           z3="2.9773"
                           zFract="0.23106309"/>
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                           xFract="0.55577607"
                           y3="2.69943"
                           yFract="0.20949808"
                           z3="12.10831"
                           zFract="0.93970494"/>
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                           xFract="0.43593805"
                           y3="3.30133"
                           yFract="0.2562105"
                           z3="9.66463"
                           zFract="0.75005518"/>
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                           xFract="0.46593752"
                           y3="8.91055"
                           yFract="0.69153233"
                           z3="3.03329"
                           zFract="0.23540838"/>
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                           xFract="0.72954952"
                           y3="0.5453"
                           yFract="0.04231979"
                           z3="7.76001"
                           zFract="0.60224092"/>
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                           xFract="0.93822495"
                           y3="0.52272"
                           yFract="0.04056739"
                           z3="5.48202"
                           zFract="0.42545007"/>
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                           xFract="0.73452266"
                           y3="2.76075"
                           yFract="0.21425702"
                           z3="5.87385"
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                           xFract="0.90258413"
                           y3="11.59963"
                           yFract="0.90022717"
                           z3="11.89065"
                           zFract="0.92281273"/>
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                           xFract="0.79033309"
                           y3="11.98188"
                           yFract="0.92989293"
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                           y3="9.62953"
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                           zFract="0.74825078"/>
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                           zFract="0.93662467"/>
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                           y3="11.5775"
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                     <atom elementType="Cu"
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                           yFract="0.73789706"
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                           yFract="0.58277599"
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                           yFract="0.59559222"
                           z3="9.86627"
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                           yFract="0.42260262"
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                           xFract="0.43885689"
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                           yFract="0.41342467"
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                           xFract="0.57641056"
                           y3="7.46364"
                           yFract="0.57924016"
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                           xFract="0.57305245"
                           y3="5.39608"
                           yFract="0.41878041"
                           z3="5.19899"
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                           xFract="0.42728705"
                           y3="5.21594"
                           yFract="0.40480006"
                           z3="7.1522"
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                           xFract="0.60324983"
                           y3="7.21555"
                           yFract="0.55998632"
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                           xFract="0.41283639"
                           y3="7.56922"
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                           z3="1.14106"
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                           xFract="0.60381482"
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                           yFract="0.38433709"
                           z3="0.66813"
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                           xFract="0.42261892"
                           y3="5.2330"
                           yFract="0.40612406"
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                           xFract="0.55576366"
                           y3="2.69705"
                           yFract="0.20931337"
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                           zFract="0.93959396"/>
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                           xFract="0.43561054"
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                           yFract="0.25593111"
                           z3="9.66755"
                           zFract="0.75028179"/>
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                           xFract="0.46613232"
                           y3="8.90999"
                           yFract="0.69148887"
                           z3="3.03303"
                           zFract="0.2353882"/>
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                           xFract="0.72949209"
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                           yFract="0.04217699"
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                           xFract="0.93810544"
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                           yFract="0.04055575"
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                           xFract="0.73449472"
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                           yFract="0.21404593"
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                           zFract="0.45583525"/>
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                           xFract="0.90274711"
                           y3="11.60422"
                           yFract="0.90058339"
                           z3="11.89206"
                           zFract="0.92292216"/>
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                           xFract="0.79043398"
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                           y3="9.62751"
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                           xFract="0.75341329"
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                           y3="11.5802"
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                           xFract="0.93458124"
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                           xFract="0.93586721"
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                     <bond atomRefs2="a103 a105" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.3081"
                           xFract="0.10151937"
                           y3="0.79459"
                           yFract="0.06166675"
                           z3="3.11976"
                           zFract="0.24211916"/>
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                           x3="9.80698"
                           xFract="0.76110271"
                           y3="3.65322"
                           yFract="0.28352007"
                           z3="0.7775"
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                     <atom elementType="Cu"
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                           x3="11.78615"
                           xFract="0.91470266"
                           y3="1.61452"
                           yFract="0.1253001"
                           z3="0.78269"
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                     <atom elementType="Cu"
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                           x3="9.37208"
                           xFract="0.72735088"
                           y3="1.21353"
                           yFract="0.09417996"
                           z3="2.86104"
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                     <atom elementType="Cu"
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                           xFract="0.53686993"
                           y3="12.38516"
                           yFract="0.96119079"
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                     <atom elementType="Cu"
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                           xFract="0.40650046"
                           y3="11.75246"
                           yFract="0.91208804"
                           z3="9.38729"
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                     <atom elementType="Cu"
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                           xFract="0.57853159"
                           y3="10.01154"
                           yFract="0.77697826"
                           z3="9.46973"
                           zFract="0.73492932"/>
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                           xFract="0.39464269"
                           y3="10.43597"
                           yFract="0.80991754"
                           z3="11.75397"
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                           y3="11.91849"
                           yFract="0.92497334"
                           z3="7.67254"
                           zFract="0.59545252"/>
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                           xFract="0.42547024"
                           y3="11.80255"
                           yFract="0.91597544"
                           z3="5.43012"
                           zFract="0.4214222"/>
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                           xFract="0.5834799"
                           y3="9.49422"
                           yFract="0.73682995"
                           z3="5.0339"
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                     <atom elementType="Cu"
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                           xFract="0.44489016"
                           y3="9.36015"
                           yFract="0.72642501"
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                           xFract="0.61285152"
                           y3="11.24037"
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                           xFract="0.41849559"
                           y3="11.93697"
                           yFract="0.92640754"
                           z3="0.93968"
                           zFract="0.07292694"/>
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                           x3="11.72236"
                           xFract="0.90975203"
                           y3="3.63929"
                           yFract="0.28243899"
                           z3="3.31375"
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                           xFract="0.59888126"
                           y3="9.50651"
                           yFract="0.73778376"
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                           xFract="0.59234043"
                           y3="7.50932"
                           yFract="0.5827853"
                           z3="11.42318"
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                           yFract="0.59590886"
                           z3="9.86256"
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                           xFract="0.58179037"
                           y3="5.44878"
                           yFract="0.42287037"
                           z3="9.08554"
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                           y3="5.32416"
                           yFract="0.41319883"
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                           z3="7.42159"
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                           yFract="0.41880602"
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                           yFract="0.40506858"
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                           xFract="0.413271"
                           y3="7.56524"
                           yFract="0.58712516"
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                           y3="4.9532"
                           yFract="0.38440926"
                           z3="0.6642"
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                           xFract="0.42260728"
                           y3="5.23374"
                           yFract="0.40618149"
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                           id="a28"
                           x3="7.16116"
                           xFract="0.55576521"
                           y3="2.6947"
                           yFract="0.20913099"
                           z3="12.10551"
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                           x3="5.60864"
                           xFract="0.43527682"
                           y3="3.29421"
                           yFract="0.25565793"
                           z3="9.67019"
                           zFract="0.75048668"/>
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                           x3="6.00877"
                           xFract="0.46633022"
                           y3="8.90959"
                           yFract="0.69145783"
                           z3="3.03273"
                           zFract="0.23536492"/>
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                           x3="9.39878"
                           xFract="0.72942302"
                           y3="0.54169"
                           yFract="0.04203962"
                           z3="7.75755"
                           zFract="0.60205"/>
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                           x3="12.08613"
                           xFract="0.93798359"
                           y3="0.5225"
                           yFract="0.04055032"
                           z3="5.4884"
                           zFract="0.42594521"/>
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                           xFract="0.73446833"
                           y3="2.75536"
                           yFract="0.21383871"
                           z3="5.87311"
                           zFract="0.45580188"/>
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                           xFract="0.90290854"
                           y3="11.60889"
                           yFract="0.90094582"
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                           xFract="0.79053565"
                           y3="11.98627"
                           yFract="0.93023363"
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                           zFract="0.72005725"/>
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                           yFract="0.89494981"
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                           x3="12.23889"
                           xFract="0.94983903"
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                     <atom elementType="Cu"
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                           xFract="0.77123525"
                           y3="9.47948"
                           yFract="0.735686"
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                           x3="1.30701"
                           xFract="0.10143478"
                           y3="0.79703"
                           yFract="0.06185612"
                           z3="3.12304"
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                     <atom elementType="Cu"
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                           x3="9.80908"
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                           y3="3.6545"
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                           z3="0.77155"
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                     <atom elementType="Cu"
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                           x3="11.78881"
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                     <atom elementType="Cu"
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                           y3="1.21119"
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                     <atom elementType="Cu"
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                           y3="12.38545"
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                     <atom elementType="Cu"
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                           y3="11.75768"
                           yFract="0.91249316"
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                     <atom elementType="Cu"
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                           y3="10.01168"
                           yFract="0.77698912"
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                     <atom elementType="Cu"
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                           xFract="0.39495545"
                           y3="10.43999"
                           yFract="0.81022952"
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                     <atom elementType="Cu"
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                           xFract="0.56474216"
                           y3="11.91286"
                           yFract="0.92453641"
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                           xFract="0.425686"
                           y3="11.80277"
                           yFract="0.91599251"
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                           xFract="0.58357846"
                           y3="9.49055"
                           yFract="0.73654513"
                           z3="5.0314"
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                           xFract="0.44448505"
                           y3="9.36245"
                           yFract="0.72660351"
                           z3="7.46884"
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                           xFract="0.61297725"
                           y3="11.24111"
                           yFract="0.87240305"
                           z3="3.23825"
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                           xFract="0.41837297"
                           y3="11.93596"
                           yFract="0.92632916"
                           z3="0.94364"
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                           y3="3.64243"
                           yFract="0.28268268"
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                           y3="5.22287"
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                           y3="7.20585"
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                           xFract="0.41371182"
                           y3="7.56123"
                           yFract="0.58681395"
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                           xFract="0.6036239"
                           y3="4.95429"
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                           xFract="0.42258865"
                           y3="5.23446"
                           yFract="0.40623736"
                           z3="2.98001"
                           zFract="0.23127341"/>
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                           xFract="0.55578073"
                           y3="2.69238"
                           yFract="0.20895094"
                           z3="12.10418"
                           zFract="0.93938442"/>
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                           xFract="0.43493845"
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                           yFract="0.25539173"
                           z3="9.67254"
                           zFract="0.75066906"/>
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                           xFract="0.46653278"
                           y3="8.90933"
                           yFract="0.69143765"
                           z3="3.03239"
                           zFract="0.23533853"/>
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                           x3="9.39771"
                           xFract="0.72933998"
                           y3="0.5400"
                           yFract="0.04190846"
                           z3="7.75635"
                           zFract="0.60195687"/>
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                           xFract="0.93785864"
                           y3="0.5225"
                           yFract="0.04055032"
                           z3="5.49159"
                           zFract="0.42619278"/>
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                           id="a33"
                           x3="9.46349"
                           xFract="0.73444505"
                           y3="2.7527"
                           yFract="0.21363227"
                           z3="5.87256"
                           zFract="0.4557592"/>
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                           xFract="0.90306841"
                           y3="11.61364"
                           yFract="0.90131446"
                           z3="11.89482"
                           zFract="0.92313635"/>
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                           xFract="0.79063964"
                           y3="11.9882"
                           yFract="0.93038341"
                           z3="9.27652"
                           zFract="0.71993463"/>
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                           y3="9.62353"
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                           y3="11.58595"
                           yFract="0.89916549"
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                           z3="1.08582"
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                           xFract="0.59306141"
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                           yFract="0.58280781"
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                           yFract="0.59656232"
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                     <atom elementType="Cu"
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                           yFract="0.42339345"
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                           y3="5.31849"
                           yFract="0.41275879"
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                           xFract="0.57685836"
                           y3="7.45723"
                           yFract="0.57874269"
                           z3="7.41187"
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                           xFract="0.57272106"
                           y3="5.39682"
                           yFract="0.41883784"
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                           xFract="0.42743684"
                           y3="5.22634"
                           yFract="0.40560718"
                           z3="7.15303"
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                     <atom elementType="Cu"
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                           xFract="0.60308607"
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                           yFract="0.5588579"
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                           zFract="0.192342"/>
                     <atom elementType="Cu"
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                           xFract="0.41415884"
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                           yFract="0.58650119"
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                           xFract="0.60351292"
                           y3="4.95551"
                           yFract="0.38458854"
                           z3="0.65646"
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                           xFract="0.42256304"
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                           yFract="0.40629324"
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                           zFract="0.23136343"/>
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                           xFract="0.55581177"
                           y3="2.6901"
                           yFract="0.208774"
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                           xFract="0.4345931"
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                           yFract="0.25513252"
                           z3="9.67458"
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                           xFract="0.46673999"
                           y3="8.90922"
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                           z3="3.0320"
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                           xFract="0.72924529"
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                           yFract="0.04178351"
                           z3="7.75516"
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                           xFract="0.93773059"
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                           xFract="0.73442332"
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                           z3="5.87189"
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                           xFract="0.90322673"
                           y3="11.61849"
                           yFract="0.90169086"
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                           xFract="0.79074441"
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                           yFract="0.93051923"
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                           zFract="0.71982908"/>
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                           xFract="0.90486582"
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                           yFract="0.73349745"
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                           xFract="0.91760211"
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                           xFract="0.74586045"
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                           xFract="0.95059416"
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                     <bond atomRefs2="a94 a125" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.30464"
                           xFract="0.10125085"
                           y3="0.80234"
                           yFract="0.06226822"
                           z3="3.12984"
                           zFract="0.24290146"/>
                     <atom elementType="Cu"
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                           x3="9.81378"
                           xFract="0.76163045"
                           y3="3.65653"
                           yFract="0.28377695"
                           z3="0.76007"
                           zFract="0.05898771"/>
                     <atom elementType="Cu"
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                           x3="11.79392"
                           xFract="0.91530568"
                           y3="1.61295"
                           yFract="0.12517825"
                           z3="0.78613"
                           zFract="0.06101019"/>
                     <atom elementType="Cu"
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                           x3="9.38436"
                           xFract="0.72830391"
                           y3="1.2068"
                           yFract="0.09365766"
                           z3="2.86227"
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                     <atom elementType="Cu"
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                           xFract="0.53573917"
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                           yFract="0.96124124"
                           z3="11.86879"
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                           xFract="0.40678683"
                           y3="11.76859"
                           yFract="0.91333986"
                           z3="9.38449"
                           zFract="0.728314"/>
                     <atom elementType="Cu"
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                           x3="7.46369"
                           xFract="0.57924404"
                           y3="10.01129"
                           yFract="0.77695886"
                           z3="9.4789"
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                     <atom elementType="Cu"
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                           xFract="0.39558873"
                           y3="10.44761"
                           yFract="0.8108209"
                           z3="11.75861"
                           zFract="0.91256533"/>
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                           xFract="0.56501146"
                           y3="11.90129"
                           yFract="0.92363848"
                           z3="7.67491"
                           zFract="0.59563646"/>
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                           xFract="0.42612293"
                           y3="11.80305"
                           yFract="0.91601424"
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                           xFract="0.58381827"
                           y3="9.48261"
                           yFract="0.73592892"
                           z3="5.02604"
                           zFract="0.39006225"/>
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                           y3="9.36734"
                           yFract="0.72698301"
                           z3="7.46194"
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                           y3="11.24271"
                           yFract="0.87252723"
                           z3="3.22919"
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                           xFract="0.41816265"
                           y3="11.93349"
                           yFract="0.92613747"
                           z3="0.95212"
                           zFract="0.07389238"/>
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                           x3="11.71652"
                           xFract="0.9092988"
                           y3="3.64881"
                           yFract="0.28317782"
                           z3="3.29874"
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                           xFract="0.59893481"
                           y3="9.50132"
                           yFract="0.73738097"
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                           y3="7.50977"
                           yFract="0.58282023"
                           z3="11.42405"
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                           yFract="0.59689914"
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                           xFract="0.58238562"
                           y3="5.4588"
                           yFract="0.423648"
                           z3="9.08035"
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                           xFract="0.43999463"
                           y3="5.31576"
                           yFract="0.41254692"
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                           y3="7.45521"
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                           y3="5.39692"
                           yFract="0.4188456"
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                           y3="5.22983"
                           yFract="0.40587804"
                           z3="7.15359"
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                           y3="7.55313"
                           yFract="0.58618532"
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                           xFract="0.60339263"
                           y3="4.95686"
                           yFract="0.38469331"
                           z3="0.65262"
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                           xFract="0.42253122"
                           y3="5.23587"
                           yFract="0.40634679"
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                           zFract="0.23146432"/>
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                           x3="7.16236"
                           xFract="0.55585834"
                           y3="2.68784"
                           yFract="0.2085986"
                           z3="12.10168"
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                           x3="5.59529"
                           xFract="0.43424075"
                           y3="3.28417"
                           yFract="0.25487874"
                           z3="9.67632"
                           zFract="0.75096242"/>
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                           x3="6.01678"
                           xFract="0.46695186"
                           y3="8.90926"
                           yFract="0.69143222"
                           z3="3.03157"
                           zFract="0.23527489"/>
                     <atom elementType="Cu"
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                           x3="9.3951"
                           xFract="0.72913742"
                           y3="0.53687"
                           yFract="0.04166555"
                           z3="7.75397"
                           zFract="0.60177217"/>
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                           x3="12.08118"
                           xFract="0.93759943"
                           y3="0.52272"
                           yFract="0.04056739"
                           z3="5.49801"
                           zFract="0.42669102"/>
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                           xFract="0.73440469"
                           y3="2.74744"
                           yFract="0.21322405"
                           z3="5.87109"
                           zFract="0.45564511"/>
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                           xFract="0.9033835"
                           y3="11.62342"
                           yFract="0.90207347"
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                           xFract="0.79085151"
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                           yFract="0.9306403"
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                           xFract="0.95097522"
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                           xFract="0.77161708"
                           y3="9.47368"
                           yFract="0.73523588"
                           z3="2.94265"
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                     <atom elementType="Cu"
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                           xFract="0.93725795"
                           y3="7.33849"
                           yFract="0.56952748"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.30334"
                           xFract="0.10114996"
                           y3="0.8052"
                           yFract="0.06249018"
                           z3="3.13338"
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                           yFract="0.28383593"
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                           y3="1.61235"
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                           z3="0.7876"
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                     <atom elementType="Cu"
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                           y3="1.20475"
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                     <atom elementType="Cu"
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                           y3="12.3859"
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                           z3="11.86287"
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                     <atom elementType="Cu"
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                           xFract="0.40687763"
                           y3="11.77428"
                           yFract="0.91378145"
                           z3="9.38347"
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                     <atom elementType="Cu"
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                           y3="10.01077"
                           yFract="0.7769185"
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                     <atom elementType="Cu"
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                           y3="10.45119"
                           yFract="0.81109873"
                           z3="11.76033"
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                           xFract="0.56515193"
                           y3="11.89535"
                           yFract="0.92317749"
                           z3="7.67569"
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                           xFract="0.42634411"
                           y3="11.80314"
                           yFract="0.91602123"
                           z3="5.43644"
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                           x3="7.52443"
                           xFract="0.58395796"
                           y3="9.47835"
                           yFract="0.73559831"
                           z3="5.02317"
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                     <atom elementType="Cu"
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                           xFract="0.44320063"
                           y3="9.36995"
                           yFract="0.72718557"
                           z3="7.45842"
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                           y3="11.24358"
                           yFract="0.87259475"
                           z3="3.2245"
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                     <atom elementType="Cu"
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                           xFract="0.4180734"
                           y3="11.93205"
                           yFract="0.92602571"
                           z3="0.95665"
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                     <atom elementType="Cu"
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                           xFract="0.90916066"
                           y3="3.65205"
                           yFract="0.28342927"
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                           z3="9.84596"
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                           yFract="0.4238979"
                           z3="9.07865"
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                           y3="5.31311"
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                           y3="7.45325"
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                           y3="7.54904"
                           yFract="0.5858679"
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                           xFract="0.60326224"
                           y3="4.95833"
                           yFract="0.38480739"
                           z3="0.64879"
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                           xFract="0.42249242"
                           y3="5.23656"
                           yFract="0.40640034"
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                           xFract="0.55591965"
                           y3="2.68562"
                           yFract="0.20842631"
                           z3="12.10051"
                           zFract="0.9390996"/>
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                           xFract="0.4338822"
                           y3="3.28098"
                           yFract="0.25463117"
                           z3="9.67775"
                           zFract="0.7510734"/>
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                           xFract="0.46716917"
                           y3="8.90945"
                           yFract="0.69144697"
                           z3="3.03108"
                           zFract="0.23523686"/>
                     <atom elementType="Cu"
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                           x3="9.39355"
                           xFract="0.72901713"
                           y3="0.53542"
                           yFract="0.04155302"
                           z3="7.75278"
                           zFract="0.60167981"/>
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                           xFract="0.93746362"
                           y3="0.52294"
                           yFract="0.04058447"
                           z3="5.50124"
                           zFract="0.4269417"/>
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                           x3="9.46277"
                           xFract="0.73438917"
                           y3="2.74482"
                           yFract="0.21302072"
                           z3="5.87016"
                           zFract="0.45557294"/>
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                           x3="11.6423"
                           xFract="0.90353871"
                           y3="11.62843"
                           yFract="0.90246229"
                           z3="11.89878"
                           zFract="0.92344368"/>
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                           xFract="0.79096016"
                           y3="11.99289"
                           yFract="0.9307474"
                           z3="9.27314"
                           zFract="0.71967232"/>
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                           yFract="0.74641224"
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                           yFract="0.73272525"
                           z3="12.07308"
                           zFract="0.9369708"/>
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                           z3="7.33346"
                           zFract="0.56913711"/>
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                           xFract="0.59413706"
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                           xFract="0.39067535"
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                           yFract="0.59759063"
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                           y3="5.46517"
                           yFract="0.42414237"
                           z3="9.07697"
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                           z3="11.23272"
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                           xFract="0.57732944"
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                           xFract="0.57239045"
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                           xFract="0.60297044"
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                           yFract="0.55772404"
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                           zFract="0.19184065"/>
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                           xFract="0.41554182"
                           y3="7.54492"
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                           xFract="0.42244663"
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                           yFract="0.40645234"
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                           xFract="0.55599726"
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                           xFract="0.43351745"
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                           yFract="0.25438903"
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                           zFract="0.75116032"/>
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                           xFract="0.46739113"
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                           zFract="0.23519573"/>
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                           xFract="0.93732315"
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                           xFract="0.73437753"
                           y3="2.74221"
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                           zFract="0.45549145"/>
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                           xFract="0.9036916"
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                           yFract="0.90285887"
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                           xFract="0.79107037"
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                           xFract="0.90435438"
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                           xFract="0.90941909"
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               <molecule id="calculation.position.142">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  </crystal>
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                           x3="1.3005"
                           xFract="0.10092955"
                           y3="0.81124"
                           yFract="0.06295893"
                           z3="3.14082"
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                           x3="9.82229"
                           xFract="0.76229089"
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                           yFract="0.28391044"
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                     <atom elementType="Cu"
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                           xFract="0.91586291"
                           y3="1.6110"
                           yFract="0.12502692"
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                     <atom elementType="Cu"
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                           yFract="0.09320209"
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                           yFract="0.96124745"
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                           xFract="0.40705225"
                           y3="11.78615"
                           yFract="0.91470266"
                           z3="9.38131"
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                           xFract="0.5800597"
                           y3="10.00911"
                           yFract="0.77678967"
                           z3="9.48739"
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                           xFract="0.39654952"
                           y3="10.45788"
                           yFract="0.81161793"
                           z3="11.76407"
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                           yFract="0.92223067"
                           z3="7.6772"
                           zFract="0.59581418"/>
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                           xFract="0.42678726"
                           y3="11.80325"
                           yFract="0.91602977"
                           z3="5.43974"
                           zFract="0.42216879"/>
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                           xFract="0.58428004"
                           y3="9.46925"
                           yFract="0.73489207"
                           z3="5.01707"
                           zFract="0.3893661"/>
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                           y3="9.37551"
                           yFract="0.72761707"
                           z3="7.45126"
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                           y3="11.24548"
                           yFract="0.8727422"
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                           xFract="0.41792594"
                           y3="11.92874"
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                           z3="0.96626"
                           zFract="0.07498976"/>
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                           xFract="0.908903"
                           y3="3.65861"
                           yFract="0.28393838"
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                           y3="9.49471"
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                           xFract="0.59449561"
                           y3="7.51043"
                           yFract="0.58287145"
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                           yFract="0.4243814"
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                           yFract="0.41883086"
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                           y3="5.24044"
                           yFract="0.40670146"
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                           y3="7.54078"
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                           y3="5.23788"
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                           xFract="0.55608961"
                           y3="2.68125"
                           yFract="0.20808716"
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                           zFract="0.93892886"/>
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                           y3="3.27481"
                           yFract="0.25415233"
                           z3="9.67968"
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                           x3="6.02537"
                           xFract="0.46761852"
                           y3="8.91029"
                           yFract="0.69151216"
                           z3="3.02996"
                           zFract="0.23514994"/>
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                           xFract="0.72874007"
                           y3="0.53282"
                           yFract="0.04135124"
                           z3="7.75036"
                           zFract="0.601492"/>
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                           xFract="0.93717802"
                           y3="0.52365"
                           yFract="0.04063957"
                           z3="5.50775"
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                           xFract="0.73436977"
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                           zFract="0.45539987"/>
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                           yFract="0.90326088"
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                           zFract="0.7195916"/>
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                           xFract="0.77197097"
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                           yFract="0.73473608"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.29893"
                           xFract="0.1008077"
                           y3="0.81439"
                           yFract="0.0632034"
                           z3="3.14474"
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                     <atom elementType="Cu"
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                           xFract="0.76254545"
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                     <atom elementType="Cu"
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                           y3="1.61024"
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                           z3="0.79291"
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                     <atom elementType="Cu"
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                           y3="1.19916"
                           yFract="0.09306473"
                           z3="2.86393"
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                           y3="12.38581"
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                           z3="11.84529"
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                           xFract="0.40713684"
                           y3="11.79231"
                           yFract="0.91518073"
                           z3="9.38018"
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                           xFract="0.58035151"
                           y3="10.00798"
                           yFract="0.77670197"
                           z3="9.49009"
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                     <atom elementType="Cu"
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                           y3="10.46096"
                           yFract="0.81185697"
                           z3="11.7661"
                           zFract="0.91314662"/>
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                           y3="11.87689"
                           yFract="0.92174484"
                           z3="7.67794"
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                     <atom elementType="Cu"
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                           xFract="0.42700844"
                           y3="11.80329"
                           yFract="0.91603287"
                           z3="5.44141"
                           zFract="0.42229839"/>
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                           xFract="0.58446087"
                           y3="9.46442"
                           yFract="0.73451722"
                           z3="5.01384"
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                           y3="9.37847"
                           yFract="0.72784679"
                           z3="7.4476"
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                           xFract="0.61367184"
                           y3="11.24652"
                           yFract="0.87282292"
                           z3="3.2097"
                           zFract="0.24909925"/>
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                           xFract="0.41786619"
                           y3="11.92688"
                           yFract="0.92562448"
                           z3="0.97133"
                           zFract="0.07538324"/>
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                           y3="3.66192"
                           yFract="0.28419526"
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                     <atom elementType="Cu"
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                           y3="9.49215"
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                           y3="7.51071"
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                           y3="5.47127"
                           yFract="0.42461578"
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                           y3="5.30589"
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                           z3="11.23153"
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                           y3="5.39652"
                           yFract="0.41881456"
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                           y3="5.24404"
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                           yFract="0.55695727"
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                           y3="7.53662"
                           yFract="0.58490401"
                           z3="1.13814"
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                           xFract="0.60282453"
                           y3="4.96339"
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                           z3="0.6372"
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                           xFract="0.42233565"
                           y3="5.23852"
                           yFract="0.40655245"
                           z3="2.98898"
                           zFract="0.23196955"/>
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                           id="a28"
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                           xFract="0.55619826"
                           y3="2.67911"
                           yFract="0.20792108"
                           z3="12.09727"
                           zFract="0.93884815"/>
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                           xFract="0.43276697"
                           y3="3.27182"
                           yFract="0.25392028"
                           z3="9.68018"
                           zFract="0.75126198"/>
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                           x3="6.02836"
                           xFract="0.46785057"
                           y3="8.91093"
                           yFract="0.69156183"
                           z3="3.02933"
                           zFract="0.23510105"/>
                     <atom elementType="Cu"
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                           xFract="0.72858485"
                           y3="0.53168"
                           yFract="0.04126276"
                           z3="7.74912"
                           zFract="0.60139577"/>
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                           id="a32"
                           x3="12.07381"
                           xFract="0.93702746"
                           y3="0.52414"
                           yFract="0.0406776"
                           z3="5.51105"
                           zFract="0.42770303"/>
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                           id="a33"
                           x3="9.46247"
                           xFract="0.73436589"
                           y3="2.73696"
                           yFract="0.21241072"
                           z3="5.86662"
                           zFract="0.45529821"/>
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                           xFract="0.90399195"
                           y3="11.64398"
                           yFract="0.9036691"
                           z3="11.90247"
                           zFract="0.92373006"/>
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                           xFract="0.79129543"
                           y3="11.99582"
                           yFract="0.93097479"
                           z3="9.27195"
                           zFract="0.71957996"/>
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                           xFract="0.90398419"
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                           yFract="0.74596988"
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                           zFract="0.74999386"/>
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                           y3="9.4261"
                           yFract="0.73154328"
                           z3="12.07465"
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                           y3="11.60543"
                           yFract="0.9006773"
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                           zFract="0.08657668"/>
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                           yFract="0.74433855"
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                           y3="11.53916"
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                           z3="7.69185"
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                           yFract="0.28445292"
                           z3="3.27292"
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                           xFract="0.59917229"
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                           yFract="0.73645743"
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                           xFract="0.59521427"
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                           yFract="0.58291879"
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                           xFract="0.39059775"
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                           yFract="0.59866706"
                           z3="9.82654"
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                           xFract="0.58349464"
                           y3="5.47421"
                           yFract="0.42484395"
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                           xFract="0.57782846"
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                           z3="7.38175"
                           zFract="0.57288482"/>
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                           xFract="0.57206062"
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                           zFract="0.40410158"/>
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                           xFract="0.42760758"
                           y3="5.24769"
                           yFract="0.40726412"
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                           yFract="0.55657001"
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                           zFract="0.19145649"/>
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                           xFract="0.41698611"
                           y3="7.53244"
                           yFract="0.58457961"
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                           zFract="0.08826776"/>
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                           xFract="0.60266466"
                           y3="4.96525"
                           yFract="0.38534444"
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                           xFract="0.42226968"
                           y3="5.23914"
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                           xFract="0.55632244"
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                           xFract="0.43238281"
                           y3="3.26887"
                           yFract="0.25369133"
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                           xFract="0.46808727"
                           y3="8.91173"
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                           xFract="0.72841799"
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                           xFract="0.79141029"
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               <molecule id="calculation.position.145">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.29545"
                           xFract="0.10053763"
                           y3="0.82088"
                           yFract="0.06370707"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.12483678"
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                           xFract="0.58095996"
                           y3="10.00518"
                           yFract="0.77648467"
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                           y3="10.46655"
                           yFract="0.8122908"
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                           yFract="0.92075223"
                           z3="7.67941"
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                           y3="11.80339"
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                           xFract="0.5848621"
                           y3="9.45422"
                           yFract="0.73372562"
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                           y3="9.38477"
                           yFract="0.72833573"
                           z3="7.44014"
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                           yFract="0.87299831"
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                           xFract="0.9085623"
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                           yFract="0.28471058"
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                           xFract="0.55646058"
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                           yFract="0.2075959"
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                           y3="8.91268"
                           yFract="0.69169764"
                           z3="3.0279"
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                           xFract="0.72824182"
                           y3="0.52973"
                           yFract="0.04111143"
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                           yFract="0.04077694"
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                           y3="9.93261"
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                           xFract="0.77229227"
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                           xFract="0.86991649"
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                           x3="1.29351"
                           xFract="0.10038707"
                           y3="0.82417"
                           yFract="0.0639624"
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                           y3="3.65789"
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                     <atom elementType="Cu"
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                           y3="1.60762"
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                     <atom elementType="Cu"
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                           y3="11.8116"
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                           y3="10.00352"
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                           y3="10.46904"
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                     <atom elementType="Cu"
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                           y3="11.85758"
                           yFract="0.92024622"
                           z3="7.68013"
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                           yFract="0.91604684"
                           z3="5.44642"
                           zFract="0.42268721"/>
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                           xFract="0.58508096"
                           y3="9.44887"
                           yFract="0.73331042"
                           z3="5.00353"
                           zFract="0.38831529"/>
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                           y3="9.38811"
                           yFract="0.72859494"
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                           yFract="0.87309299"
                           z3="3.19389"
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                           y3="11.92059"
                           yFract="0.92513632"
                           z3="0.9875"
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                     <atom elementType="Cu"
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                           y3="3.67188"
                           yFract="0.28496824"
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                           z3="9.06873"
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                           y3="5.30009"
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                           y3="7.5241"
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                           y3="5.24034"
                           yFract="0.4066937"
                           z3="2.99519"
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                           xFract="0.55661424"
                           y3="2.67287"
                           yFract="0.20743681"
                           z3="12.09441"
                           zFract="0.93862619"/>
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                           yFract="0.25324586"
                           z3="9.67987"
                           zFract="0.75123793"/>
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                           xFract="0.46857232"
                           y3="8.91377"
                           yFract="0.69178223"
                           z3="3.02712"
                           zFract="0.23492953"/>
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                           xFract="0.72805711"
                           y3="0.52895"
                           yFract="0.04105089"
                           z3="7.74514"
                           zFract="0.60108688"/>
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                           xFract="0.93653775"
                           y3="0.52621"
                           yFract="0.04083825"
                           z3="5.52108"
                           zFract="0.42848144"/>
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                           xFract="0.73438374"
                           y3="2.72907"
                           yFract="0.21179839"
                           z3="5.8619"
                           zFract="0.45493189"/>
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                           xFract="0.90442267"
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                           yFract="0.90492169"
                           z3="11.90583"
                           zFract="0.92399082"/>
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                           y3="11.99686"
                           yFract="0.9310555"
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                           xFract="0.59941986"
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                           yFract="0.58301968"
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                           z3="9.81025"
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                           yFract="0.42549275"
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                           xFract="0.44272489"
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                           yFract="0.57754209"
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                           xFract="0.57173233"
                           y3="5.39488"
                           yFract="0.41868728"
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                           xFract="0.42765104"
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                           xFract="0.6028385"
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                           yFract="0.55538726"
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                           xFract="0.41848084"
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                           xFract="0.60215477"
                           y3="4.97126"
                           yFract="0.38581087"
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                           yFract="0.20728004"
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                           y3="3.26032"
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                           xFract="0.46881912"
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                           yFract="0.69187924"
                           z3="3.02629"
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                           xFract="0.73439926"
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                           xFract="0.90456004"
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               <molecule id="calculation.position.148">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="1.28923"
                           xFract="0.1000549"
                           y3="0.83075"
                           yFract="0.06447307"
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                           xFract="0.76409684"
                           y3="3.65655"
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                           y3="1.60554"
                           yFract="0.12460318"
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                           z3="9.37411"
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                           xFract="0.58191376"
                           y3="9.99978"
                           yFract="0.77606559"
                           z3="9.50306"
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                           yFract="0.81281853"
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                           y3="11.84435"
                           yFract="0.91921946"
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                           yFract="0.91606702"
                           z3="5.44972"
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                           y3="9.43774"
                           yFract="0.73244664"
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                           y3="9.39516"
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                           y3="11.25264"
                           yFract="0.87329788"
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                           yFract="0.92477078"
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                           xFract="0.90827127"
                           y3="3.67844"
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                           y3="9.47684"
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                           xFract="0.55696115"
                           y3="2.66886"
                           yFract="0.2071256"
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                           yFract="0.25281125"
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                           xFract="0.46906746"
                           y3="8.91641"
                           yFract="0.69198712"
                           z3="3.02542"
                           zFract="0.2347976"/>
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                           x3="9.37614"
                           xFract="0.72766597"
                           y3="0.5278"
                           yFract="0.04096164"
                           z3="7.74218"
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                           yFract="0.04098881"
                           z3="5.52792"
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                           y3="2.72381"
                           yFract="0.21139017"
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                           yFract="0.9057715"
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                           xFract="0.95430694"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.28685"
                           xFract="0.0998702"
                           y3="0.83399"
                           yFract="0.06472452"
                           z3="3.17181"
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                           y3="3.6556"
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                     <atom elementType="Cu"
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                           y3="1.60441"
                           yFract="0.12451548"
                           z3="0.80735"
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                     <atom elementType="Cu"
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                           yFract="0.09237634"
                           z3="2.86668"
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                     <atom elementType="Cu"
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                           y3="12.3845"
                           yFract="0.96113957"
                           z3="11.81237"
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                     <atom elementType="Cu"
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                           yFract="0.91825091"
                           z3="9.37284"
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                     <atom elementType="Cu"
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                           xFract="0.58223739"
                           y3="9.99771"
                           yFract="0.77590494"
                           z3="9.5056"
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                           xFract="0.39868686"
                           y3="10.47514"
                           yFract="0.81295745"
                           z3="11.78118"
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                     <atom elementType="Cu"
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                           xFract="0.56661252"
                           y3="11.83766"
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                           z3="7.68229"
                           zFract="0.59620921"/>
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                           xFract="0.42829441"
                           y3="11.80392"
                           yFract="0.91608176"
                           z3="5.45134"
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                           xFract="0.58580815"
                           y3="9.43199"
                           yFract="0.73200039"
                           z3="4.99251"
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                           xFract="0.43873971"
                           y3="9.39886"
                           yFract="0.72942923"
                           z3="7.42472"
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                           y3="11.25405"
                           yFract="0.87340731"
                           z3="3.17716"
                           zFract="0.24657388"/>
                     <atom elementType="Cu"
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                           y3="11.91341"
                           yFract="0.92457909"
                           z3="1.00486"
                           zFract="0.07798544"/>
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                           xFract="0.90818435"
                           y3="3.68166"
                           yFract="0.28572725"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="5.29611"
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                           zFract="0.87126997"/>
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                           y3="7.43935"
                           yFract="0.57735505"
                           z3="7.35629"
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                     <atom elementType="Cu"
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                           y3="5.26684"
                           yFract="0.40875032"
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                           y3="7.51181"
                           yFract="0.58297855"
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                           y3="4.97552"
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                           z3="0.61307"
                           zFract="0.0475793"/>
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                           x3="5.43554"
                           xFract="0.42184283"
                           y3="5.24199"
                           yFract="0.40682175"
                           z3="3.00242"
                           zFract="0.23301261"/>
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                           xFract="0.55715362"
                           y3="2.66691"
                           yFract="0.20697426"
                           z3="12.09182"
                           zFract="0.93842518"/>
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                           xFract="0.43039138"
                           y3="3.25478"
                           yFract="0.25259783"
                           z3="9.67698"
                           zFract="0.75101364"/>
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                           xFract="0.46931736"
                           y3="8.91794"
                           yFract="0.69210586"
                           z3="3.02451"
                           zFract="0.23472698"/>
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                           xFract="0.72746186"
                           y3="0.52745"
                           yFract="0.04093448"
                           z3="7.74058"
                           zFract="0.60073299"/>
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                           x3="12.06029"
                           xFract="0.93597819"
                           y3="0.52931"
                           yFract="0.04107883"
                           z3="5.53139"
                           zFract="0.42928159"/>
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                           x3="9.46353"
                           xFract="0.73444815"
                           y3="2.72119"
                           yFract="0.21118684"
                           z3="5.85599"
                           zFract="0.45447323"/>
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                           xFract="0.90482391"
                           y3="11.67657"
                           yFract="0.90619835"
                           z3="11.90874"
                           zFract="0.92421666"/>
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                           xFract="0.79199235"
                           y3="11.99594"
                           yFract="0.9309841"
                           z3="9.27665"
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                           y3="9.60114"
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                           y3="9.39638"
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                           y3="11.62589"
                           yFract="0.90226516"
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                           zFract="0.57319525"/>
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                           z3="7.25604"
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                           y3="7.43332"
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                           yFract="0.89525248"
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                           zFract="0.59625499"/>
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                           z3="9.06261"
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                           xFract="0.60280358"
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                           y3="2.66499"
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                           xFract="0.46956726"
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                           z3="7.73887"
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                           xFract="0.90494963"
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                     <bond atomRefs2="a90 a101" order="S"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.28162"
                           xFract="0.09946431"
                           y3="0.84028"
                           yFract="0.06521267"
                           z3="3.18236"
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                     <atom elementType="Cu"
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                           x3="9.86036"
                           xFract="0.76524544"
                           y3="3.65314"
                           yFract="0.28351386"
                           z3="0.71059"
                           zFract="0.05514766"/>
                     <atom elementType="Cu"
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                           x3="11.81896"
                           xFract="0.91724899"
                           y3="1.60194"
                           yFract="0.12432379"
                           z3="0.81311"
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                     <atom elementType="Cu"
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                           x3="9.45115"
                           xFract="0.73348736"
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                           yFract="0.09218698"
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                           y3="12.38397"
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                           xFract="0.40774762"
                           y3="11.84572"
                           yFract="0.91932579"
                           z3="9.37027"
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                           xFract="0.58288542"
                           y3="9.99325"
                           yFract="0.7755588"
                           z3="9.51067"
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                     <atom elementType="Cu"
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                           xFract="0.3992177"
                           y3="10.47796"
                           yFract="0.81317631"
                           z3="11.78746"
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                           xFract="0.56698581"
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                           yFract="0.91765799"
                           z3="7.68374"
                           zFract="0.59632174"/>
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                           xFract="0.42869021"
                           y3="11.80445"
                           yFract="0.9161229"
                           z3="5.45451"
                           zFract="0.42331506"/>
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                           xFract="0.58634287"
                           y3="9.42019"
                           yFract="0.73108461"
                           z3="4.98492"
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                           xFract="0.43764931"
                           y3="9.4066"
                           yFract="0.73002991"
                           z3="7.41682"
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                           xFract="0.61442231"
                           y3="11.25705"
                           yFract="0.87364013"
                           z3="3.1656"
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                           xFract="0.41765664"
                           y3="11.90826"
                           yFract="0.92417941"
                           z3="1.01688"
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                           x3="11.70008"
                           xFract="0.90802292"
                           y3="3.68792"
                           yFract="0.28621308"
                           z3="3.23562"
                           zFract="0.25111086"/>
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                           xFract="0.59985059"
                           y3="9.46605"
                           yFract="0.73464373"
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                           y3="7.51502"
                           yFract="0.58322767"
                           z3="11.43551"
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                           xFract="0.39070485"
                           y3="7.74744"
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                           zFract="0.75952959"/>
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                           y3="5.49267"
                           yFract="0.42627659"
                           z3="9.0612"
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                           xFract="0.4443958"
                           y3="5.29462"
                           yFract="0.41090628"
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                           z3="7.3463"
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                           y3="5.39199"
                           yFract="0.41846299"
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                           zFract="0.40470693"/>
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                           y3="5.27506"
                           yFract="0.40938826"
                           z3="7.16786"
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                           y3="7.1355"
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                           xFract="0.42050332"
                           y3="7.50395"
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                           xFract="0.60143302"
                           y3="4.97989"
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                           z3="0.60472"
                           zFract="0.04693127"/>
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                           xFract="0.42162941"
                           y3="5.24298"
                           yFract="0.40689859"
                           z3="3.00773"
                           zFract="0.23342471"/>
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                           x3="7.18443"
                           xFract="0.55757115"
                           y3="2.66311"
                           yFract="0.20667935"
                           z3="12.09018"
                           zFract="0.9382979"/>
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                           x3="5.5352"
                           xFract="0.42957727"
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                           yFract="0.25217487"
                           z3="9.67375"
                           zFract="0.75076296"/>
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                           x3="6.05369"
                           xFract="0.46981638"
                           y3="8.92141"
                           yFract="0.69237516"
                           z3="3.02259"
                           zFract="0.23457797"/>
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                           x3="9.36815"
                           xFract="0.72704588"
                           y3="0.52725"
                           yFract="0.04091896"
                           z3="7.73706"
                           zFract="0.60045981"/>
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                           x3="12.05488"
                           xFract="0.93555833"
                           y3="0.53203"
                           yFract="0.04128993"
                           z3="5.53842"
                           zFract="0.42982717"/>
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                           x3="9.46444"
                           xFract="0.73451878"
                           y3="2.7160"
                           yFract="0.21078405"
                           z3="5.85139"
                           zFract="0.45411623"/>
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                           xFract="0.9050707"
                           y3="11.68752"
                           yFract="0.90704816"
                           z3="11.91036"
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                           y3="11.99425"
                           yFract="0.93085294"
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                           xFract="0.95527006"
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                           xFract="0.77281225"
                           y3="9.44383"
                           yFract="0.73291927"
                           z3="2.93406"
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                     <atom elementType="Cu"
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                           x3="12.13026"
                           xFract="0.94140844"
                           y3="7.34332"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.27875"
                           xFract="0.09924157"
                           y3="0.84329"
                           yFract="0.06544627"
                           z3="3.18794"
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                           y3="3.65165"
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                     <atom elementType="Cu"
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                           y3="1.60062"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="11.8527"
                           yFract="0.91986749"
                           z3="9.36898"
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                           y3="9.99088"
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                           y3="10.47896"
                           yFract="0.81325391"
                           z3="11.79085"
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                     <atom elementType="Cu"
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                           y3="11.81752"
                           yFract="0.91713724"
                           z3="7.68448"
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                           xFract="0.42888035"
                           y3="11.8048"
                           yFract="0.91615006"
                           z3="5.45606"
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                           xFract="0.58662303"
                           y3="9.41418"
                           yFract="0.73061819"
                           z3="4.98109"
                           zFract="0.38657376"/>
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                           y3="9.41064"
                           yFract="0.73034345"
                           z3="7.41284"
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                           y3="11.25864"
                           yFract="0.87376353"
                           z3="3.15972"
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                           xFract="0.41765432"
                           y3="11.90561"
                           yFract="0.92397375"
                           z3="1.02299"
                           zFract="0.07939248"/>
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                           y3="5.29424"
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                           y3="5.39107"
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                           y3="5.27931"
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                           y3="7.50018"
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                           y3="4.9821"
                           yFract="0.38665214"
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                           xFract="0.42151455"
                           y3="5.24345"
                           yFract="0.40693506"
                           z3="3.01051"
                           zFract="0.23364046"/>
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                           id="a28"
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                           xFract="0.55779389"
                           y3="2.66126"
                           yFract="0.20653577"
                           z3="12.08937"
                           zFract="0.93823504"/>
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                           xFract="0.42916983"
                           y3="3.24663"
                           yFract="0.25196532"
                           z3="9.67178"
                           zFract="0.75061007"/>
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                           id="a30"
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                           xFract="0.47006395"
                           y3="8.92334"
                           yFract="0.69252494"
                           z3="3.02158"
                           zFract="0.23449958"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.72683711"
                           y3="0.52742"
                           yFract="0.04093215"
                           z3="7.73512"
                           zFract="0.60030925"/>
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                           id="a32"
                           x3="12.05197"
                           xFract="0.93533249"
                           y3="0.5336"
                           yFract="0.04141177"
                           z3="5.54199"
                           zFract="0.43010423"/>
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                           x3="9.46501"
                           xFract="0.73456301"
                           y3="2.71345"
                           yFract="0.21058615"
                           z3="5.84889"
                           zFract="0.45392221"/>
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                           xFract="0.90518634"
                           y3="11.69294"
                           yFract="0.9074688"
                           z3="11.91107"
                           zFract="0.92439749"/>
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                           y3="11.99309"
                           yFract="0.93076292"
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                           y3="9.59609"
                           yFract="0.7447359"
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                           yFract="0.72821621"
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                           zFract="0.93699719"/>
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                           y3="11.63529"
                           yFract="0.90299468"
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                           xFract="0.11870107"
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                           yFract="0.89499094"
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                           z3="11.43935"
                           zFract="0.88778812"/>
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                           xFract="0.39082436"
                           y3="7.75694"
                           yFract="0.60200266"
                           z3="9.77438"
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                     <atom elementType="Cu"
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                           xFract="0.58576934"
                           y3="5.49728"
                           yFract="0.42663437"
                           z3="9.05856"
                           zFract="0.70301913"/>
                     <atom elementType="Cu"
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                           xFract="0.44530614"
                           y3="5.29411"
                           yFract="0.4108667"
                           z3="11.22131"
                           zFract="0.87086641"/>
                     <atom elementType="Cu"
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                           xFract="0.57951023"
                           y3="7.43589"
                           yFract="0.57708653"
                           z3="7.33655"
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                           xFract="0.57110992"
                           y3="5.39008"
                           yFract="0.41831476"
                           z3="5.21709"
                           zFract="0.40488931"/>
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                           xFract="0.42774494"
                           y3="5.28366"
                           yFract="0.41005569"
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                           zFract="0.55650171"/>
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                           xFract="0.60277797"
                           y3="7.12498"
                           yFract="0.55295734"
                           z3="2.46077"
                           zFract="0.19097609"/>
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                           id="a25"
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                           xFract="0.42150213"
                           y3="7.49654"
                           yFract="0.58179347"
                           z3="1.12539"
                           zFract="0.08733957"/>
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                           xFract="0.60106593"
                           y3="4.98433"
                           yFract="0.38682521"
                           z3="0.59625"
                           zFract="0.04627393"/>
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                           xFract="0.42139348"
                           y3="5.24389"
                           yFract="0.40696921"
                           z3="3.01337"
                           zFract="0.23386242"/>
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                           id="a28"
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                           xFract="0.55802516"
                           y3="2.65944"
                           yFract="0.20639453"
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                           zFract="0.93817218"/>
                     <atom elementType="Cu"
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                           xFract="0.42876316"
                           y3="3.24394"
                           yFract="0.25175656"
                           z3="9.66959"
                           zFract="0.75044011"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06003"
                           xFract="0.47030842"
                           y3="8.9254"
                           yFract="0.69268482"
                           z3="3.02056"
                           zFract="0.23442042"/>
                     <atom elementType="Cu"
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                           xFract="0.7266299"
                           y3="0.52776"
                           yFract="0.04095854"
                           z3="7.73304"
                           zFract="0.60014782"/>
                     <atom elementType="Cu"
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                           xFract="0.93509424"
                           y3="0.53532"
                           yFract="0.04154526"
                           z3="5.54559"
                           zFract="0.43038362"/>
                     <atom elementType="Cu"
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                           xFract="0.73461268"
                           y3="2.71092"
                           yFract="0.2103898"
                           z3="5.84626"
                           zFract="0.4537181"/>
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                           xFract="0.90529577"
                           y3="11.69831"
                           yFract="0.90788555"
                           z3="11.91171"
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                     <atom elementType="Cu"
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                           xFract="0.79244015"
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                           yFract="0.93065737"
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                     <atom elementType="Cu"
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                           xFract="0.90186238"
                           y3="9.59448"
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                           z3="9.69937"
                           zFract="0.75275129"/>
                     <atom elementType="Cu"
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                           xFract="0.75278388"
                           y3="9.37927"
                           yFract="0.72790888"
                           z3="12.07246"
                           zFract="0.93692269"/>
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                           xFract="0.90910245"
                           y3="11.6382"
                           yFract="0.90322052"
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                           xFract="0.75550948"
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                           xFract="0.91375507"
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                           yFract="0.78245275"
                           z3="5.34591"
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                           xFract="0.74478945"
                           y3="9.94086"
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                           z3="7.75578"
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                           xFract="0.94002314"
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                           yFract="0.91223938"
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                     <atom elementType="Cu"
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                           xFract="0.74092456"
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                           xFract="0.95584358"
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                           yFract="0.76721359"
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                           xFract="0.77293952"
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                           yFract="0.56996054"
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                           xFract="0.87411199"
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                           xFract="0.93712136"
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                           xFract="0.90681611"
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                     <bond atomRefs2="a89 a92" order="S"/>
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                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
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                     <bond atomRefs2="a95 a125" order="S"/>
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                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
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                     <bond atomRefs2="a102 a147" order="S"/>
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                     <bond atomRefs2="a103 a105" order="S"/>
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                     <bond atomRefs2="a104 a119" order="S"/>
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                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
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                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.27251"
                           xFract="0.09875729"
                           y3="0.84897"
                           yFract="0.06588709"
                           z3="3.19972"
                           zFract="0.24832472"/>
                     <atom elementType="Cu"
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                           x3="9.87689"
                           xFract="0.76652831"
                           y3="3.64815"
                           yFract="0.2831266"
                           z3="0.70518"
                           zFract="0.0547278"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.82356"
                           xFract="0.91760599"
                           y3="1.59779"
                           yFract="0.12400171"
                           z3="0.82244"
                           zFract="0.06382814"/>
                     <atom elementType="Cu"
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                           x3="9.47048"
                           xFract="0.73498753"
                           y3="1.18442"
                           yFract="0.09192078"
                           z3="2.86981"
                           zFract="0.22272098"/>
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                           xFract="0.53159955"
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                           yFract="0.96105265"
                           z3="11.78988"
                           zFract="0.91499214"/>
                     <atom elementType="Cu"
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                           x3="5.25646"
                           xFract="0.40794475"
                           y3="11.86672"
                           yFract="0.92095556"
                           z3="9.3664"
                           zFract="0.72691006"/>
                     <atom elementType="Cu"
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                           x3="7.52289"
                           xFract="0.58383845"
                           y3="9.98594"
                           yFract="0.77499149"
                           z3="9.51833"
                           zFract="0.73870109"/>
                     <atom elementType="Cu"
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                           xFract="0.39990298"
                           y3="10.48014"
                           yFract="0.81334549"
                           z3="11.79816"
                           zFract="0.91563474"/>
                     <atom elementType="Cu"
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                           xFract="0.56757641"
                           y3="11.80416"
                           yFract="0.91610039"
                           z3="7.68599"
                           zFract="0.59649636"/>
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                           xFract="0.42924045"
                           y3="11.80568"
                           yFract="0.91621835"
                           z3="5.45906"
                           zFract="0.42366818"/>
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                           xFract="0.58720665"
                           y3="9.40201"
                           yFract="0.72967369"
                           z3="4.97342"
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                           xFract="0.43597608"
                           y3="9.4190"
                           yFract="0.73099226"
                           z3="7.40486"
                           zFract="0.57467834"/>
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                           xFract="0.61463108"
                           y3="11.26197"
                           yFract="0.87402196"
                           z3="3.14781"
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                           xFract="0.41766052"
                           y3="11.90024"
                           yFract="0.92355699"
                           z3="1.0353"
                           zFract="0.08034784"/>
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                           id="a15"
                           x3="11.69732"
                           xFract="0.90780872"
                           y3="3.6967"
                           yFract="0.28689448"
                           z3="3.2196"
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                           xFract="0.60020836"
                           y3="9.4548"
                           yFract="0.73377063"
                           z3="1.05695"
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                           x3="7.71632"
                           xFract="0.59885021"
                           y3="7.51789"
                           yFract="0.58345041"
                           z3="11.44152"
                           zFract="0.88795653"/>
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                           xFract="0.39089964"
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                           yFract="0.60236665"
                           z3="9.76812"
                           zFract="0.75808685"/>
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                           x3="7.55111"
                           xFract="0.58602855"
                           y3="5.4995"
                           yFract="0.42680666"
                           z3="9.05736"
                           zFract="0.702926"/>
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                           x3="5.74395"
                           xFract="0.445778"
                           y3="5.29422"
                           yFract="0.41087523"
                           z3="11.21975"
                           zFract="0.87074534"/>
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                           xFract="0.57971357"
                           y3="7.43532"
                           yFract="0.57704229"
                           z3="7.33178"
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                           xFract="0.57101368"
                           y3="5.38901"
                           yFract="0.41823172"
                           z3="5.21827"
                           zFract="0.40498089"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51192"
                           xFract="0.42777055"
                           y3="5.28813"
                           yFract="0.4104026"
                           z3="7.17198"
                           zFract="0.55660493"/>
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                           xFract="0.60276943"
                           y3="7.11971"
                           yFract="0.55254835"
                           z3="2.46084"
                           zFract="0.19098153"/>
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                           id="a25"
                           x3="5.43749"
                           xFract="0.42199417"
                           y3="7.49306"
                           yFract="0.58152339"
                           z3="1.12349"
                           zFract="0.08719211"/>
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                           xFract="0.60088278"
                           y3="4.98656"
                           yFract="0.38699827"
                           z3="0.59199"
                           zFract="0.04594332"/>
                     <atom elementType="Cu"
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                           xFract="0.42126853"
                           y3="5.24431"
                           yFract="0.40700181"
                           z3="3.0163"
                           zFract="0.23408981"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.19334"
                           xFract="0.55826264"
                           y3="2.65766"
                           yFract="0.20625638"
                           z3="12.08774"
                           zFract="0.93810854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.51949"
                           xFract="0.42835805"
                           y3="3.24126"
                           yFract="0.25154857"
                           z3="9.66719"
                           zFract="0.75025385"/>
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                           id="a30"
                           x3="6.06313"
                           xFract="0.47054901"
                           y3="8.92757"
                           yFract="0.69285323"
                           z3="3.01952"
                           zFract="0.23433971"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.36016"
                           xFract="0.72642579"
                           y3="0.5283"
                           yFract="0.04100045"
                           z3="7.73082"
                           zFract="0.59997553"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.04569"
                           xFract="0.93484511"
                           y3="0.5372"
                           yFract="0.04169116"
                           z3="5.54923"
                           zFract="0.43066612"/>
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                           xFract="0.73466701"
                           y3="2.70844"
                           yFract="0.21019733"
                           z3="5.84349"
                           zFract="0.45350313"/>
                     <atom elementType="Cu"
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                           xFract="0.90539976"
                           y3="11.70361"
                           yFract="0.90829688"
                           z3="11.91226"
                           zFract="0.92448984"/>
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                           x3="10.21213"
                           xFract="0.7925457"
                           y3="11.99017"
                           yFract="0.9305363"
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                           y3="9.5929"
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                     <atom elementType="Cu"
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                           xFract="0.95610745"
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                           yFract="0.76676812"
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                           xFract="0.77299307"
                           y3="9.43482"
                           yFract="0.73222002"
                           z3="2.93375"
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                     <atom elementType="Cu"
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                           x3="12.14189"
                           xFract="0.94231103"
                           y3="7.34439"
                           yFract="0.56998537"
                           z3="11.73053"
                           zFract="0.91038609"/>
                     <atom elementType="Cu"
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                           x3="9.36587"
                           xFract="0.72686893"
                           y3="7.39071"
                           yFract="0.57358019"
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                           zFract="0.73785748"/>
                     <atom elementType="Cu"
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                           x3="11.57058"
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                           x3="1.26913"
                           xFract="0.09849498"
                           y3="0.85162"
                           yFract="0.06609275"
                           z3="3.20592"
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                           y3="1.59629"
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                           z3="0.82571"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="12.38329"
                           yFract="0.96104566"
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                           y3="11.87372"
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                           y3="9.98338"
                           yFract="0.77479281"
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                           y3="10.48031"
                           yFract="0.81335869"
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                           y3="11.79756"
                           yFract="0.91558817"
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                           yFract="0.91625949"
                           z3="5.46052"
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                           xFract="0.58750777"
                           y3="9.39588"
                           yFract="0.72919795"
                           z3="4.96961"
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                           y3="9.42333"
                           yFract="0.7313283"
                           z3="7.40086"
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                           y3="11.26371"
                           yFract="0.874157"
                           z3="3.14179"
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                     <atom elementType="Cu"
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                           xFract="0.41766751"
                           y3="11.89753"
                           yFract="0.92334667"
                           z3="1.04147"
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                           y3="3.69941"
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                           xFract="0.42113815"
                           y3="5.2447"
                           yFract="0.40703207"
                           z3="3.0193"
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                           xFract="0.55850711"
                           y3="2.65592"
                           yFract="0.20612135"
                           z3="12.08692"
                           zFract="0.9380449"/>
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                           xFract="0.42795526"
                           y3="3.23858"
                           yFract="0.25134058"
                           z3="9.66461"
                           zFract="0.75005362"/>
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                           xFract="0.47078571"
                           y3="8.92986"
                           yFract="0.69303095"
                           z3="3.01846"
                           zFract="0.23425745"/>
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                           id="a31"
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                           xFract="0.72622633"
                           y3="0.52904"
                           yFract="0.04105788"
                           z3="7.72844"
                           zFract="0.59979083"/>
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                           xFract="0.9345828"
                           y3="0.53923"
                           yFract="0.04184871"
                           z3="5.5529"
                           zFract="0.43095094"/>
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                           xFract="0.73472754"
                           y3="2.70601"
                           yFract="0.21000874"
                           z3="5.84059"
                           zFract="0.45327806"/>
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                           xFract="0.90549755"
                           y3="11.70883"
                           yFract="0.90870199"
                           z3="11.91273"
                           zFract="0.92452632"/>
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                           xFract="0.79264737"
                           y3="11.98842"
                           yFract="0.93040049"
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                           y3="11.64364"
                           yFract="0.90364271"
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                           xFract="0.39108357"
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                           xFract="0.58654077"
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                           yFract="0.42713649"
                           z3="9.05518"
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                     <atom elementType="Cu"
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                           xFract="0.44675121"
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                           yFract="0.41094663"
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                           yFract="0.57698021"
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                           xFract="0.5708313"
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                           yFract="0.41804779"
                           z3="5.22061"
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                           xFract="0.42783419"
                           y3="5.29738"
                           yFract="0.41112048"
                           z3="7.17447"
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                           xFract="0.60275158"
                           y3="7.10916"
                           yFract="0.55172958"
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                           xFract="0.42295574"
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                           yFract="0.58102437"
                           z3="1.11934"
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                           xFract="0.60051802"
                           y3="4.99101"
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                           z3="0.58342"
                           zFract="0.04527821"/>
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                           xFract="0.42100311"
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                           xFract="0.55875546"
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                           yFract="0.20598864"
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                           xFract="0.4275548"
                           y3="3.2359"
                           yFract="0.25113259"
                           z3="9.66184"
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                           xFract="0.47101698"
                           y3="8.93226"
                           yFract="0.69321721"
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                           xFract="0.72603464"
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                           z3="7.72588"
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                           xFract="0.93430729"
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                           xFract="0.73479196"
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                           yFract="0.20982404"
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                           xFract="0.90558835"
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                     <atom elementType="Cu"
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                           yFract="0.93024993"
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                           xFract="0.9131148"
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                           xFract="0.9408582"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a86 a95" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
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                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
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                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
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                     <bond atomRefs2="a100 a128" order="S"/>
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                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a105" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.26186"
                           xFract="0.09793077"
                           y3="0.85651"
                           yFract="0.06647226"
                           z3="3.21892"
                           zFract="0.2498148"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.89468"
                           xFract="0.76790896"
                           y3="3.64172"
                           yFract="0.28262757"
                           z3="0.70262"
                           zFract="0.05452912"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.82743"
                           xFract="0.91790633"
                           y3="1.59312"
                           yFract="0.12363928"
                           z3="0.83244"
                           zFract="0.06460422"/>
                     <atom elementType="Cu"
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                           x3="9.48982"
                           xFract="0.73648847"
                           y3="1.18105"
                           yFract="0.09165924"
                           z3="2.87235"
                           zFract="0.2229181"/>
                     <atom elementType="Cu"
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                           x3="6.84505"
                           xFract="0.53123246"
                           y3="12.38333"
                           yFract="0.96104877"
                           z3="11.77975"
                           zFract="0.91420597"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.25874"
                           xFract="0.40812169"
                           y3="11.88767"
                           yFract="0.92258145"
                           z3="9.36256"
                           zFract="0.72661205"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.53462"
                           xFract="0.58474879"
                           y3="9.97811"
                           yFract="0.77438381"
                           z3="9.52613"
                           zFract="0.73930643"/>
                     <atom elementType="Cu"
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                           x3="5.15972"
                           xFract="0.40043692"
                           y3="10.47979"
                           yFract="0.81331833"
                           z3="11.81038"
                           zFract="0.91658311"/>
                     <atom elementType="Cu"
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                           x3="7.32145"
                           xFract="0.56820504"
                           y3="11.78455"
                           yFract="0.91457849"
                           z3="7.68843"
                           zFract="0.59668572"/>
                     <atom elementType="Cu"
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                           xFract="0.42973171"
                           y3="11.80746"
                           yFract="0.9163565"
                           z3="5.46335"
                           zFract="0.42400112"/>
                     <atom elementType="Cu"
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                           x3="7.57815"
                           xFract="0.58812708"
                           y3="9.38359"
                           yFract="0.72824415"
                           z3="4.96207"
                           zFract="0.38509765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59577"
                           xFract="0.43427801"
                           y3="9.43224"
                           yFract="0.73201979"
                           z3="7.39285"
                           zFract="0.57374627"/>
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                           xFract="0.61478785"
                           y3="11.26732"
                           yFract="0.87443717"
                           z3="3.12963"
                           zFract="0.24288516"/>
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                           xFract="0.41768691"
                           y3="11.89214"
                           yFract="0.92292836"
                           z3="1.05381"
                           zFract="0.08178437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.69484"
                           xFract="0.90761625"
                           y3="3.70447"
                           yFract="0.28749749"
                           z3="3.20369"
                           zFract="0.24863283"/>
                     <atom elementType="Cu"
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                           x3="7.73811"
                           xFract="0.6005413"
                           y3="9.44394"
                           yFract="0.73292781"
                           z3="1.04932"
                           zFract="0.08143591"/>
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                           x3="7.73033"
                           xFract="0.59993751"
                           y3="7.5215"
                           yFract="0.58373057"
                           z3="11.44901"
                           zFract="0.88853781"/>
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                           xFract="0.39119145"
                           y3="7.77537"
                           yFract="0.60343298"
                           z3="9.74909"
                           zFract="0.75660997"/>
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                           x3="7.56097"
                           xFract="0.58679377"
                           y3="5.5058"
                           yFract="0.42729559"
                           z3="9.05423"
                           zFract="0.70268309"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.76293"
                           xFract="0.447251"
                           y3="5.29594"
                           yFract="0.41100872"
                           z3="11.21449"
                           zFract="0.87033712"/>
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                           xFract="0.58033599"
                           y3="7.4343"
                           yFract="0.57696313"
                           z3="7.31794"
                           zFract="0.56793263"/>
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                           xFract="0.57074593"
                           y3="5.38535"
                           yFract="0.41794768"
                           z3="5.22177"
                           zFract="0.40525251"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51324"
                           xFract="0.427873"
                           y3="5.30217"
                           yFract="0.41149222"
                           z3="7.17561"
                           zFract="0.55688665"/>
                     <atom elementType="Cu"
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                           x3="7.76646"
                           xFract="0.60274149"
                           y3="7.10388"
                           yFract="0.55131981"
                           z3="2.46191"
                           zFract="0.19106457"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.45589"
                           xFract="0.42342216"
                           y3="7.48373"
                           yFract="0.58079931"
                           z3="1.11709"
                           zFract="0.08669542"/>
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                           id="a26"
                           x3="7.73548"
                           xFract="0.60033719"
                           y3="4.99323"
                           yFract="0.38751592"
                           z3="0.57912"
                           zFract="0.0449445"/>
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                           x3="5.42292"
                           xFract="0.42086342"
                           y3="5.24542"
                           yFract="0.40708795"
                           z3="3.02545"
                           zFract="0.23479993"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.20296"
                           xFract="0.55900924"
                           y3="2.65254"
                           yFract="0.20585903"
                           z3="12.08523"
                           zFract="0.93791374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.50401"
                           xFract="0.42715667"
                           y3="3.23322"
                           yFract="0.2509246"
                           z3="9.6589"
                           zFract="0.74961048"/>
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                           id="a30"
                           x3="6.07206"
                           xFract="0.47124205"
                           y3="8.93477"
                           yFract="0.69341201"
                           z3="3.01631"
                           zFract="0.23409059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.35274"
                           xFract="0.72584993"
                           y3="0.53111"
                           yFract="0.04121853"
                           z3="7.72313"
                           zFract="0.59937873"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.03504"
                           xFract="0.93401859"
                           y3="0.54377"
                           yFract="0.04220105"
                           z3="5.56034"
                           zFract="0.43152835"/>
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                           x3="9.46886"
                           xFract="0.73486181"
                           y3="2.70131"
                           yFract="0.20964398"
                           z3="5.83437"
                           zFract="0.45279534"/>
                     <atom elementType="Cu"
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                           x3="11.66978"
                           xFract="0.90567139"
                           y3="11.71895"
                           yFract="0.90948739"
                           z3="11.91341"
                           zFract="0.92457909"/>
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                           x3="10.21588"
                           xFract="0.79283673"
                           y3="11.98437"
                           yFract="0.93008617"
                           z3="9.2976"
                           zFract="0.72157061"/>
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                           xFract="0.90095824"
                           y3="9.58839"
                           yFract="0.74413832"
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                           yFract="0.72687591"
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                           xFract="0.74053342"
                           y3="11.52548"
                           yFract="0.89447252"
                           z3="1.10941"
                           zFract="0.08609939"/>
                     <atom elementType="Cu"
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                           x3="12.32863"
                           xFract="0.9568036"
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                           yFract="0.76545964"
                           z3="1.01622"
                           zFract="0.07886707"/>
                     <atom elementType="Cu"
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                           xFract="0.77311182"
                           y3="9.42532"
                           yFract="0.73148274"
                           z3="2.93427"
                           zFract="0.22772361"/>
                     <atom elementType="Cu"
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                           x3="12.15212"
                           xFract="0.94310496"
                           y3="7.34505"
                           yFract="0.57003659"
                           z3="11.72723"
                           zFract="0.91012998"/>
                     <atom elementType="Cu"
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                           x3="9.35784"
                           xFract="0.72624574"
                           y3="7.4081"
                           yFract="0.57492979"
                           z3="9.50996"
                           zFract="0.7380515"/>
                     <atom elementType="Cu"
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                           x3="11.56604"
                           xFract="0.89762031"
                           y3="5.35308"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="1.25799"
                           xFract="0.09763042"
                           y3="0.85874"
                           yFract="0.06664532"
                           z3="3.22572"
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                     <atom elementType="Cu"
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                           x3="9.9008"
                           xFract="0.76838392"
                           y3="3.63928"
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                           z3="0.70234"
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                     <atom elementType="Cu"
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                           x3="11.82856"
                           xFract="0.91799403"
                           y3="1.59145"
                           yFract="0.12350967"
                           z3="0.83589"
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                     <atom elementType="Cu"
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                           x3="9.49622"
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                           y3="1.17991"
                           yFract="0.09157077"
                           z3="2.87333"
                           zFract="0.22299416"/>
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                           y3="12.38349"
                           yFract="0.96106119"
                           z3="11.77702"
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                     <atom elementType="Cu"
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                           xFract="0.40817602"
                           y3="11.8946"
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                           z3="9.36129"
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                     <atom elementType="Cu"
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                           xFract="0.58503982"
                           y3="9.97542"
                           yFract="0.77417505"
                           z3="9.52878"
                           zFract="0.73951209"/>
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                           xFract="0.4005805"
                           y3="10.47912"
                           yFract="0.81326633"
                           z3="11.81478"
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                     <atom elementType="Cu"
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                           x3="7.32426"
                           xFract="0.56842312"
                           y3="11.77817"
                           yFract="0.91408335"
                           z3="7.6893"
                           zFract="0.59675324"/>
                     <atom elementType="Cu"
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                           xFract="0.42988227"
                           y3="11.80817"
                           yFract="0.9164116"
                           z3="5.46474"
                           zFract="0.424109"/>
                     <atom elementType="Cu"
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                           x3="7.58223"
                           xFract="0.58844372"
                           y3="9.37746"
                           yFract="0.72776841"
                           z3="4.95837"
                           zFract="0.3848105"/>
                     <atom elementType="Cu"
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                           xFract="0.43370914"
                           y3="9.43682"
                           yFract="0.73237524"
                           z3="7.38884"
                           zFract="0.57343506"/>
                     <atom elementType="Cu"
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                           x3="7.92219"
                           xFract="0.61482743"
                           y3="11.26919"
                           yFract="0.87458229"
                           z3="3.12351"
                           zFract="0.24241019"/>
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                           xFract="0.41769855"
                           y3="11.88947"
                           yFract="0.92272115"
                           z3="1.05995"
                           zFract="0.08226088"/>
                     <atom elementType="Cu"
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                           xFract="0.90755494"
                           y3="3.70679"
                           yFract="0.28767754"
                           z3="3.1984"
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                           y3="9.44055"
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                           z3="1.04688"
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                           z3="11.45182"
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                           y3="7.77983"
                           yFract="0.60377912"
                           z3="9.74269"
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                           y3="5.50781"
                           yFract="0.42745158"
                           z3="9.05338"
                           zFract="0.70261712"/>
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                           y3="5.29695"
                           yFract="0.4110871"
                           z3="11.21257"
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                     <atom elementType="Cu"
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                           xFract="0.58054708"
                           y3="7.43419"
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                           z3="7.31349"
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                           y3="5.38398"
                           yFract="0.41784135"
                           z3="5.2229"
                           zFract="0.40534021"/>
                     <atom elementType="Cu"
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                           yFract="0.41187095"
                           z3="7.17669"
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                           xFract="0.60273063"
                           y3="7.09862"
                           yFract="0.55091159"
                           z3="2.46253"
                           zFract="0.19111268"/>
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                           xFract="0.42387772"
                           y3="7.48106"
                           yFract="0.58059209"
                           z3="1.11472"
                           zFract="0.08651149"/>
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                           xFract="0.60015791"
                           y3="4.99544"
                           yFract="0.38768744"
                           z3="0.57482"
                           zFract="0.04461078"/>
                     <atom elementType="Cu"
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                           x3="5.42108"
                           xFract="0.42072062"
                           y3="5.24576"
                           yFract="0.40711434"
                           z3="3.0286"
                           zFract="0.23504439"/>
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                           id="a28"
                           x3="7.20627"
                           xFract="0.55926612"
                           y3="2.6509"
                           yFract="0.20573175"
                           z3="12.08436"
                           zFract="0.93784622"/>
                     <atom elementType="Cu"
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                           x3="5.49893"
                           xFract="0.42676242"
                           y3="3.23053"
                           yFract="0.25071583"
                           z3="9.65581"
                           zFract="0.74937067"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07488"
                           xFract="0.4714609"
                           y3="8.93737"
                           yFract="0.69361379"
                           z3="3.01523"
                           zFract="0.23400677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.3505"
                           xFract="0.72567609"
                           y3="0.53246"
                           yFract="0.0413233"
                           z3="7.72018"
                           zFract="0.59914978"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.03114"
                           xFract="0.93371591"
                           y3="0.54627"
                           yFract="0.04239507"
                           z3="5.56411"
                           zFract="0.43182093"/>
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                           id="a33"
                           x3="9.46982"
                           xFract="0.73493631"
                           y3="2.69907"
                           yFract="0.20947014"
                           z3="5.83105"
                           zFract="0.45253768"/>
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                           x3="11.67074"
                           xFract="0.90574589"
                           y3="11.72384"
                           yFract="0.90986689"
                           z3="11.91361"
                           zFract="0.92459461"/>
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                           id="a35"
                           x3="10.2170"
                           xFract="0.79292365"
                           y3="11.9821"
                           yFract="0.92991"
                           z3="9.3013"
                           zFract="0.72185776"/>
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                           xFract="0.90073395"
                           y3="9.58695"
                           yFract="0.74402657"
                           z3="9.72006"
                           zFract="0.754357"/>
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                           y3="9.36331"
                           yFract="0.72667025"
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                           zFract="0.93631579"/>
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                           xFract="0.90867871"
                           y3="11.6508"
                           yFract="0.90419838"
                           z3="7.43604"
                           zFract="0.57709817"/>
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                           xFract="0.75567557"
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                           zFract="0.26668528"/>
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                           xFract="0.95700305"
                           y3="9.85762"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           zFract="0.41595469"/>
                     <atom elementType="Cu"
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                           z3="2.95013"
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                           y3="0.80709"
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                           y3="2.93085"
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                           xFract="0.55821685"
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                           yFract="0.08663488"
                           z3="10.10232"
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                           z3="7.7649"
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                     <atom elementType="Cu"
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                           xFract="0.07983174"
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                           yFract="0.57664416"
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                           zFract="0.11275395"/>
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                           xFract="0.25246667"
                           y3="11.52302"
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                           z3="7.66455"
                           zFract="0.59483243"/>
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                           x3="1.1636"
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                           y3="7.78421"
                           yFract="0.60411904"
                           z3="9.73628"
                           zFract="0.75561581"/>
                     <atom elementType="Cu"
                           id="a19"
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                           xFract="0.58728891"
                           y3="5.50978"
                           yFract="0.42760447"
                           z3="9.05262"
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                           xFract="0.44827155"
                           y3="5.29815"
                           yFract="0.41118023"
                           z3="11.21057"
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                     <atom elementType="Cu"
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                           xFract="0.58075973"
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                           yFract="0.57695382"
                           z3="7.30912"
                           zFract="0.56724813"/>
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                           xFract="0.57058528"
                           y3="5.38254"
                           yFract="0.4177296"
                           z3="5.22402"
                           zFract="0.40542713"/>
                     <atom elementType="Cu"
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                           xFract="0.42796225"
                           y3="5.31203"
                           yFract="0.41225744"
                           z3="7.1777"
                           zFract="0.55704885"/>
                     <atom elementType="Cu"
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                           xFract="0.60271821"
                           y3="7.09336"
                           yFract="0.55050337"
                           z3="2.46329"
                           zFract="0.19117167"/>
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                           xFract="0.42432164"
                           y3="7.47865"
                           yFract="0.58040506"
                           z3="1.11222"
                           zFract="0.08631747"/>
                     <atom elementType="Cu"
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                           xFract="0.59998019"
                           y3="4.99764"
                           yFract="0.38785817"
                           z3="0.57051"
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                           xFract="0.42057316"
                           y3="5.24607"
                           yFract="0.4071384"
                           z3="3.0318"
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                     <atom elementType="Cu"
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                           xFract="0.55952533"
                           y3="2.64929"
                           yFract="0.2056068"
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                           zFract="0.93777715"/>
                     <atom elementType="Cu"
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                           xFract="0.42637205"
                           y3="3.22784"
                           yFract="0.25050707"
                           z3="9.65258"
                           zFract="0.74912"/>
                     <atom elementType="Cu"
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                           xFract="0.47167355"
                           y3="8.94007"
                           yFract="0.69382333"
                           z3="3.01414"
                           zFract="0.23392218"/>
                     <atom elementType="Cu"
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                           xFract="0.72551311"
                           y3="0.53402"
                           yFract="0.04144437"
                           z3="7.71702"
                           zFract="0.59890454"/>
                     <atom elementType="Cu"
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                           xFract="0.93340005"
                           y3="0.54894"
                           yFract="0.04260228"
                           z3="5.5679"
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                     <atom elementType="Cu"
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                           xFract="0.73501469"
                           y3="2.6969"
                           yFract="0.20930173"
                           z3="5.82758"
                           zFract="0.45226838"/>
                     <atom elementType="Cu"
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                           xFract="0.90581264"
                           y3="11.72859"
                           yFract="0.91023553"
                           z3="11.9137"
                           zFract="0.9246016"/>
                     <atom elementType="Cu"
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                           xFract="0.79300592"
                           y3="11.97966"
                           yFract="0.92972064"
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                           xFract="0.90051044"
                           y3="9.58554"
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                           z3="9.72432"
                           zFract="0.75468761"/>
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                           xFract="0.75306948"
                           y3="9.36095"
                           yFract="0.7264871"
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                           zFract="0.9361466"/>
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                           xFract="0.90857239"
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                           yFract="0.90436369"
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                           zFract="0.57749009"/>
                     <atom elementType="Cu"
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                           xFract="0.75571592"
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                           xFract="0.91248074"
                           y3="10.05337"
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                           xFract="0.74395517"
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                           yFract="0.77002068"
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                           zFract="0.60179855"/>
                     <atom elementType="Cu"
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                           xFract="0.94163739"
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                           yFract="0.91402282"
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                           xFract="0.74036501"
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                           yFract="0.89445156"
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                           xFract="0.95718698"
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                           y3="9.41874"
                           yFract="0.73097208"
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                           yFract="0.57583781"
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                           xFract="0.72075107"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a95" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
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                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
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                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
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                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
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                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.24981"
                           xFract="0.09699559"
                           y3="0.86281"
                           yFract="0.06696119"
                           z3="3.23989"
                           zFract="0.25144224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.91322"
                           xFract="0.76934781"
                           y3="3.63402"
                           yFract="0.28202999"
                           z3="0.70255"
                           zFract="0.05452369"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.8306"
                           xFract="0.91815235"
                           y3="1.58797"
                           yFract="0.1232396"
                           z3="0.84295"
                           zFract="0.06541989"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.50886"
                           xFract="0.73796614"
                           y3="1.17756"
                           yFract="0.09138839"
                           z3="2.87551"
                           zFract="0.22316334"/>
                     <atom elementType="Cu"
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                           x3="6.84282"
                           xFract="0.53105939"
                           y3="12.38407"
                           yFract="0.9611062"
                           z3="11.77261"
                           zFract="0.91365185"/>
                     <atom elementType="Cu"
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                           x3="5.26075"
                           xFract="0.40827769"
                           y3="11.90835"
                           yFract="0.92418639"
                           z3="9.35879"
                           zFract="0.72631946"/>
                     <atom elementType="Cu"
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                           x3="7.54561"
                           xFract="0.58560171"
                           y3="9.96994"
                           yFract="0.77374976"
                           z3="9.53414"
                           zFract="0.73992807"/>
                     <atom elementType="Cu"
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                           x3="5.16461"
                           xFract="0.40081643"
                           y3="10.47694"
                           yFract="0.81309715"
                           z3="11.82401"
                           zFract="0.91764091"/>
                     <atom elementType="Cu"
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                           x3="7.33005"
                           xFract="0.56887247"
                           y3="11.76571"
                           yFract="0.91311635"
                           z3="7.69117"
                           zFract="0.59689837"/>
                     <atom elementType="Cu"
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                           x3="5.54277"
                           xFract="0.43016477"
                           y3="11.80974"
                           yFract="0.91653344"
                           z3="5.46745"
                           zFract="0.42431931"/>
                     <atom elementType="Cu"
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                           x3="7.59054"
                           xFract="0.58908865"
                           y3="9.36527"
                           yFract="0.72682236"
                           z3="4.95112"
                           zFract="0.38424784"/>
                     <atom elementType="Cu"
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                           x3="5.57378"
                           xFract="0.4325714"
                           y3="9.44623"
                           yFract="0.73310553"
                           z3="7.38084"
                           zFract="0.57281419"/>
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                           xFract="0.61488641"
                           y3="11.27303"
                           yFract="0.87488031"
                           z3="3.11119"
                           zFract="0.24145406"/>
                     <atom elementType="Cu"
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                           x3="5.38244"
                           xFract="0.41772183"
                           y3="11.88425"
                           yFract="0.92231603"
                           z3="1.07213"
                           zFract="0.08320615"/>
                     <atom elementType="Cu"
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                           x3="11.69247"
                           xFract="0.90743232"
                           y3="3.7110"
                           yFract="0.28800427"
                           z3="3.18784"
                           zFract="0.24740273"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.74143"
                           xFract="0.60079896"
                           y3="9.4343"
                           yFract="0.73217966"
                           z3="1.0423"
                           zFract="0.0808911"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.74405"
                           xFract="0.60100229"
                           y3="7.52577"
                           yFract="0.58406196"
                           z3="11.45786"
                           zFract="0.88922465"/>
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                           x3="5.04565"
                           xFract="0.39158415"
                           y3="7.78851"
                           yFract="0.60445276"
                           z3="9.72986"
                           zFract="0.75511756"/>
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                           id="a19"
                           x3="7.57046"
                           xFract="0.58753027"
                           y3="5.51171"
                           yFract="0.42775426"
                           z3="9.05196"
                           zFract="0.70250692"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.78277"
                           xFract="0.44879075"
                           y3="5.29954"
                           yFract="0.41128811"
                           z3="11.20852"
                           zFract="0.8698738"/>
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                           x3="7.48597"
                           xFract="0.58097315"
                           y3="7.43428"
                           yFract="0.57696158"
                           z3="7.30483"
                           zFract="0.56691519"/>
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                           id="a22"
                           x3="7.35117"
                           xFract="0.57051156"
                           y3="5.38102"
                           yFract="0.41761163"
                           z3="5.22511"
                           zFract="0.40551173"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51504"
                           xFract="0.42801269"
                           y3="5.3171"
                           yFract="0.41265091"
                           z3="7.17866"
                           zFract="0.55712335"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.76598"
                           xFract="0.60270424"
                           y3="7.08811"
                           yFract="0.55009593"
                           z3="2.46417"
                           zFract="0.19123996"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.47304"
                           xFract="0.42475314"
                           y3="7.4765"
                           yFract="0.5802382"
                           z3="1.10959"
                           zFract="0.08611336"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.7286"
                           xFract="0.59980324"
                           y3="4.99983"
                           yFract="0.38802814"
                           z3="0.56621"
                           zFract="0.04394258"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41724"
                           xFract="0.4204226"
                           y3="5.24636"
                           yFract="0.4071609"
                           z3="3.03504"
                           zFract="0.23554419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.21299"
                           xFract="0.55978765"
                           y3="2.64772"
                           yFract="0.20548496"
                           z3="12.08256"
                           zFract="0.93770653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.48891"
                           xFract="0.42598479"
                           y3="3.22513"
                           yFract="0.25029675"
                           z3="9.64922"
                           zFract="0.74885923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08025"
                           xFract="0.47187766"
                           y3="8.94286"
                           yFract="0.69403986"
                           z3="3.01305"
                           zFract="0.23383759"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.34645"
                           xFract="0.72536178"
                           y3="0.5358"
                           yFract="0.04158251"
                           z3="7.71364"
                           zFract="0.59864222"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.02283"
                           xFract="0.93307099"
                           y3="0.55175"
                           yFract="0.04282036"
                           z3="5.5717"
                           zFract="0.43240998"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.47189"
                           xFract="0.73509696"
                           y3="2.69481"
                           yFract="0.20913953"
                           z3="5.82396"
                           zFract="0.45198744"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.67235"
                           xFract="0.90587084"
                           y3="11.73319"
                           yFract="0.91059253"
                           z3="11.91369"
                           zFract="0.92460082"/>
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                           x3="10.21903"
                           xFract="0.7930812"
                           y3="11.97708"
                           yFract="0.92952041"
                           z3="9.30935"
                           zFract="0.72248251"/>
                     <atom elementType="Cu"
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                           xFract="0.90029003"
                           y3="9.58416"
                           yFract="0.74381004"
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                           xFract="0.90846063"
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                           yFract="0.90452046"
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                           zFract="0.57787348"/>
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                           xFract="0.94188341"
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                           yFract="0.91431385"
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                           xFract="0.74028662"
                           y3="11.52519"
                           yFract="0.89445001"
                           z3="1.10867"
                           zFract="0.08604196"/>
                     <atom elementType="Cu"
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                           x3="12.33574"
                           xFract="0.95735539"
                           y3="9.84679"
                           yFract="0.7641923"
                           z3="1.02275"
                           zFract="0.07937385"/>
                     <atom elementType="Cu"
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                           x3="9.96237"
                           xFract="0.77316226"
                           y3="9.41539"
                           yFract="0.73071209"
                           z3="2.93563"
                           zFract="0.22782915"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.16078"
                           xFract="0.94377705"
                           y3="7.34516"
                           yFract="0.57004513"
                           z3="11.72292"
                           zFract="0.90979549"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.35076"
                           xFract="0.72569627"
                           y3="7.42564"
                           yFract="0.57629104"
                           z3="9.51272"
                           zFract="0.7382657"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.56226"
                           xFract="0.89732695"
                           y3="5.34756"
                           yFract="0.41501486"
                           z3="9.73692"
                           zFract="0.75566548"/>
                     <atom elementType="Cu"
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                           x3="9.17074"
                           xFract="0.71172523"
                           y3="5.52224"
                           yFract="0.42857147"
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                           zFract="0.88373929"/>
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                           x3="1.24552"
                           xFract="0.09666265"
                           y3="0.86467"
                           yFract="0.06710554"
                           z3="3.24724"
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                     <atom elementType="Cu"
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                           y3="3.6312"
                           yFract="0.28181114"
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                     <atom elementType="Cu"
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                           y3="1.58615"
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                           z3="0.84656"
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                     <atom elementType="Cu"
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                           yFract="0.09129526"
                           z3="2.8767"
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                     <atom elementType="Cu"
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                           z3="11.77093"
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                           z3="9.35756"
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                           y3="9.96716"
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                     <atom elementType="Cu"
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                           y3="10.47546"
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                           z3="11.82882"
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                           y3="11.75964"
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                           z3="7.69218"
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                     <atom elementType="Cu"
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                           y3="11.8106"
                           yFract="0.91660019"
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                     <atom elementType="Cu"
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                           xFract="0.58941615"
                           y3="9.35923"
                           yFract="0.72635361"
                           z3="4.9476"
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                           y3="9.45106"
                           yFract="0.73348038"
                           z3="7.37683"
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                           y3="11.27499"
                           yFract="0.87503242"
                           z3="3.1050"
                           zFract="0.24097367"/>
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                           xFract="0.41773348"
                           y3="11.88171"
                           yFract="0.92211891"
                           z3="1.07815"
                           zFract="0.08367335"/>
                     <atom elementType="Cu"
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                           xFract="0.90737101"
                           y3="3.71288"
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                           y3="5.3011"
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                           y3="7.47465"
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                           y3="5.00201"
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                           xFract="0.42026816"
                           y3="5.24664"
                           yFract="0.40718263"
                           z3="3.03831"
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                           xFract="0.56005229"
                           y3="2.64618"
                           yFract="0.20536544"
                           z3="12.08162"
                           zFract="0.93763358"/>
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                           xFract="0.4256014"
                           y3="3.2224"
                           yFract="0.25008488"
                           z3="9.64573"
                           zFract="0.74858838"/>
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                           xFract="0.47207478"
                           y3="8.94574"
                           yFract="0.69426337"
                           z3="3.01196"
                           zFract="0.23375299"/>
                     <atom elementType="Cu"
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                           xFract="0.72522519"
                           y3="0.53779"
                           yFract="0.04173695"
                           z3="7.71004"
                           zFract="0.59836283"/>
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                           xFract="0.93272951"
                           y3="0.55471"
                           yFract="0.04305008"
                           z3="5.57552"
                           zFract="0.43270644"/>
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                           xFract="0.7351831"
                           y3="2.69282"
                           yFract="0.20898509"
                           z3="5.82019"
                           zFract="0.45169485"/>
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                           xFract="0.90591896"
                           y3="11.73764"
                           yFract="0.91093789"
                           z3="11.91358"
                           zFract="0.92459229"/>
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                           y3="11.97435"
                           yFract="0.92930854"
                           z3="9.31369"
                           zFract="0.72281933"/>
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                           y3="7.79689"
                           yFract="0.60510311"
                           z3="9.71703"
                           zFract="0.75412185"/>
                     <atom elementType="Cu"
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                           xFract="0.58800136"
                           y3="5.5155"
                           yFract="0.42804839"
                           z3="9.05097"
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                     <atom elementType="Cu"
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                           xFract="0.44984079"
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                           yFract="0.41154189"
                           z3="11.20428"
                           zFract="0.86954474"/>
                     <atom elementType="Cu"
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                           xFract="0.5814031"
                           y3="7.43478"
                           yFract="0.57700038"
                           z3="7.29649"
                           zFract="0.56626794"/>
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                           xFract="0.57037729"
                           y3="5.37777"
                           yFract="0.4173594"
                           z3="5.2272"
                           zFract="0.40567393"/>
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                           xFract="0.42812134"
                           y3="5.32743"
                           yFract="0.4134526"
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                           xFract="0.60267242"
                           y3="7.07764"
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                           z3="2.46631"
                           zFract="0.19140604"/>
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                           xFract="0.42557424"
                           y3="7.47309"
                           yFract="0.57997356"
                           z3="1.10396"
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                     <atom elementType="Cu"
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                           xFract="0.59945401"
                           y3="5.00417"
                           yFract="0.38836496"
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                           zFract="0.04327592"/>
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                           xFract="0.42011062"
                           y3="5.24691"
                           yFract="0.40720359"
                           z3="3.04161"
                           zFract="0.23605408"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.56031771"
                           y3="2.64468"
                           yFract="0.20524903"
                           z3="12.08065"
                           zFract="0.9375583"/>
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                           xFract="0.4252219"
                           y3="3.21965"
                           yFract="0.24987145"
                           z3="9.64214"
                           zFract="0.74830977"/>
                     <atom elementType="Cu"
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                           xFract="0.47226337"
                           y3="8.9487"
                           yFract="0.69449309"
                           z3="3.01087"
                           zFract="0.2336684"/>
                     <atom elementType="Cu"
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                           xFract="0.72510179"
                           y3="0.53999"
                           yFract="0.04190769"
                           z3="7.7062"
                           zFract="0.59806482"/>
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                           xFract="0.93237562"
                           y3="0.5578"
                           yFract="0.04328989"
                           z3="5.57933"
                           zFract="0.43300213"/>
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                           xFract="0.73527313"
                           y3="2.69092"
                           yFract="0.20883764"
                           z3="5.81626"
                           zFract="0.45138985"/>
                     <atom elementType="Cu"
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                           xFract="0.90595776"
                           y3="11.74193"
                           yFract="0.91127083"
                           z3="11.91335"
                           zFract="0.92457444"/>
                     <atom elementType="Cu"
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                           xFract="0.79321236"
                           y3="11.97148"
                           yFract="0.9290858"
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                           zFract="0.72317167"/>
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                           xFract="0.89985543"
                           y3="9.58146"
                           yFract="0.7436005"
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                           xFract="0.75338147"
                           y3="9.35551"
                           yFract="0.72606491"
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                           zFract="0.93554592"/>
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                           xFract="0.90822315"
                           y3="11.65869"
                           yFract="0.90481071"
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                           xFract="0.75583699"
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                           yFract="0.94191523"
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                           xFract="0.91182728"
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                           yFract="0.77904885"
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                           zFract="0.41358299"/>
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                           xFract="0.74347399"
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                           xFract="0.94235371"
                           y3="11.78851"
                           yFract="0.91488582"
                           z3="3.44422"
                           zFract="0.26729994"/>
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                           xFract="0.74013762"
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                           yFract="0.89446631"
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                           yFract="0.73018203"
                           z3="2.93699"
                           zFract="0.2279347"/>
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                           xFract="0.94415578"
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                           xFract="0.89715621"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a95" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
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                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
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                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
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                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.23658"
                           xFract="0.09596883"
                           y3="0.86807"
                           yFract="0.06736941"
                           z3="3.26242"
                           zFract="0.25319076"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.93204"
                           xFract="0.7708084"
                           y3="3.62522"
                           yFract="0.28134704"
                           z3="0.70453"
                           zFract="0.05467735"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83313"
                           xFract="0.9183487"
                           y3="1.58236"
                           yFract="0.12280422"
                           z3="0.85389"
                           zFract="0.06626892"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.52748"
                           xFract="0.7394112"
                           y3="1.17392"
                           yFract="0.0911059"
                           z3="2.8793"
                           zFract="0.22345748"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.84309"
                           xFract="0.53108035"
                           y3="12.38565"
                           yFract="0.96122882"
                           z3="11.76864"
                           zFract="0.91334374"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26251"
                           xFract="0.40841428"
                           y3="11.9286"
                           yFract="0.92575796"
                           z3="9.35512"
                           zFract="0.72603464"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.55578"
                           xFract="0.58639098"
                           y3="9.96151"
                           yFract="0.77309552"
                           z3="9.54239"
                           zFract="0.74056834"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16767"
                           xFract="0.40105391"
                           y3="10.47173"
                           yFract="0.81269281"
                           z3="11.83881"
                           zFract="0.91878952"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.3392"
                           xFract="0.56958259"
                           y3="11.74786"
                           yFract="0.91173104"
                           z3="7.69433"
                           zFract="0.59714361"/>
                     <atom elementType="Cu"
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                           x3="5.5477"
                           xFract="0.43054738"
                           y3="11.81245"
                           yFract="0.91674376"
                           z3="5.47145"
                           zFract="0.42462975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.60328"
                           xFract="0.59007738"
                           y3="9.3473"
                           yFract="0.72542774"
                           z3="4.94079"
                           zFract="0.38344614"/>
                     <atom elementType="Cu"
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                           x3="5.55182"
                           xFract="0.43086712"
                           y3="9.46094"
                           yFract="0.73424715"
                           z3="7.36882"
                           zFract="0.57188134"/>
                     <atom elementType="Cu"
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                           x3="7.92338"
                           xFract="0.61491978"
                           y3="11.27902"
                           yFract="0.87534518"
                           z3="3.09254"
                           zFract="0.24000667"/>
                     <atom elementType="Cu"
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                           x3="5.38284"
                           xFract="0.41775288"
                           y3="11.87682"
                           yFract="0.92173941"
                           z3="1.09003"
                           zFract="0.08459534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.69006"
                           xFract="0.90724529"
                           y3="3.71613"
                           yFract="0.28840241"
                           z3="3.17193"
                           zFract="0.24616799"/>
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                           xFract="0.600934"
                           y3="9.42664"
                           yFract="0.73158518"
                           z3="1.03644"
                           zFract="0.08043631"/>
                     <atom elementType="Cu"
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                           x3="7.75726"
                           xFract="0.6020275"
                           y3="7.53051"
                           yFract="0.58442982"
                           z3="11.46775"
                           zFract="0.88999219"/>
                     <atom elementType="Cu"
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                           x3="5.05203"
                           xFract="0.39207929"
                           y3="7.80096"
                           yFract="0.60541898"
                           z3="9.71062"
                           zFract="0.75362438"/>
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                           id="a19"
                           x3="7.57947"
                           xFract="0.58822952"
                           y3="5.51735"
                           yFract="0.42819197"
                           z3="9.05064"
                           zFract="0.70240448"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.80311"
                           xFract="0.4503693"
                           y3="5.30467"
                           yFract="0.41168624"
                           z3="11.20212"
                           zFract="0.86937711"/>
                     <atom elementType="Cu"
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                           x3="7.49428"
                           xFract="0.58161808"
                           y3="7.43518"
                           yFract="0.57703143"
                           z3="7.29243"
                           zFract="0.56595285"/>
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                           id="a22"
                           x3="7.34868"
                           xFract="0.57031831"
                           y3="5.37603"
                           yFract="0.41722437"
                           z3="5.2282"
                           zFract="0.40575154"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51716"
                           xFract="0.42817722"
                           y3="5.33266"
                           yFract="0.4138585"
                           z3="7.1813"
                           zFract="0.55732824"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.76532"
                           xFract="0.60265302"
                           y3="7.07242"
                           yFract="0.54887825"
                           z3="2.46756"
                           zFract="0.19150305"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.48862"
                           xFract="0.42596228"
                           y3="7.47185"
                           yFract="0.57987732"
                           z3="1.10095"
                           zFract="0.08544282"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.72188"
                           xFract="0.59928172"
                           y3="5.00632"
                           yFract="0.38853181"
                           z3="0.55333"
                           zFract="0.04294298"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41115"
                           xFract="0.41994997"
                           y3="5.24716"
                           yFract="0.40722299"
                           z3="3.04495"
                           zFract="0.23631329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.22327"
                           xFract="0.56058546"
                           y3="2.64322"
                           yFract="0.20513572"
                           z3="12.07965"
                           zFract="0.93748069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.47423"
                           xFract="0.4248455"
                           y3="3.21688"
                           yFract="0.24965648"
                           z3="9.63844"
                           zFract="0.74802261"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08755"
                           xFract="0.4724442"
                           y3="8.95175"
                           yFract="0.69472979"
                           z3="3.00978"
                           zFract="0.23358381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.34172"
                           xFract="0.72499469"
                           y3="0.54241"
                           yFract="0.0420955"
                           z3="7.70214"
                           zFract="0.59774973"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.00917"
                           xFract="0.93201086"
                           y3="0.56102"
                           yFract="0.04353979"
                           z3="5.58313"
                           zFract="0.43329704"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.47534"
                           xFract="0.73536471"
                           y3="2.68913"
                           yFract="0.20869872"
                           z3="5.81217"
                           zFract="0.45107244"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.67385"
                           xFract="0.90598726"
                           y3="11.74604"
                           yFract="0.9115898"
                           z3="11.91301"
                           zFract="0.92454805"/>
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                           x3="10.22143"
                           xFract="0.79326746"
                           y3="11.96848"
                           yFract="0.92885298"
                           z3="9.32296"
                           zFract="0.72353876"/>
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                           x3="11.59211"
                           xFract="0.89964356"
                           y3="9.58013"
                           yFract="0.74349728"
                           z3="9.74163"
                           zFract="0.75603101"/>
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                           y3="9.35423"
                           yFract="0.72596557"
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                           y3="11.66043"
                           yFract="0.90494575"
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                           yFract="0.94155668"
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                           zFract="0.39615527"/>
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                           yFract="0.91516754"
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                           xFract="0.74006699"
                           y3="11.52564"
                           yFract="0.89448493"
                           z3="1.10783"
                           zFract="0.08597677"/>
                     <atom elementType="Cu"
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                           x3="12.34102"
                           xFract="0.95776516"
                           y3="9.83096"
                           yFract="0.76296376"
                           z3="1.03069"
                           zFract="0.07999006"/>
                     <atom elementType="Cu"
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                           x3="9.96211"
                           xFract="0.77314208"
                           y3="9.40509"
                           yFract="0.72991273"
                           z3="2.9378"
                           zFract="0.22799756"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.16785"
                           xFract="0.94432574"
                           y3="7.34475"
                           yFract="0.57001331"
                           z3="11.71763"
                           zFract="0.90938495"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.34498"
                           xFract="0.72524769"
                           y3="7.44295"
                           yFract="0.57763444"
                           z3="9.51602"
                           zFract="0.73852181"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.55903"
                           xFract="0.89707627"
                           y3="5.34163"
                           yFract="0.41455464"
                           z3="9.74467"
                           zFract="0.75626694"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.17812"
                           xFract="0.71229798"
                           y3="5.4990"
                           yFract="0.42676785"
                           z3="11.39282"
                           zFract="0.884177"/>
                     <atom elementType="Cu"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.23196"
                           xFract="0.09561028"
                           y3="0.86964"
                           yFract="0.06749125"
                           z3="3.27023"
                           zFract="0.25379688"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.9383"
                           xFract="0.77129423"
                           y3="3.62206"
                           yFract="0.2811018"
                           z3="0.70556"
                           zFract="0.05475729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83384"
                           xFract="0.9184038"
                           y3="1.58038"
                           yFract="0.12265055"
                           z3="0.85761"
                           zFract="0.06655762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.53359"
                           xFract="0.73988539"
                           y3="1.17268"
                           yFract="0.09100966"
                           z3="2.8807"
                           zFract="0.22356613"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.84373"
                           xFract="0.53113002"
                           y3="12.38634"
                           yFract="0.96128237"
                           z3="11.76801"
                           zFract="0.91329485"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26304"
                           xFract="0.40845541"
                           y3="11.93524"
                           yFract="0.92627328"
                           z3="9.35392"
                           zFract="0.72594151"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.5590"
                           xFract="0.58664088"
                           y3="9.95864"
                           yFract="0.77287278"
                           z3="9.5452"
                           zFract="0.74078642"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16834"
                           xFract="0.40110591"
                           y3="10.4695"
                           yFract="0.81251974"
                           z3="11.84396"
                           zFract="0.9191892"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.34238"
                           xFract="0.56982938"
                           y3="11.74216"
                           yFract="0.91128868"
                           z3="7.69549"
                           zFract="0.59723363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.54922"
                           xFract="0.43066534"
                           y3="11.81342"
                           yFract="0.91681904"
                           z3="5.47278"
                           zFract="0.42473297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.60757"
                           xFract="0.59041032"
                           y3="9.34143"
                           yFract="0.72497218"
                           z3="4.93751"
                           zFract="0.38319159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54452"
                           xFract="0.43030058"
                           y3="9.46599"
                           yFract="0.73463907"
                           z3="7.3648"
                           zFract="0.57156936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.92333"
                           xFract="0.6149159"
                           y3="11.28108"
                           yFract="0.87550506"
                           z3="3.08627"
                           zFract="0.23952006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.38294"
                           xFract="0.41776064"
                           y3="11.87449"
                           yFract="0.92155858"
                           z3="1.09587"
                           zFract="0.08504857"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.68923"
                           xFract="0.90718087"
                           y3="3.7175"
                           yFract="0.28850873"
                           z3="3.16659"
                           zFract="0.24575356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.74333"
                           xFract="0.60094641"
                           y3="9.42462"
                           yFract="0.73142842"
                           z3="1.03482"
                           zFract="0.08031059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.7615"
                           xFract="0.60235656"
                           y3="7.53214"
                           yFract="0.58455632"
                           z3="11.47121"
                           zFract="0.89026072"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.05447"
                           xFract="0.39226865"
                           y3="7.80494"
                           yFract="0.60572786"
                           z3="9.70423"
                           zFract="0.75312846"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.58236"
                           xFract="0.58845381"
                           y3="5.51919"
                           yFract="0.42833477"
                           z3="9.05042"
                           zFract="0.7023874"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.80993"
                           xFract="0.45089859"
                           y3="5.30664"
                           yFract="0.41183913"
                           z3="11.19995"
                           zFract="0.8692087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.49704"
                           xFract="0.58183227"
                           y3="7.43566"
                           yFract="0.57706868"
                           z3="7.28844"
                           zFract="0.56564319"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.34798"
                           xFract="0.57026399"
                           y3="5.37421"
                           yFract="0.41708312"
                           z3="5.22915"
                           zFract="0.40582526"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51788"
                           xFract="0.4282331"
                           y3="5.3379"
                           yFract="0.41426516"
                           z3="7.18215"
                           zFract="0.55739421"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.76505"
                           xFract="0.60263207"
                           y3="7.06721"
                           yFract="0.54847391"
                           z3="2.46894"
                           zFract="0.19161015"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.49343"
                           xFract="0.42633558"
                           y3="7.47092"
                           yFract="0.57980515"
                           z3="1.09781"
                           zFract="0.08519913"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.71968"
                           xFract="0.59911098"
                           y3="5.00845"
                           yFract="0.38869712"
                           z3="0.54904"
                           zFract="0.04261004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40904"
                           xFract="0.41978621"
                           y3="5.24741"
                           yFract="0.40724239"
                           z3="3.04831"
                           zFract="0.23657405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.22673"
                           xFract="0.56085398"
                           y3="2.6418"
                           yFract="0.20502552"
                           z3="12.07863"
                           zFract="0.93740153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.46944"
                           xFract="0.42447375"
                           y3="3.21407"
                           yFract="0.2494384"
                           z3="9.63466"
                           zFract="0.74772926"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08976"
                           xFract="0.47261571"
                           y3="8.95487"
                           yFract="0.69497193"
                           z3="3.0087"
                           zFract="0.23349999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.34053"
                           xFract="0.72490234"
                           y3="0.54503"
                           yFract="0.04229883"
                           z3="7.69784"
                           zFract="0.59741601"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.00434"
                           xFract="0.93163601"
                           y3="0.56436"
                           yFract="0.043799"
                           z3="5.58691"
                           zFract="0.4335904"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.47657"
                           xFract="0.73546016"
                           y3="2.68745"
                           yFract="0.20856833"
                           z3="5.80791"
                           zFract="0.45074182"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.67409"
                           xFract="0.90600588"
                           y3="11.74998"
                           yFract="0.91189557"
                           z3="11.91256"
                           zFract="0.92451312"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.22203"
                           xFract="0.79331402"
                           y3="11.96537"
                           yFract="0.92861162"
                           z3="9.32788"
                           zFract="0.72392059"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.58942"
                           xFract="0.89943479"
                           y3="9.57881"
                           yFract="0.74339483"
                           z3="9.74599"
                           zFract="0.75636938"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71092"
                           xFract="0.75364766"
                           y3="9.3532"
                           yFract="0.72588563"
                           z3="12.04865"
                           zFract="0.93507483"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.69944"
                           xFract="0.90797325"
                           y3="11.66209"
                           yFract="0.90507458"
                           z3="7.46481"
                           zFract="0.57933096"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.74012"
                           xFract="0.75591382"
                           y3="12.12748"
                           yFract="0.94119269"
                           z3="5.10192"
                           zFract="0.39595116"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.74322"
                           xFract="0.91137094"
                           y3="10.02803"
                           yFract="0.77825802"
                           z3="5.32557"
                           zFract="0.41330825"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.57547"
                           xFract="0.74313562"
                           y3="9.90352"
                           yFract="0.76859501"
                           z3="7.75334"
                           zFract="0.60172327"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.1481"
                           xFract="0.94279298"
                           y3="11.79572"
                           yFract="0.91544537"
                           z3="3.44771"
                           zFract="0.26757079"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.53505"
                           xFract="0.7399987"
                           y3="11.52598"
                           yFract="0.89451132"
                           z3="1.10752"
                           zFract="0.08595271"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.34239"
                           xFract="0.95787149"
                           y3="9.82577"
                           yFract="0.76256097"
                           z3="1.03364"
                           zFract="0.08021901"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.96183"
                           xFract="0.77312035"
                           y3="9.40158"
                           yFract="0.72964032"
                           z3="2.9387"
                           zFract="0.22806741"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.16988"
                           xFract="0.94448328"
                           y3="7.34451"
                           yFract="0.56999469"
                           z3="11.71568"
                           zFract="0.90923361"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.34339"
                           xFract="0.7251243"
                           y3="7.44862"
                           yFract="0.57807448"
                           z3="9.51727"
                           zFract="0.73861882"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.55804"
                           xFract="0.89699944"
                           y3="5.33962"
                           yFract="0.41439865"
                           z3="9.74717"
                           zFract="0.75646096"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.18082"
                           xFract="0.71250752"
                           y3="5.49126"
                           yFract="0.42616717"
                           z3="11.39468"
                           zFract="0.88432136"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.34561"
                           xFract="0.88051312"
                           y3="7.62078"
                           yFract="0.59143552"
                           z3="7.90917"
                           zFract="0.61381697"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.28906"
                           xFract="0.72090784"
                           y3="6.9678"
                           yFract="0.54075888"
                           z3="5.34964"
                           zFract="0.41517628"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.67341"
                           xFract="0.90595311"
                           y3="5.78125"
                           yFract="0.44867279"
                           z3="5.68644"
                           zFract="0.44131475"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.73754"
                           xFract="0.75571359"
                           y3="4.71328"
                           yFract="0.36578949"
                           z3="7.78742"
                           zFract="0.60436816"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.07114"
                           xFract="0.93682024"
                           y3="7.64273"
                           yFract="0.59313902"
                           z3="3.18973"
                           zFract="0.24754941"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.12984"
                           xFract="0.78615932"
                           y3="7.36352"
                           yFract="0.57147002"
                           z3="0.72067"
                           zFract="0.05592995"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.39788"
                           xFract="0.96217797"
                           y3="5.5272"
                           yFract="0.42895641"
                           z3="1.10666"
                           zFract="0.08588596"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.80098"
                           xFract="0.76063706"
                           y3="5.19789"
                           yFract="0.40339923"
                           z3="2.96643"
                           zFract="0.23021949"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.72026"
                           xFract="0.90958906"
                           y3="3.60926"
                           yFract="0.28010841"
                           z3="11.86363"
                           zFract="0.92071575"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.30503"
                           xFract="0.72214724"
                           y3="2.62959"
                           yFract="0.20407792"
                           z3="10.3108"
                           zFract="0.80020331"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.80299"
                           xFract="0.91600959"
                           y3="0.97496"
                           yFract="0.07566495"
                           z3="9.72088"
                           zFract="0.75442064"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.81981"
                           xFract="0.76209843"
                           y3="0.79421"
                           yFract="0.06163726"
                           z3="12.12383"
                           zFract="0.94090942"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.45103"
                           xFract="0.88869458"
                           y3="2.9219"
                           yFract="0.22676359"
                           z3="7.28447"
                           zFract="0.56533509"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.18053"
                           xFract="0.55726848"
                           y3="1.09131"
                           yFract="0.08469468"
                           z3="10.1035"
                           zFract="0.78411512"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.6084"
                           xFract="0.35764993"
                           y3="0.51448"
                           yFract="0.0399279"
                           z3="11.23157"
                           zFract="0.87166267"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="4.97414"
                           xFract="0.38603438"
                           y3="7.80066"
                           yFract="0.6053957"
                           z3="5.45018"
                           zFract="0.42297902"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.79703"
                           xFract="0.06185612"
                           y3="5.29436"
                           yFract="0.4108861"
                           z3="7.75404"
                           zFract="0.6017776"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.03618"
                           xFract="0.08041613"
                           y3="9.52442"
                           yFract="0.73917372"
                           z3="12.22469"
                           zFract="0.94873699"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.54913"
                           xFract="0.12022529"
                           y3="7.4341"
                           yFract="0.57694761"
                           z3="1.43209"
                           zFract="0.11114202"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="3.25084"
                           xFract="0.25229206"
                           y3="11.51312"
                           yFract="0.89351328"
                           z3="7.65131"
                           zFract="0.5938049"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="1.13578"
                           xFract="0.08814592"
                           y3="0.88671"
                           yFract="0.06881603"
                           z3="11.89961"
                           zFract="0.9235081"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="1.73132"
                           xFract="0.13436474"
                           y3="5.63565"
                           yFract="0.43737302"
                           z3="11.91317"
                           zFract="0.92456047"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="1.29571"
                           xFract="0.10055781"
                           y3="11.38522"
                           yFract="0.88358718"
                           z3="5.79266"
                           zFract="0.4495583"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="3.48059"
                           xFract="0.27012255"
                           y3="9.96452"
                           yFract="0.77332912"
                           z3="5.17914"
                           zFract="0.40194407"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="0.94207"
                           xFract="0.07311242"
                           y3="9.29974"
                           yFract="0.7217367"
                           z3="7.93821"
                           zFract="0.61607071"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="3.04035"
                           xFract="0.23595629"
                           y3="3.7782"
                           yFract="0.29321955"
                           z3="7.35015"
                           zFract="0.5704324"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="3.6221"
                           xFract="0.2811049"
                           y3="5.4646"
                           yFract="0.42409813"
                           z3="9.55545"
                           zFract="0.7415819"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="0.76036"
                           xFract="0.05901022"
                           y3="3.06076"
                           yFract="0.23754028"
                           z3="9.73276"
                           zFract="0.75534263"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="3.6583"
                           xFract="0.28391432"
                           y3="3.18117"
                           yFract="0.24688509"
                           z3="11.20833"
                           zFract="0.86985906"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="3.43795"
                           xFract="0.26681334"
                           y3="12.29689"
                           yFract="0.95434031"
                           z3="3.6708"
                           zFract="0.28488442"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="0.90894"
                           xFract="0.07054126"
                           y3="12.16573"
                           yFract="0.94416121"
                           z3="1.02296"
                           zFract="0.07939015"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="3.18673"
                           xFract="0.24731659"
                           y3="10.42595"
                           yFract="0.8091399"
                           z3="1.22871"
                           zFract="0.09535805"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="1.4844"
                           xFract="0.11520171"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="1.22726"
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                           y3="0.87116"
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                           xFract="0.91845425"
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                           yFract="0.12249301"
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                           y3="9.95575"
                           yFract="0.77264849"
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                           y3="10.46704"
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                           xFract="0.47277869"
                           y3="8.95806"
                           yFract="0.6952195"
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                           xFract="0.7248255"
                           y3="0.54787"
                           yFract="0.04251924"
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                     <atom elementType="Cu"
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                           xFract="0.93125185"
                           y3="0.5678"
                           yFract="0.04406597"
                           z3="5.59066"
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                           xFract="0.7355564"
                           y3="2.6859"
                           yFract="0.20844804"
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                     <atom elementType="Cu"
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                           xFract="0.90601442"
                           y3="11.75375"
                           yFract="0.91218816"
                           z3="11.91199"
                           zFract="0.92446889"/>
                     <atom elementType="Cu"
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                           xFract="0.7933536"
                           y3="11.96214"
                           yFract="0.92836094"
                           z3="9.33297"
                           zFract="0.72431562"/>
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                           xFract="0.8992299"
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                           yFract="0.74329239"
                           z3="9.75035"
                           zFract="0.75670776"/>
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                           xFract="0.75379667"
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                           yFract="0.7258251"
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                           xFract="0.90784597"
                           y3="11.6637"
                           yFract="0.90519953"
                           z3="7.46929"
                           zFract="0.57967864"/>
                     <atom elementType="Cu"
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                           xFract="0.75594875"
                           y3="12.12274"
                           yFract="0.94082483"
                           z3="5.09929"
                           zFract="0.39574705"/>
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                           xFract="0.91113501"
                           y3="10.02294"
                           yFract="0.77786299"
                           z3="5.32388"
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                     <atom elementType="Cu"
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                           xFract="0.742961"
                           y3="9.89963"
                           yFract="0.76829312"
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                           zFract="0.60170697"/>
                     <atom elementType="Cu"
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                           xFract="0.94300097"
                           y3="11.79926"
                           yFract="0.91572011"
                           z3="3.44934"
                           zFract="0.2676973"/>
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                           xFract="0.73993195"
                           y3="11.52641"
                           yFract="0.89454469"
                           z3="1.10718"
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                     <atom elementType="Cu"
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                           xFract="0.95796306"
                           y3="9.82063"
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                           z3="1.03673"
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                           xFract="0.77309008"
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                           yFract="0.72936559"
                           z3="2.93968"
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                           xFract="0.94462841"
                           y3="7.34423"
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                           z3="11.71365"
                           zFract="0.90907606"/>
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                           xFract="0.72501409"
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                           yFract="0.57850986"
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                           xFract="0.89692494"
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                           xFract="0.75552889"
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                           xFract="0.93676592"
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                           xFract="0.78545851"
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                           xFract="0.72231022"
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                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.22249"
                           xFract="0.09487533"
                           y3="0.87263"
                           yFract="0.0677233"
                           z3="3.28621"
                           zFract="0.25503706"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.95073"
                           xFract="0.7722589"
                           y3="3.61547"
                           yFract="0.28059036"
                           z3="0.70808"
                           zFract="0.05495286"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83509"
                           xFract="0.91850081"
                           y3="1.57627"
                           yFract="0.12233158"
                           z3="0.86513"
                           zFract="0.06714124"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.54569"
                           xFract="0.74082445"
                           y3="1.1702"
                           yFract="0.09081719"
                           z3="2.88369"
                           zFract="0.22379818"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.84578"
                           xFract="0.53128911"
                           y3="12.3879"
                           yFract="0.96140344"
                           z3="11.76778"
                           zFract="0.913277"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26403"
                           xFract="0.40853224"
                           y3="11.94833"
                           yFract="0.92728917"
                           z3="9.35154"
                           zFract="0.7257568"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.56516"
                           xFract="0.58711895"
                           y3="9.95282"
                           yFract="0.7724211"
                           z3="9.55088"
                           zFract="0.74122724"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16925"
                           xFract="0.40117653"
                           y3="10.46436"
                           yFract="0.81212083"
                           z3="11.85451"
                           zFract="0.92000796"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.34891"
                           xFract="0.57033616"
                           y3="11.73114"
                           yFract="0.91043343"
                           z3="7.69794"
                           zFract="0.59742377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.5521"
                           xFract="0.43088885"
                           y3="11.81545"
                           yFract="0.91697659"
                           z3="5.47547"
                           zFract="0.42494173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.61618"
                           xFract="0.59107852"
                           y3="9.32993"
                           yFract="0.72407969"
                           z3="4.93127"
                           zFract="0.38270731"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.53001"
                           xFract="0.42917449"
                           y3="9.47633"
                           yFract="0.73544154"
                           z3="7.35675"
                           zFract="0.57094461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.92293"
                           xFract="0.61488486"
                           y3="11.28525"
                           yFract="0.87582868"
                           z3="3.07369"
                           zFract="0.23854375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.38305"
                           xFract="0.41776918"
                           y3="11.87008"
                           yFract="0.92121633"
                           z3="1.10733"
                           zFract="0.08593796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.68747"
                           xFract="0.90704428"
                           y3="3.71973"
                           yFract="0.2886818"
                           z3="3.15582"
                           zFract="0.24491772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.74293"
                           xFract="0.60091537"
                           y3="9.42146"
                           yFract="0.73118317"
                           z3="1.03213"
                           zFract="0.08010182"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.76963"
                           xFract="0.60298751"
                           y3="7.53543"
                           yFract="0.58481166"
                           z3="11.47825"
                           zFract="0.89080708"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.05982"
                           xFract="0.39268386"
                           y3="7.81264"
                           yFract="0.60632544"
                           z3="9.69154"
                           zFract="0.75214361"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.58793"
                           xFract="0.58888609"
                           y3="5.5228"
                           yFract="0.42861493"
                           z3="9.05032"
                           zFract="0.70237964"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.82356"
                           xFract="0.45195639"
                           y3="5.31089"
                           yFract="0.41216896"
                           z3="11.19563"
                           zFract="0.86887343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.50254"
                           xFract="0.58225912"
                           y3="7.43689"
                           yFract="0.57716414"
                           z3="7.28064"
                           zFract="0.56503785"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.34682"
                           xFract="0.57017396"
                           y3="5.37035"
                           yFract="0.41678355"
                           z3="5.23092"
                           zFract="0.40596263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51927"
                           xFract="0.42834097"
                           y3="5.34838"
                           yFract="0.4150785"
                           z3="7.18391"
                           zFract="0.5575308"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.76443"
                           xFract="0.60258395"
                           y3="7.05683"
                           yFract="0.54766834"
                           z3="2.47203"
                           zFract="0.19184996"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.50243"
                           xFract="0.42703405"
                           y3="7.47005"
                           yFract="0.57973763"
                           z3="1.09115"
                           zFract="0.08468226"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.71532"
                           xFract="0.59877261"
                           y3="5.01266"
                           yFract="0.38902385"
                           z3="0.54049"
                           zFract="0.04194649"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40473"
                           xFract="0.41945172"
                           y3="5.24788"
                           yFract="0.40727887"
                           z3="3.0551"
                           zFract="0.23710101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.23369"
                           xFract="0.56139414"
                           y3="2.63909"
                           yFract="0.2048152"
                           z3="12.0765"
                           zFract="0.93723622"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.46001"
                           xFract="0.42374191"
                           y3="3.20837"
                           yFract="0.24899603"
                           z3="9.62689"
                           zFract="0.74712624"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09383"
                           xFract="0.47293158"
                           y3="8.96132"
                           yFract="0.69547251"
                           z3="3.00655"
                           zFract="0.23333313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.33876"
                           xFract="0.72476497"
                           y3="0.5509"
                           yFract="0.04275439"
                           z3="7.68858"
                           zFract="0.59669736"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.99434"
                           xFract="0.93085993"
                           y3="0.57133"
                           yFract="0.04433993"
                           z3="5.59435"
                           zFract="0.4341678"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.47908"
                           xFract="0.73565496"
                           y3="2.68448"
                           yFract="0.20833784"
                           z3="5.79886"
                           zFract="0.45003947"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.67417"
                           xFract="0.90601209"
                           y3="11.75733"
                           yFract="0.91246599"
                           z3="11.91132"
                           zFract="0.92441689"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.22295"
                           xFract="0.79338542"
                           y3="11.9588"
                           yFract="0.92810173"
                           z3="9.33825"
                           zFract="0.72472539"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.58421"
                           xFract="0.89903045"
                           y3="9.57617"
                           yFract="0.74318995"
                           z3="9.75471"
                           zFract="0.75704613"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71488"
                           xFract="0.75395499"
                           y3="9.35187"
                           yFract="0.72578241"
                           z3="12.04194"
                           zFract="0.93455408"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.69617"
                           xFract="0.90771947"
                           y3="11.66527"
                           yFract="0.90532138"
                           z3="7.47371"
                           zFract="0.58002167"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.74098"
                           xFract="0.75598057"
                           y3="12.11795"
                           yFract="0.94045309"
                           z3="5.09666"
                           zFract="0.39554294"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.73705"
                           xFract="0.9108921"
                           y3="10.01786"
                           yFract="0.77746874"
                           z3="5.32225"
                           zFract="0.41305059"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.57095"
                           xFract="0.74278483"
                           y3="9.89568"
                           yFract="0.76798657"
                           z3="7.75291"
                           zFract="0.6016899"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.15336"
                           xFract="0.9432012"
                           y3="11.80275"
                           yFract="0.91599096"
                           z3="3.45088"
                           zFract="0.26781681"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.53336"
                           xFract="0.73986754"
                           y3="11.52694"
                           yFract="0.89458583"
                           z3="1.10681"
                           zFract="0.0858976"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.34455"
                           xFract="0.95803912"
                           y3="9.81553"
                           yFract="0.76176626"
                           z3="1.03997"
                           zFract="0.08071027"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.96096"
                           xFract="0.77305283"
                           y3="9.39447"
                           yFract="0.72908853"
                           z3="2.94075"
                           zFract="0.22822651"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.17348"
                           xFract="0.94476267"
                           y3="7.34391"
                           yFract="0.56994812"
                           z3="11.71156"
                           zFract="0.90891386"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.34075"
                           xFract="0.72491941"
                           y3="7.45976"
                           yFract="0.57893904"
                           z3="9.52006"
                           zFract="0.73883535"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.55613"
                           xFract="0.89685121"
                           y3="5.33557"
                           yFract="0.41408434"
                           z3="9.75208"
                           zFract="0.75684202"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.18662"
                           xFract="0.71295765"
                           y3="5.4759"
                           yFract="0.4249751"
                           z3="11.39831"
                           zFract="0.88460307"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.36017"
                           xFract="0.88164309"
                           y3="7.61966"
                           yFract="0.5913486"
                           z3="7.90919"
                           zFract="0.61381852"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.29044"
                           xFract="0.72101494"
                           y3="6.96816"
                           yFract="0.54078681"
                           z3="5.3463"
                           zFract="0.41491707"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.67736"
                           xFract="0.90625966"
                           y3="5.77748"
                           yFract="0.4483802"
                           z3="5.67467"
                           zFract="0.4404013"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.73277"
                           xFract="0.7553434"
                           y3="4.71234"
                           yFract="0.36571654"
                           z3="7.78371"
                           zFract="0.60408024"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.06968"
                           xFract="0.93670694"
                           y3="7.63416"
                           yFract="0.59247392"
                           z3="3.18708"
                           zFract="0.24734375"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.11189"
                           xFract="0.78476625"
                           y3="7.36939"
                           yFract="0.57192558"
                           z3="0.71939"
                           zFract="0.05583061"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.41271"
                           xFract="0.9633289"
                           y3="5.52393"
                           yFract="0.42870263"
                           z3="1.11405"
                           zFract="0.08645949"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.79457"
                           xFract="0.76013959"
                           y3="5.2148"
                           yFract="0.40471159"
                           z3="2.97221"
                           zFract="0.23066806"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.72861"
                           xFract="0.91023708"
                           y3="3.60328"
                           yFract="0.27964431"
                           z3="11.85646"
                           zFract="0.9201593"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.30928"
                           xFract="0.72247708"
                           y3="2.62122"
                           yFract="0.20342834"
                           z3="10.3167"
                           zFract="0.8006612"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.80577"
                           xFract="0.91622534"
                           y3="0.97549"
                           yFract="0.07570609"
                           z3="9.71897"
                           zFract="0.75427241"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.8090"
                           xFract="0.76125948"
                           y3="0.79166"
                           yFract="0.06143936"
                           z3="12.12502"
                           zFract="0.94100178"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.44874"
                           xFract="0.88851686"
                           y3="2.91952"
                           yFract="0.22657888"
                           z3="7.29065"
                           zFract="0.5658147"/>
                     <atom elementType="Cu"
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                           x3="7.17724"
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                           yFract="0.72364431"
                           z3="4.92832"
                           zFract="0.38247837"/>
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                           xFract="0.42861416"
                           y3="9.48162"
                           yFract="0.73585209"
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                     <atom elementType="Cu"
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                           xFract="0.61485692"
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                           yFract="0.87599321"
                           z3="3.06737"
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                           xFract="0.41776918"
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                           yFract="0.92105723"
                           z3="1.11294"
                           zFract="0.08637334"/>
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                           xFract="0.90697288"
                           y3="3.72057"
                           yFract="0.28874699"
                           z3="3.15038"
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                     <atom elementType="Cu"
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                           xFract="0.60087269"
                           y3="9.42033"
                           yFract="0.73109548"
                           z3="1.03107"
                           zFract="0.08001955"/>
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                           xFract="0.60328786"
                           y3="7.53706"
                           yFract="0.58493816"
                           z3="11.48179"
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                     <atom elementType="Cu"
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                           xFract="0.39291047"
                           y3="7.81634"
                           yFract="0.60661259"
                           z3="9.68524"
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                     <atom elementType="Cu"
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                           xFract="0.58909408"
                           y3="5.52458"
                           yFract="0.42875307"
                           z3="9.05044"
                           zFract="0.70238895"/>
                     <atom elementType="Cu"
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                           xFract="0.45248103"
                           y3="5.31312"
                           yFract="0.41234203"
                           z3="11.19352"
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                     <atom elementType="Cu"
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                           xFract="0.58247099"
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                           yFract="0.57722079"
                           z3="7.27684"
                           zFract="0.56474293"/>
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                           xFract="0.57013826"
                           y3="5.3683"
                           yFract="0.41662445"
                           z3="5.23173"
                           zFract="0.40602549"/>
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                           xFract="0.42839064"
                           y3="5.35357"
                           yFract="0.41548128"
                           z3="7.18485"
                           zFract="0.55760375"/>
                     <atom elementType="Cu"
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                           xFract="0.60255601"
                           y3="7.05167"
                           yFract="0.54726788"
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                           zFract="0.19198345"/>
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                           xFract="0.42736001"
                           y3="7.47011"
                           yFract="0.57974228"
                           z3="1.08764"
                           zFract="0.08440985"/>
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                           xFract="0.59860575"
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                           yFract="0.3891845"
                           z3="0.53623"
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                           xFract="0.41928176"
                           y3="5.24811"
                           yFract="0.40729672"
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                           xFract="0.56166577"
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                           yFract="0.20471586"
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                           xFract="0.42338181"
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                           yFract="0.24877019"
                           z3="9.62293"
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                     <atom elementType="Cu"
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                           xFract="0.47307593"
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                           yFract="0.69573094"
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                           xFract="0.72471996"
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                           xFract="0.9304618"
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                           xFract="0.7357543"
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                           xFract="0.90600122"
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                           yFract="0.91273064"
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                           xFract="0.79340793"
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                           yFract="0.92783553"
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                           xFract="0.89883565"
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                           xFract="0.75600928"
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                           xFract="0.91064298"
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                           xFract="0.74260556"
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                           xFract="0.94339211"
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                           xFract="0.77300782"
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                           xFract="0.72483947"
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               <molecule id="calculation.position.168">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="1.21283"
                           xFract="0.09412563"
                           y3="0.87552"
                           yFract="0.06794759"
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                           yFract="0.12199476"
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                           y3="9.94688"
                           yFract="0.77196011"
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                           y3="10.45838"
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                           yFract="0.90961855"
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                           yFract="0.91713724"
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                           yFract="0.72321668"
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                           y3="9.48697"
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                           yFract="0.92090589"
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                           yFract="0.58506155"
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                           xFract="0.56193895"
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                           yFract="0.2046204"
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                           xFract="0.47321019"
                           y3="8.96804"
                           yFract="0.69599403"
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                           yFract="0.04326738"
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                           zFract="0.59591662"/>
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                           xFract="0.93005979"
                           y3="0.5786"
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                           xFract="0.73585364"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.20796"
                           xFract="0.09374768"
                           y3="0.87697"
                           yFract="0.06806012"
                           z3="3.3108"
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                           x3="9.96888"
                           xFract="0.77366749"
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                           z3="0.7127"
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                     <atom elementType="Cu"
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                           x3="11.83657"
                           xFract="0.91861567"
                           y3="1.56968"
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                           z3="0.87659"
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                     <atom elementType="Cu"
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                           y3="1.16658"
                           yFract="0.09053625"
                           z3="2.88854"
                           zFract="0.22417458"/>
                     <atom elementType="Cu"
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                           y3="12.39045"
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                           z3="11.76981"
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                     <atom elementType="Cu"
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                           xFract="0.40863391"
                           y3="11.9674"
                           yFract="0.92876916"
                           z3="9.34803"
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                     <atom elementType="Cu"
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                           y3="9.94386"
                           yFract="0.77172573"
                           z3="9.55954"
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                     <atom elementType="Cu"
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                           xFract="0.40121456"
                           y3="10.4551"
                           yFract="0.81140218"
                           z3="11.87074"
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                           xFract="0.57112932"
                           y3="11.7156"
                           yFract="0.9092274"
                           z3="7.70191"
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                           xFract="0.43120084"
                           y3="11.81856"
                           yFract="0.91721795"
                           z3="5.47961"
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                     <atom elementType="Cu"
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                           x3="7.62904"
                           xFract="0.59207657"
                           y3="9.31342"
                           yFract="0.72279838"
                           z3="4.92281"
                           zFract="0.38205075"/>
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                           xFract="0.42750436"
                           y3="9.49239"
                           yFract="0.73668793"
                           z3="7.34459"
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                           xFract="0.61477698"
                           y3="11.29166"
                           yFract="0.87632615"
                           z3="3.05472"
                           zFract="0.23707152"/>
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                           xFract="0.41775831"
                           y3="11.86425"
                           yFract="0.92076387"
                           z3="1.12387"
                           zFract="0.0872216"/>
                     <atom elementType="Cu"
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                           xFract="0.90682154"
                           y3="3.72171"
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                           z3="3.13939"
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                     <atom elementType="Cu"
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                           y3="9.41897"
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                           y3="7.5402"
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                     <atom elementType="Cu"
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                           z3="9.67281"
                           zFract="0.75069001"/>
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                           y3="5.52809"
                           yFract="0.42902548"
                           z3="9.05103"
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                     <atom elementType="Cu"
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                           xFract="0.4535171"
                           y3="5.31774"
                           yFract="0.41270058"
                           z3="11.18946"
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                           y3="7.4393"
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                           y3="5.36394"
                           yFract="0.41628608"
                           z3="5.23316"
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                     <atom elementType="Cu"
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                           y3="5.36373"
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                           xFract="0.60249315"
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                           yFract="0.5464724"
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                           y3="7.47119"
                           yFract="0.5798261"
                           z3="1.08026"
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                           xFract="0.59827591"
                           y3="5.01879"
                           yFract="0.38949959"
                           z3="0.52774"
                           zFract="0.04095699"/>
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                           x3="5.39809"
                           xFract="0.4189364"
                           y3="5.24859"
                           yFract="0.40733397"
                           z3="3.06537"
                           zFract="0.23789805"/>
                     <atom elementType="Cu"
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                           x3="7.24423"
                           xFract="0.56221213"
                           y3="2.63541"
                           yFract="0.2045296"
                           z3="12.0731"
                           zFract="0.93697236"/>
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                           xFract="0.42267635"
                           y3="3.19951"
                           yFract="0.24830842"
                           z3="9.6149"
                           zFract="0.74619572"/>
                     <atom elementType="Cu"
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                           x3="6.09903"
                           xFract="0.47333514"
                           y3="8.97148"
                           yFract="0.69626101"
                           z3="3.0034"
                           zFract="0.23308867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.33756"
                           xFract="0.72467184"
                           y3="0.56108"
                           yFract="0.04354445"
                           z3="7.67324"
                           zFract="0.59550685"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.9788"
                           xFract="0.9296539"
                           y3="0.58231"
                           yFract="0.04519207"
                           z3="5.60499"
                           zFract="0.43499355"/>
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                           id="a33"
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                           xFract="0.73595298"
                           y3="2.68111"
                           yFract="0.2080763"
                           z3="5.78393"
                           zFract="0.44888078"/>
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                           id="a34"
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                           xFract="0.90595078"
                           y3="11.76704"
                           yFract="0.91321957"
                           z3="11.90868"
                           zFract="0.924212"/>
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                           id="a35"
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                           xFract="0.79342655"
                           y3="11.94825"
                           yFract="0.92728296"
                           z3="9.35503"
                           zFract="0.72602766"/>
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                           xFract="0.89846391"
                           y3="9.57215"
                           yFract="0.74287796"
                           z3="9.76769"
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                           y3="9.35151"
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                           z3="12.03085"
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                           xFract="0.90735394"
                           y3="11.66981"
                           yFract="0.90567372"
                           z3="7.48667"
                           zFract="0.58102748"/>
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                           xFract="0.95818425"
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                     <atom elementType="Cu"
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                           xFract="0.25212985"
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                           xFract="0.58968701"
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                           yFract="0.41288296"
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                           y3="7.44024"
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                           xFract="0.57007462"
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                           yFract="0.41665239"
                           z3="7.1881"
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                           xFract="0.60245745"
                           y3="7.03634"
                           yFract="0.54607815"
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                           zFract="0.19243668"/>
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                           xFract="0.42824241"
                           y3="7.47218"
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                           z3="1.07641"
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                           xFract="0.59811371"
                           y3="5.02077"
                           yFract="0.38965325"
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                           zFract="0.04062948"/>
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                           xFract="0.41876256"
                           y3="5.24884"
                           yFract="0.40735337"
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                           xFract="0.56248686"
                           y3="2.63429"
                           yFract="0.20444268"
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                           xFract="0.42233021"
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                           yFract="0.24807172"
                           z3="9.61086"
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                           xFract="0.47344923"
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                           z3="3.00238"
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                           xFract="0.72466796"
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                           yFract="0.04383237"
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                           xFract="0.92924568"
                           y3="0.58606"
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                           z3="5.60835"
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                           xFract="0.73605232"
                           y3="2.68032"
                           yFract="0.20801499"
                           z3="5.77858"
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                           xFract="0.90591353"
                           y3="11.76995"
                           yFract="0.91344541"
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                           zFract="0.92412974"/>
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                           xFract="0.79342267"
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                           z3="9.36091"
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                           y3="9.35178"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a95" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
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                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
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                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
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                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
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                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.19825"
                           xFract="0.0929941"
                           y3="0.8800"
                           yFract="0.06829527"
                           z3="3.32737"
                           zFract="0.25823142"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.98049"
                           xFract="0.77456852"
                           y3="3.59778"
                           yFract="0.27921747"
                           z3="0.71611"
                           zFract="0.05557606"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83733"
                           xFract="0.91867465"
                           y3="1.56501"
                           yFract="0.12145771"
                           z3="0.88428"
                           zFract="0.06862744"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.57538"
                           xFract="0.74312864"
                           y3="1.16431"
                           yFract="0.09036008"
                           z3="2.89197"
                           zFract="0.22444078"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.8551"
                           xFract="0.53201242"
                           y3="12.39208"
                           yFract="0.96172784"
                           z3="11.77261"
                           zFract="0.91365185"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26611"
                           xFract="0.40869367"
                           y3="11.97968"
                           yFract="0.92972219"
                           z3="9.34573"
                           zFract="0.7253059"/>
                     <atom elementType="Cu"
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                           x3="7.57913"
                           xFract="0.58820314"
                           y3="9.93771"
                           yFract="0.77124844"
                           z3="9.56535"
                           zFract="0.74235023"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16967"
                           xFract="0.40120912"
                           y3="10.44803"
                           yFract="0.81085349"
                           z3="11.88166"
                           zFract="0.92211503"/>
                     <atom elementType="Cu"
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                           x3="7.36616"
                           xFract="0.5716749"
                           y3="11.70589"
                           yFract="0.90847382"
                           z3="7.70466"
                           zFract="0.5979453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.55868"
                           xFract="0.43139952"
                           y3="11.8206"
                           yFract="0.91737627"
                           z3="5.48249"
                           zFract="0.42548654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.63746"
                           xFract="0.59273003"
                           y3="9.30306"
                           yFract="0.72199435"
                           z3="4.91787"
                           zFract="0.38166736"/>
                     <atom elementType="Cu"
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                           x3="5.4944"
                           xFract="0.42641086"
                           y3="9.50342"
                           yFract="0.73754395"
                           z3="7.33642"
                           zFract="0.56936683"/>
                     <atom elementType="Cu"
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                           xFract="0.61466523"
                           y3="11.29599"
                           yFract="0.8766622"
                           z3="3.04206"
                           zFract="0.236089"/>
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                           x3="5.38258"
                           xFract="0.4177327"
                           y3="11.86095"
                           yFract="0.92050776"
                           z3="1.13438"
                           zFract="0.08803726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.68252"
                           xFract="0.90666012"
                           y3="3.72214"
                           yFract="0.28886883"
                           z3="3.12825"
                           zFract="0.24277806"/>
                     <atom elementType="Cu"
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                           xFract="0.60052112"
                           y3="9.41877"
                           yFract="0.73097441"
                           z3="1.02865"
                           zFract="0.07983174"/>
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                           id="a17"
                           x3="7.78718"
                           xFract="0.60434954"
                           y3="7.54311"
                           yFract="0.58540769"
                           z3="11.49544"
                           zFract="0.89214116"/>
                     <atom elementType="Cu"
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                           x3="5.07602"
                           xFract="0.39394111"
                           y3="7.83012"
                           yFract="0.60768204"
                           z3="9.66063"
                           zFract="0.74974474"/>
                     <atom elementType="Cu"
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                           x3="7.60065"
                           xFract="0.58987327"
                           y3="5.53151"
                           yFract="0.4292909"
                           z3="9.05206"
                           zFract="0.70251468"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.85665"
                           xFract="0.45452445"
                           y3="5.32243"
                           yFract="0.41306456"
                           z3="11.18571"
                           zFract="0.86810356"/>
                     <atom elementType="Cu"
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                           xFract="0.58329209"
                           y3="7.44124"
                           yFract="0.57750173"
                           z3="7.26217"
                           zFract="0.56360442"/>
                     <atom elementType="Cu"
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                           x3="7.34547"
                           xFract="0.57006919"
                           y3="5.35925"
                           yFract="0.4159221"
                           z3="5.2343"
                           zFract="0.40622495"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52177"
                           xFract="0.42853499"
                           y3="5.37348"
                           yFract="0.41702646"
                           z3="7.18937"
                           zFract="0.55795454"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.76232"
                           xFract="0.60242019"
                           y3="7.0313"
                           yFract="0.545687"
                           z3="2.48176"
                           zFract="0.19260509"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.52141"
                           xFract="0.42850706"
                           y3="7.47347"
                           yFract="0.58000305"
                           z3="1.07246"
                           zFract="0.08323176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.70476"
                           xFract="0.59795306"
                           y3="5.02272"
                           yFract="0.38980459"
                           z3="0.51931"
                           zFract="0.04030275"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3936"
                           xFract="0.41858794"
                           y3="5.2491"
                           yFract="0.40737355"
                           z3="3.07222"
                           zFract="0.23842967"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.25131"
                           xFract="0.56276159"
                           y3="2.63324"
                           yFract="0.20436119"
                           z3="12.07072"
                           zFract="0.93678765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.43744"
                           xFract="0.42199029"
                           y3="3.19336"
                           yFract="0.24783113"
                           z3="9.60684"
                           zFract="0.74557019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10185"
                           xFract="0.473554"
                           y3="8.97849"
                           yFract="0.69680504"
                           z3="3.00137"
                           zFract="0.23293112"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.3376"
                           xFract="0.72467494"
                           y3="0.56863"
                           yFract="0.04413039"
                           z3="7.66231"
                           zFract="0.59465859"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.96829"
                           xFract="0.92883823"
                           y3="0.58983"
                           yFract="0.04577568"
                           z3="5.61158"
                           zFract="0.43550499"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.48545"
                           xFract="0.73614933"
                           y3="2.67971"
                           yFract="0.20796765"
                           z3="5.77303"
                           zFract="0.44803485"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.67232"
                           xFract="0.90586851"
                           y3="11.77272"
                           yFract="0.91366038"
                           z3="11.9065"
                           zFract="0.92404282"/>
                     <atom elementType="Cu"
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                           x3="10.22325"
                           xFract="0.7934087"
                           y3="11.94086"
                           yFract="0.92670944"
                           z3="9.36692"
                           zFract="0.72695042"/>
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                           x3="11.57246"
                           xFract="0.89811855"
                           y3="9.56935"
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                           z3="9.77619"
                           zFract="0.75871315"/>
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                           y3="11.67283"
                           yFract="0.9059081"
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                           z3="7.7514"
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                           xFract="0.94407041"
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                           yFract="0.91727926"
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                           xFract="0.739554"
                           y3="11.53109"
                           yFract="0.8949079"
                           z3="1.10448"
                           zFract="0.08571678"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.34678"
                           xFract="0.95821219"
                           y3="9.7906"
                           yFract="0.75983149"
                           z3="1.05804"
                           zFract="0.08211265"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.95714"
                           xFract="0.77275637"
                           y3="9.37638"
                           yFract="0.72768459"
                           z3="2.94717"
                           zFract="0.22872475"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.18038"
                           xFract="0.94529817"
                           y3="7.34207"
                           yFract="0.56980532"
                           z3="11.70071"
                           zFract="0.90807181"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.33762"
                           xFract="0.7246765"
                           y3="7.48611"
                           yFract="0.58098402"
                           z3="9.52889"
                           zFract="0.73952063"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.55148"
                           xFract="0.89649033"
                           y3="5.32584"
                           yFract="0.41332921"
                           z3="9.76413"
                           zFract="0.7577772"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.20383"
                           xFract="0.71429329"
                           y3="5.43939"
                           yFract="0.42214163"
                           z3="11.40638"
                           zFract="0.88522937"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.3946"
                           xFract="0.88431515"
                           y3="7.61407"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.19344"
                           xFract="0.09262081"
                           y3="0.88161"
                           yFract="0.06842022"
                           z3="3.33564"
                           zFract="0.25887324"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.9861"
                           xFract="0.7750039"
                           y3="3.59412"
                           yFract="0.27893342"
                           z3="0.71786"
                           zFract="0.05571187"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83766"
                           xFract="0.91870027"
                           y3="1.56259"
                           yFract="0.1212699"
                           z3="0.88812"
                           zFract="0.06892545"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.58123"
                           xFract="0.74358265"
                           y3="1.16324"
                           yFract="0.09027704"
                           z3="2.89372"
                           zFract="0.22457659"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.8576"
                           xFract="0.53220644"
                           y3="12.39282"
                           yFract="0.96178527"
                           z3="11.77438"
                           zFract="0.91378921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26646"
                           xFract="0.40872083"
                           y3="11.98566"
                           yFract="0.93018629"
                           z3="9.34459"
                           zFract="0.72521743"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.5817"
                           xFract="0.58840259"
                           y3="9.93458"
                           yFract="0.77100553"
                           z3="9.56826"
                           zFract="0.74257607"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16955"
                           xFract="0.40119981"
                           y3="10.44427"
                           yFract="0.81056168"
                           z3="11.8871"
                           zFract="0.92253722"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.36973"
                           xFract="0.57195197"
                           y3="11.70122"
                           yFract="0.90811139"
                           z3="7.70603"
                           zFract="0.59805163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.55994"
                           xFract="0.4314973"
                           y3="11.82159"
                           yFract="0.9174531"
                           z3="5.48398"
                           zFract="0.42560218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.64159"
                           xFract="0.59305055"
                           y3="9.2981"
                           yFract="0.72160942"
                           z3="4.91564"
                           zFract="0.3814943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.48745"
                           xFract="0.42587148"
                           y3="9.50903"
                           yFract="0.73797933"
                           z3="7.33232"
                           zFract="0.56904864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.91922"
                           xFract="0.61459693"
                           y3="11.29817"
                           yFract="0.87683138"
                           z3="3.03575"
                           zFract="0.23559929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.38234"
                           xFract="0.41771407"
                           y3="11.8595"
                           yFract="0.92039523"
                           z3="1.13946"
                           zFract="0.08843151"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.68143"
                           xFract="0.90657553"
                           y3="3.72209"
                           yFract="0.28886495"
                           z3="3.12263"
                           zFract="0.2423419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.73618"
                           xFract="0.60039151"
                           y3="9.41908"
                           yFract="0.73099847"
                           z3="1.02846"
                           zFract="0.079817"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.79007"
                           xFract="0.60457382"
                           y3="7.54443"
                           yFract="0.58551013"
                           z3="11.4986"
                           zFract="0.89238641"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.07975"
                           xFract="0.39423059"
                           y3="7.83328"
                           yFract="0.60792728"
                           z3="9.65466"
                           zFract="0.74928142"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.60298"
                           xFract="0.59005409"
                           y3="5.53319"
                           yFract="0.42942128"
                           z3="9.05274"
                           zFract="0.70256745"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.86296"
                           xFract="0.45501416"
                           y3="5.32477"
                           yFract="0.41324617"
                           z3="11.18399"
                           zFract="0.86797007"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.51839"
                           xFract="0.58348921"
                           y3="7.44229"
                           yFract="0.57758322"
                           z3="7.25863"
                           zFract="0.56332969"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.34552"
                           xFract="0.57007307"
                           y3="5.35676"
                           yFract="0.41572885"
                           z3="5.23475"
                           zFract="0.40625987"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52201"
                           xFract="0.42855362"
                           y3="5.37815"
                           yFract="0.4173889"
                           z3="7.19075"
                           zFract="0.55806164"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.7618"
                           xFract="0.60237984"
                           y3="7.0263"
                           yFract="0.54529896"
                           z3="2.48403"
                           zFract="0.19278126"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.52463"
                           xFract="0.42875695"
                           y3="7.47503"
                           yFract="0.58012412"
                           z3="1.06843"
                           zFract="0.082919"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.70271"
                           xFract="0.59779397"
                           y3="5.02462"
                           yFract="0.38995205"
                           z3="0.51513"
                           zFract="0.03997835"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39135"
                           xFract="0.41841332"
                           y3="5.24937"
                           yFract="0.4073945"
                           z3="3.07562"
                           zFract="0.23869353"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.25486"
                           xFract="0.5630371"
                           y3="2.63226"
                           yFract="0.20428513"
                           z3="12.0695"
                           zFract="0.93669297"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.43313"
                           xFract="0.4216558"
                           y3="3.19021"
                           yFract="0.24758667"
                           z3="9.60284"
                           zFract="0.74525976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10306"
                           xFract="0.4736479"
                           y3="8.98205"
                           yFract="0.69708133"
                           z3="3.00038"
                           zFract="0.23285429"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.33781"
                           xFract="0.72469124"
                           y3="0.57259"
                           yFract="0.04443772"
                           z3="7.65672"
                           zFract="0.59422476"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.96304"
                           xFract="0.92843079"
                           y3="0.59361"
                           yFract="0.04606904"
                           z3="5.61469"
                           zFract="0.43574635"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.48668"
                           xFract="0.73624478"
                           y3="2.67929"
                           yFract="0.20793505"
                           z3="5.76729"
                           zFract="0.44758938"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.67168"
                           xFract="0.90581885"
                           y3="11.77536"
                           yFract="0.91386527"
                           z3="11.90533"
                           zFract="0.92395202"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.22295"
                           xFract="0.79338542"
                           y3="11.93708"
                           yFract="0.92641608"
                           z3="9.37305"
                           zFract="0.72742616"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.57039"
                           xFract="0.8979579"
                           y3="9.5679"
                           yFract="0.74254813"
                           z3="9.78037"
                           zFract="0.75903756"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.72903"
                           xFract="0.75505315"
                           y3="9.35282"
                           yFract="0.72585614"
                           z3="12.01889"
                           zFract="0.93276521"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.68732"
                           xFract="0.90703264"
                           y3="11.67436"
                           yFract="0.90602684"
                           z3="7.49935"
                           zFract="0.58201155"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.74238"
                           xFract="0.75608922"
                           y3="12.08849"
                           yFract="0.93816675"
                           z3="5.08062"
                           zFract="0.39429811"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.71634"
                           xFract="0.90928483"
                           y3="9.98821"
                           yFract="0.77516766"
                           z3="5.31402"
                           zFract="0.41241188"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.55694"
                           xFract="0.74169754"
                           y3="9.87125"
                           yFract="0.7660906"
                           z3="7.75098"
                           zFract="0.60154012"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.16645"
                           xFract="0.94421709"
                           y3="11.82248"
                           yFract="0.91752217"
                           z3="3.45835"
                           zFract="0.26839655"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.52853"
                           xFract="0.73949269"
                           y3="11.53223"
                           yFract="0.89499637"
                           z3="1.1039"
                           zFract="0.08567176"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.3467"
                           xFract="0.95820598"
                           y3="9.78573"
                           yFract="0.75945354"
                           z3="1.06199"
                           zFract="0.0824192"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.95611"
                           xFract="0.77267643"
                           y3="9.37276"
                           yFract="0.72740365"
                           z3="2.94864"
                           zFract="0.22883884"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.18148"
                           xFract="0.94538354"
                           y3="7.3417"
                           yFract="0.56977661"
                           z3="11.69858"
                           zFract="0.90790651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.3376"
                           xFract="0.72467494"
                           y3="7.49107"
                           yFract="0.58136895"
                           z3="9.53098"
                           zFract="0.73968283"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.55051"
                           xFract="0.89641505"
                           y3="5.32403"
                           yFract="0.41318874"
                           z3="9.76655"
                           zFract="0.75796501"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.20779"
                           xFract="0.71460062"
                           y3="5.43262"
                           yFract="0.42161622"
                           z3="11.40771"
                           zFract="0.88533259"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.40107"
                           xFract="0.88481727"
                           y3="7.61245"
                           yFract="0.59078904"
                           z3="7.90554"
                           zFract="0.61353525"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.29657"
                           xFract="0.72149068"
                           y3="6.97073"
                           yFract="0.54098627"
                           z3="5.33671"
                           zFract="0.41417281"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.68856"
                           xFract="0.90712887"
                           y3="5.76396"
                           yFract="0.44733094"
                           z3="5.63835"
                           zFract="0.43758257"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71776"
                           xFract="0.7541785"
                           y3="4.71174"
                           yFract="0.36566997"
                           z3="7.77258"
                           zFract="0.60321646"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.06409"
                           xFract="0.93627311"
                           y3="7.60834"
                           yFract="0.59047007"
                           z3="3.17845"
                           zFract="0.24667399"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.06208"
                           xFract="0.78090058"
                           y3="7.38309"
                           yFract="0.57298881"
                           z3="0.72058"
                           zFract="0.05592296"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.45756"
                           xFract="0.96680963"
                           y3="5.51176"
                           yFract="0.42775814"
                           z3="1.13182"
                           zFract="0.08783859"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.77463"
                           xFract="0.75859208"
                           y3="5.26555"
                           yFract="0.4086502"
                           z3="2.99061"
                           zFract="0.23209606"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.75642"
                           xFract="0.91239537"
                           y3="3.58538"
                           yFract="0.27825512"
                           z3="11.83483"
                           zFract="0.91848063"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.32315"
                           xFract="0.7235535"
                           y3="2.59789"
                           yFract="0.20161774"
                           z3="10.33192"
                           zFract="0.8018424"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.81606"
                           xFract="0.91702393"
                           y3="0.97671"
                           yFract="0.07580077"
                           z3="9.71114"
                           zFract="0.75366474"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.78184"
                           xFract="0.75915164"
                           y3="0.78891"
                           yFract="0.06122594"
                           z3="12.12425"
                           zFract="0.94094202"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.44531"
                           xFract="0.88825066"
                           y3="2.91438"
                           yFract="0.22617998"
                           z3="7.3125"
                           zFract="0.56751044"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.17024"
                           xFract="0.55646989"
                           y3="1.05898"
                           yFract="0.0821856"
                           z3="10.09045"
                           zFract="0.78310233"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.58758"
                           xFract="0.35603413"
                           y3="0.48031"
                           yFract="0.03727603"
                           z3="11.21929"
                           zFract="0.87070964"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="4.97832"
                           xFract="0.38635878"
                           y3="7.79195"
                           yFract="0.60471973"
                           z3="5.41687"
                           zFract="0.42039389"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.76988"
                           xFract="0.05974905"
                           y3="5.29358"
                           yFract="0.41082556"
                           z3="7.73812"
                           zFract="0.60054207"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.04916"
                           xFract="0.08142349"
                           y3="9.50119"
                           yFract="0.73737088"
                           z3="12.19537"
                           zFract="0.94646152"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.54445"
                           xFract="0.11986209"
                           y3="7.44492"
                           yFract="0.57778733"
                           z3="1.39637"
                           zFract="0.10836985"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="3.24768"
                           xFract="0.25204681"
                           y3="11.50311"
                           yFract="0.89273642"
                           z3="7.6349"
                           zFract="0.59253135"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="1.10055"
                           xFract="0.08541178"
                           y3="0.94372"
                           yFract="0.07324047"
                           z3="11.87361"
                           zFract="0.92149028"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="1.77586"
                           xFract="0.13782142"
                           y3="5.64839"
                           yFract="0.43836175"
                           z3="11.90504"
                           zFract="0.92392951"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="1.29939"
                           xFract="0.1008434"
                           y3="11.39634"
                           yFract="0.88445019"
                           z3="5.8037"
                           zFract="0.45041509"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="3.4934"
                           xFract="0.27111672"
                           y3="9.9523"
                           yFract="0.77238075"
                           z3="5.18771"
                           zFract="0.40260918"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="0.92514"
                           xFract="0.07179851"
                           y3="9.30068"
                           yFract="0.72180965"
                           z3="7.90981"
                           zFract="0.61386664"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="3.01645"
                           xFract="0.23410145"
                           y3="3.78508"
                           yFract="0.2937535"
                           z3="7.33971"
                           zFract="0.56962217"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="3.62392"
                           xFract="0.28124615"
                           y3="5.48408"
                           yFract="0.42560994"
                           z3="9.53796"
                           zFract="0.74022454"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="0.73402"
                           xFract="0.05696602"
                           y3="3.10341"
                           yFract="0.24085027"
                           z3="9.73804"
                           zFract="0.7557524"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="3.62027"
                           xFract="0.28096288"
                           y3="3.16372"
                           yFract="0.24553082"
                           z3="11.22738"
                           zFract="0.87133749"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="3.47439"
                           xFract="0.26964138"
                           y3="12.29837"
                           yFract="0.95445517"
                           z3="3.69023"
                           zFract="0.28639235"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="0.88396"
                           xFract="0.0686026"
                           y3="12.17701"
                           yFract="0.94503663"
                           z3="1.0665"
                           zFract="0.08276922"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="3.2095"
                           xFract="0.24908373"
                           y3="10.42091"
                           yFract="0.80874875"
                           z3="1.25145"
                           zFract="0.09712286"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="1.44962"
                           xFract="0.11250249"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           yFract="0.06855216"
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                           yFract="0.12107898"
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                           xFract="0.72471608"
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                           yFract="0.04475203"
                           z3="7.65109"
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                           xFract="0.92802645"
                           y3="0.59738"
                           yFract="0.04636163"
                           z3="5.61766"
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                           xFract="0.73633714"
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                           yFract="0.20791798"
                           z3="5.76136"
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                     <atom elementType="Cu"
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                           xFract="0.90576374"
                           y3="11.77789"
                           yFract="0.91406162"
                           z3="11.90412"
                           zFract="0.92385811"/>
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                           xFract="0.79335283"
                           y3="11.93325"
                           yFract="0.92611884"
                           z3="9.37928"
                           zFract="0.72790966"/>
                     <atom elementType="Cu"
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                           xFract="0.89780579"
                           y3="9.56641"
                           yFract="0.74243249"
                           z3="9.7845"
                           zFract="0.75935808"/>
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                           xFract="0.75525182"
                           y3="9.35356"
                           yFract="0.72591357"
                           z3="12.01477"
                           zFract="0.93244547"/>
                     <atom elementType="Cu"
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                           xFract="0.90694106"
                           y3="11.67593"
                           yFract="0.90614868"
                           z3="7.50355"
                           zFract="0.5823375"/>
                     <atom elementType="Cu"
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                           xFract="0.75609155"
                           y3="12.08351"
                           yFract="0.93778026"
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                           zFract="0.39408624"/>
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                           xFract="0.9089907"
                           y3="9.98348"
                           yFract="0.77480057"
                           z3="5.31295"
                           zFract="0.41232884"/>
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                           xFract="0.74151827"
                           y3="9.86716"
                           yFract="0.76577318"
                           z3="7.75049"
                           zFract="0.60150209"/>
                     <atom elementType="Cu"
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                           xFract="0.94435445"
                           y3="11.82555"
                           yFract="0.91776043"
                           z3="3.45929"
                           zFract="0.2684695"/>
                     <atom elementType="Cu"
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                           xFract="0.7394306"
                           y3="11.53347"
                           yFract="0.89509261"
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                           zFract="0.08562365"/>
                     <atom elementType="Cu"
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                           xFract="0.95818813"
                           y3="9.78091"
                           yFract="0.75907946"
                           z3="1.06605"
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                     <atom elementType="Cu"
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                           xFract="0.77259106"
                           y3="9.36916"
                           yFract="0.72712426"
                           z3="2.95017"
                           zFract="0.22895758"/>
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                           xFract="0.94546348"
                           y3="7.34134"
                           yFract="0.56974867"
                           z3="11.69649"
                           zFract="0.90774431"/>
                     <atom elementType="Cu"
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                           xFract="0.72468969"
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                           yFract="0.58174535"
                           z3="9.53318"
                           zFract="0.73985357"/>
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                           xFract="0.89633822"
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                           yFract="0.41305215"
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                     <atom elementType="Cu"
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                           xFract="0.71492269"
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                           yFract="0.42111021"
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                           xFract="0.88530698"
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                           yFract="0.59065013"
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                           xFract="0.72159157"
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                           xFract="0.75397517"
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                           xFract="0.78032007"
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                           xFract="0.96737695"
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                           xFract="0.75832977"
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                           xFract="0.9127772"
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                           yFract="0.27801842"
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                           xFract="0.72373976"
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                           xFract="0.91717293"
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                           xFract="0.75884819"
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                           xFract="0.8882429"
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                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O3O4OO0O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO3O4O1O4O4O4O4O4O4O1OO4/rB:;;;;;;s5;s6s7;;;;;;;;;;;;s19;;s22;;s24;;;;;s11s16s24s25;;;;;;;;s35;;;s7;s40;s13;;;;s17s19;;s17;s47;s21s22;;s19;;;;s15;;;;s59;s33s53;s28s59;;s12;;;;;;;s69;s65;;;;;s29;;;s14;;s25;;s64;;s18;;s33s53;;;s29;;;s86;;s26;;;;s90;s74s99;;s103;;s27;s74;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s105;s42s43s44s45;s16s55;;s38s39s40s41;s11s24s45s51;s1s93s94s95;s60;s19s53s59s89;s100;s58s59s60s61;s28s29s63s64;s85s92;s93;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s40s54;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s13s39;s31s32s33s62;s15s52;s89s90s91;s2s3s4s15;s9;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.18399"
                           xFract="0.09188741"
                           y3="0.88512"
                           yFract="0.06869263"
                           z3="3.3520"
                           zFract="0.26014291"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.99684"
                           xFract="0.77583742"
                           y3="3.5868"
                           yFract="0.27836533"
                           z3="0.72132"
                           zFract="0.05598039"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83821"
                           xFract="0.91874295"
                           y3="1.55761"
                           yFract="0.12088341"
                           z3="0.89579"
                           zFract="0.06952071"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.59284"
                           xFract="0.74448368"
                           y3="1.16124"
                           yFract="0.09012182"
                           z3="2.89728"
                           zFract="0.22485288"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.86313"
                           xFract="0.53263562"
                           y3="12.39404"
                           yFract="0.96187995"
                           z3="11.7786"
                           zFract="0.91411672"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26711"
                           xFract="0.40877127"
                           y3="11.99728"
                           yFract="0.9310881"
                           z3="9.34234"
                           zFract="0.72504281"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.58663"
                           xFract="0.5887852"
                           y3="9.9282"
                           yFract="0.77051039"
                           z3="9.57402"
                           zFract="0.74302309"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16922"
                           xFract="0.4011742"
                           y3="10.43632"
                           yFract="0.8099447"
                           z3="11.8979"
                           zFract="0.92337539"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.3769"
                           xFract="0.57250842"
                           y3="11.69223"
                           yFract="0.9074137"
                           z3="7.7087"
                           zFract="0.59825884"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.56245"
                           xFract="0.4316921"
                           y3="11.82343"
                           yFract="0.9175959"
                           z3="5.48707"
                           zFract="0.42584199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.64966"
                           xFract="0.59367685"
                           y3="9.28869"
                           yFract="0.72087912"
                           z3="4.91172"
                           zFract="0.38119007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.47381"
                           xFract="0.4248129"
                           y3="9.52038"
                           yFract="0.73886018"
                           z3="7.32406"
                           zFract="0.5684076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.91717"
                           xFract="0.61443783"
                           y3="11.30255"
                           yFract="0.87717131"
                           z3="3.0232"
                           zFract="0.23462531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.3817"
                           xFract="0.4176644"
                           y3="11.85698"
                           yFract="0.92019966"
                           z3="1.14926"
                           zFract="0.08919208"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.67916"
                           xFract="0.90639936"
                           y3="3.7215"
                           yFract="0.28881916"
                           z3="3.11133"
                           zFract="0.24146493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.73227"
                           xFract="0.60008807"
                           y3="9.42041"
                           yFract="0.73110168"
                           z3="1.02851"
                           zFract="0.07982088"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.79507"
                           xFract="0.60496187"
                           y3="7.54677"
                           yFract="0.58569173"
                           z3="11.5044"
                           zFract="0.89283653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.08766"
                           xFract="0.39484447"
                           y3="7.83923"
                           yFract="0.60838905"
                           z3="9.64301"
                           zFract="0.74837728"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.60742"
                           xFract="0.59039867"
                           y3="5.53646"
                           yFract="0.42967506"
                           z3="9.05442"
                           zFract="0.70269784"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.87514"
                           xFract="0.45595943"
                           y3="5.32933"
                           yFract="0.41360006"
                           z3="11.18092"
                           zFract="0.86773181"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.52331"
                           xFract="0.58387104"
                           y3="7.44454"
                           yFract="0.57775784"
                           z3="7.25172"
                           zFract="0.56279341"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.34599"
                           xFract="0.57010955"
                           y3="5.35151"
                           yFract="0.41532141"
                           z3="5.23536"
                           zFract="0.40630721"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52217"
                           xFract="0.42856604"
                           y3="5.38704"
                           yFract="0.41807883"
                           z3="7.19388"
                           zFract="0.55830455"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.76067"
                           xFract="0.60229214"
                           y3="7.01647"
                           yFract="0.54453607"
                           z3="2.48891"
                           zFract="0.19315999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.53056"
                           xFract="0.42921717"
                           y3="7.47889"
                           yFract="0.58042368"
                           z3="1.06015"
                           zFract="0.0822764"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.69868"
                           xFract="0.5974812"
                           y3="5.0283"
                           yFract="0.39023764"
                           z3="0.50683"
                           zFract="0.0393342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38687"
                           xFract="0.41806564"
                           y3="5.24997"
                           yFract="0.40744107"
                           z3="3.08237"
                           zFract="0.23921739"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.26199"
                           xFract="0.56359045"
                           y3="2.63051"
                           yFract="0.20414932"
                           z3="12.06702"
                           zFract="0.9365005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.42475"
                           xFract="0.42100544"
                           y3="3.18373"
                           yFract="0.24708376"
                           z3="9.59498"
                           zFract="0.74464976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10506"
                           xFract="0.47380312"
                           y3="8.98924"
                           yFract="0.69763933"
                           z3="2.99846"
                           zFract="0.23270528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.33852"
                           xFract="0.72474634"
                           y3="0.58077"
                           yFract="0.04507255"
                           z3="7.64545"
                           zFract="0.59335012"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.95265"
                           xFract="0.92762444"
                           y3="0.60113"
                           yFract="0.04665266"
                           z3="5.62049"
                           zFract="0.43619648"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.48902"
                           xFract="0.73642639"
                           y3="2.67906"
                           yFract="0.2079172"
                           z3="5.75524"
                           zFract="0.4466542"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.67022"
                           xFract="0.90570554"
                           y3="11.78033"
                           yFract="0.91425098"
                           z3="11.9029"
                           zFract="0.92376343"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.22198"
                           xFract="0.79331014"
                           y3="11.92939"
                           yFract="0.92581927"
                           z3="9.38561"
                           zFract="0.72840092"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.56658"
                           xFract="0.89766222"
                           y3="9.56487"
                           yFract="0.74231297"
                           z3="9.78855"
                           zFract="0.75967239"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.73418"
                           xFract="0.75545283"
                           y3="9.35444"
                           yFract="0.72598187"
                           z3="12.0106"
                           zFract="0.93212184"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.68508"
                           xFract="0.9068588"
                           y3="11.67755"
                           yFract="0.90627441"
                           z3="7.50776"
                           zFract="0.58266423"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.74237"
                           xFract="0.75608844"
                           y3="12.07851"
                           yFract="0.93739222"
                           z3="5.07516"
                           zFract="0.39387437"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.70867"
                           xFract="0.90868958"
                           y3="9.97883"
                           yFract="0.77443969"
                           z3="5.31198"
                           zFract="0.41225356"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.55236"
                           xFract="0.7413421"
                           y3="9.86311"
                           yFract="0.76545886"
                           z3="7.74994"
                           zFract="0.6014594"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.16987"
                           xFract="0.94448251"
                           y3="11.82854"
                           yFract="0.91799248"
                           z3="3.46013"
                           zFract="0.26853469"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.52693"
                           xFract="0.73936852"
                           y3="11.53481"
                           yFract="0.8951966"
                           z3="1.10262"
                           zFract="0.08557243"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.34606"
                           xFract="0.95815631"
                           y3="9.77614"
                           yFract="0.75870927"
                           z3="1.07019"
                           zFract="0.08305559"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.95383"
                           xFract="0.77249949"
                           y3="9.36559"
                           yFract="0.7268472"
                           z3="2.95174"
                           zFract="0.22907942"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.18347"
                           xFract="0.94553798"
                           y3="7.3410"
                           yFract="0.56972228"
                           z3="11.69447"
                           zFract="0.90758754"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.33817"
                           xFract="0.72471918"
                           y3="7.50065"
                           yFract="0.58211244"
                           z3="9.53548"
                           zFract="0.74003207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.54851"
                           xFract="0.89625984"
                           y3="5.32058"
                           yFract="0.41292099"
                           z3="9.77139"
                           zFract="0.75834063"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.21628"
                           xFract="0.71525951"
                           y3="5.41985"
                           yFract="0.42062516"
                           z3="11.41001"
                           zFract="0.88551109"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.41353"
                           xFract="0.88578427"
                           y3="7.60871"
                           yFract="0.59049879"
                           z3="7.90304"
                           zFract="0.61334123"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.29925"
                           xFract="0.72169867"
                           y3="6.97207"
                           yFract="0.54109026"
                           z3="5.33371"
                           zFract="0.41393998"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.69164"
                           xFract="0.90736791"
                           y3="5.75898"
                           yFract="0.44694445"
                           z3="5.62643"
                           zFract="0.43665748"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71247"
                           xFract="0.75376795"
                           y3="4.71223"
                           yFract="0.365708"
                           z3="7.7690"
                           zFract="0.60293862"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.06188"
                           xFract="0.93610159"
                           y3="7.59992"
                           yFract="0.58981661"
                           z3="3.17556"
                           zFract="0.24644971"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.04742"
                           xFract="0.77976284"
                           y3="7.38603"
                           yFract="0.57321698"
                           z3="0.72296"
                           zFract="0.05610767"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.47207"
                           xFract="0.96793573"
                           y3="5.50731"
                           yFract="0.42741278"
                           z3="1.1366"
                           zFract="0.08820956"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.76787"
                           xFract="0.75806745"
                           y3="5.28226"
                           yFract="0.40994704"
                           z3="2.99706"
                           zFract="0.23259663"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.76631"
                           xFract="0.91316292"
                           y3="3.57924"
                           yFract="0.27777861"
                           z3="11.82752"
                           zFract="0.91791332"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.32795"
                           xFract="0.72392602"
                           y3="2.59085"
                           yFract="0.20107138"
                           z3="10.33597"
                           zFract="0.80215671"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.81994"
                           xFract="0.91732505"
                           y3="0.97709"
                           yFract="0.07583026"
                           z3="9.70807"
                           zFract="0.75342648"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.77414"
                           xFract="0.75855406"
                           y3="0.78933"
                           yFract="0.06125853"
                           z3="12.1229"
                           zFract="0.94083725"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.44524"
                           xFract="0.88824523"
                           y3="2.91334"
                           yFract="0.22609927"
                           z3="7.32082"
                           zFract="0.56815615"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.16892"
                           xFract="0.55636745"
                           y3="1.05114"
                           yFract="0.08157715"
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                           xFract="0.42429448"
                           y3="9.52613"
                           yFract="0.73930643"
                           z3="7.31991"
                           zFract="0.56808552"/>
                     <atom elementType="Cu"
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                           x3="7.9160"
                           xFract="0.61434703"
                           y3="11.30475"
                           yFract="0.87734204"
                           z3="3.01697"
                           zFract="0.23414181"/>
                     <atom elementType="Cu"
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                           xFract="0.41763336"
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                           yFract="0.92011662"
                           z3="1.15397"
                           zFract="0.08955761"/>
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                           xFract="0.90630933"
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                           yFract="0.28877803"
                           z3="3.10566"
                           zFract="0.24102489"/>
                     <atom elementType="Cu"
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                           xFract="0.59991733"
                           y3="9.42141"
                           yFract="0.73117929"
                           z3="1.02872"
                           zFract="0.07983718"/>
                     <atom elementType="Cu"
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                           xFract="0.60512251"
                           y3="7.54775"
                           yFract="0.58576779"
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                           zFract="0.89303832"/>
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                           xFract="0.39516887"
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                           yFract="0.6086048"
                           z3="9.63733"
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                     <atom elementType="Cu"
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                           xFract="0.59056243"
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                           yFract="0.42979846"
                           z3="9.05542"
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                     <atom elementType="Cu"
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                           xFract="0.45641344"
                           y3="5.33154"
                           yFract="0.41377157"
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                     <atom elementType="Cu"
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                           xFract="0.58405575"
                           y3="7.44573"
                           yFract="0.57785019"
                           z3="7.24834"
                           zFract="0.5625311"/>
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                           xFract="0.57014369"
                           y3="5.34874"
                           yFract="0.41510644"
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                     <atom elementType="Cu"
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                           xFract="0.42855983"
                           y3="5.39123"
                           yFract="0.41840401"
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                           xFract="0.60224558"
                           y3="7.01165"
                           yFract="0.544162"
                           z3="2.49151"
                           zFract="0.19336177"/>
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                           xFract="0.42942827"
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                           yFract="0.5805983"
                           z3="1.05593"
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                           xFract="0.59732832"
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                           yFract="0.39037423"
                           z3="0.50273"
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                           xFract="0.41789413"
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                           yFract="0.40746745"
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                           xFract="0.56386829"
                           y3="2.62975"
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                           z3="12.06576"
                           zFract="0.93640271"/>
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                           xFract="0.47386521"
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                           yFract="0.69792027"
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                           xFract="0.72478049"
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                           yFract="0.04539696"
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                           zFract="0.59291473"/>
                     <atom elementType="Cu"
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                           xFract="0.92722786"
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                           zFract="0.4364037"/>
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                           xFract="0.73651176"
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                           yFract="0.2079335"
                           z3="5.74892"
                           zFract="0.44616371"/>
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                           y3="11.7827"
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                           xFract="0.89752795"
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                           yFract="0.74219035"
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                           xFract="0.9067874"
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                           yFract="0.90640324"
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               <molecule id="calculation.position.176">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.17488"
                           xFract="0.0911804"
                           y3="0.88914"
                           yFract="0.06900461"
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                     <atom elementType="Cu"
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                           x3="10.00686"
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                           yFract="0.27780422"
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                           xFract="0.9187771"
                           y3="1.55245"
                           yFract="0.12048295"
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                     <atom elementType="Cu"
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                           y3="12.00839"
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                           y3="9.92164"
                           yFract="0.77000128"
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                           y3="10.4279"
                           yFract="0.80929124"
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                           y3="11.68365"
                           yFract="0.90674782"
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                           yFract="0.91772085"
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                           zFract="0.42609421"/>
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                           y3="9.28001"
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                           xFract="0.42378382"
                           y3="9.53191"
                           yFract="0.73975501"
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                           y3="11.30695"
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                           y3="11.85497"
                           yFract="0.92004366"
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                           xFract="0.90621775"
                           y3="3.7203"
                           yFract="0.28872603"
                           z3="3.09998"
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                           z3="11.50936"
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                           y3="5.53959"
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                           yFract="0.41393688"
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                           xFract="0.56414535"
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                           yFract="0.20403679"
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                           y3="8.99649"
                           yFract="0.69820199"
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                           zFract="0.23256559"/>
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                           yFract="0.04572369"
                           z3="7.63429"
                           zFract="0.59248401"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.17048"
                           xFract="0.09083892"
                           y3="0.89138"
                           yFract="0.06917846"
                           z3="3.37577"
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                     <atom elementType="Cu"
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                           xFract="0.77698059"
                           y3="3.57601"
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                           z3="0.72613"
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                     <atom elementType="Cu"
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                           xFract="0.91879029"
                           y3="1.54982"
                           yFract="0.12027884"
                           z3="0.9072"
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                     <atom elementType="Cu"
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                           y3="1.15868"
                           yFract="0.08992315"
                           z3="2.90267"
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                     <atom elementType="Cu"
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                           y3="12.39499"
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                           z3="11.78634"
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                           y3="12.01374"
                           yFract="0.93236553"
                           z3="9.3390"
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                     <atom elementType="Cu"
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                           y3="9.9183"
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                           z3="9.58249"
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                     <atom elementType="Cu"
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                           y3="10.42354"
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                           z3="11.91365"
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                     <atom elementType="Cu"
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                           xFract="0.57334426"
                           y3="11.67949"
                           yFract="0.90642497"
                           z3="7.71229"
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                     <atom elementType="Cu"
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                           xFract="0.43199244"
                           y3="11.82573"
                           yFract="0.9177744"
                           z3="5.49202"
                           zFract="0.42622615"/>
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                           x3="7.66113"
                           xFract="0.59456701"
                           y3="9.27597"
                           yFract="0.71989195"
                           z3="4.90723"
                           zFract="0.38084161"/>
                     <atom elementType="Cu"
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                           xFract="0.42328092"
                           y3="9.53773"
                           yFract="0.74020669"
                           z3="7.31157"
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                           y3="11.30917"
                           yFract="0.87768507"
                           z3="3.00465"
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                           xFract="0.41756274"
                           y3="11.85414"
                           yFract="0.91997925"
                           z3="1.16304"
                           zFract="0.09026152"/>
                     <atom elementType="Cu"
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                           xFract="0.9061254"
                           y3="3.71949"
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                     <atom elementType="Cu"
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                           y3="5.54111"
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                           y3="5.33573"
                           yFract="0.41409675"
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                     <atom elementType="Cu"
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                           y3="7.44822"
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                           z3="7.24171"
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                           y3="5.34288"
                           yFract="0.41465165"
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                           yFract="0.580991"
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                           y3="5.03342"
                           yFract="0.390635"
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                           xFract="0.41755498"
                           y3="5.25105"
                           yFract="0.40752488"
                           z3="3.09224"
                           zFract="0.23998338"/>
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                           xFract="0.56442319"
                           y3="2.62845"
                           yFract="0.20398945"
                           z3="12.0632"
                           zFract="0.93620403"/>
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                           xFract="0.42008035"
                           y3="3.17354"
                           yFract="0.24629294"
                           z3="9.58373"
                           zFract="0.74377667"/>
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                           x3="6.10703"
                           xFract="0.47395601"
                           y3="9.00011"
                           yFract="0.69848293"
                           z3="2.9958"
                           zFract="0.23249884"/>
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                           id="a31"
                           x3="9.33988"
                           xFract="0.72485189"
                           y3="0.59337"
                           yFract="0.04605042"
                           z3="7.62883"
                           zFract="0.59206027"/>
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                           id="a32"
                           x3="11.93751"
                           xFract="0.92644945"
                           y3="0.61223"
                           yFract="0.04751411"
                           z3="5.62803"
                           zFract="0.43678165"/>
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                           x3="9.49216"
                           xFract="0.73667008"
                           y3="2.68035"
                           yFract="0.20801732"
                           z3="5.73571"
                           zFract="0.44513851"/>
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                           xFract="0.90552083"
                           y3="11.78728"
                           yFract="0.91479036"
                           z3="11.89927"
                           zFract="0.92348171"/>
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                           xFract="0.79312388"
                           y3="11.9177"
                           yFract="0.92491203"
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                           y3="9.55994"
                           yFract="0.74193037"
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                           y3="9.35768"
                           yFract="0.72623332"
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                           y3="11.68274"
                           yFract="0.90667719"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.89248963"
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                           xFract="0.08348554"
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                           xFract="0.59101954"
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                           yFract="0.43015002"
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                           y3="5.3377"
                           yFract="0.41424964"
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                           xFract="0.58458038"
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                           z3="7.23847"
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                           xFract="0.57031443"
                           y3="5.33978"
                           yFract="0.41441107"
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                           y3="5.40282"
                           yFract="0.41930349"
                           z3="7.20163"
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                           xFract="0.60209191"
                           y3="6.99765"
                           yFract="0.54307548"
                           z3="2.49994"
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                           xFract="0.42999791"
                           y3="7.48896"
                           yFract="0.5812052"
                           z3="1.04306"
                           zFract="0.08095008"/>
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                           xFract="0.59687974"
                           y3="5.03501"
                           yFract="0.3907584"
                           z3="0.4906"
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                           xFract="0.4173889"
                           y3="5.25147"
                           yFract="0.40755748"
                           z3="3.09545"
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                           xFract="0.56470103"
                           y3="2.62791"
                           yFract="0.20394754"
                           z3="12.06191"
                           zFract="0.93610392"/>
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                           xFract="0.41978621"
                           y3="3.17002"
                           yFract="0.24601976"
                           z3="9.58017"
                           zFract="0.74350038"/>
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                           xFract="0.4739855"
                           y3="9.00373"
                           yFract="0.69876387"
                           z3="2.99498"
                           zFract="0.2324352"/>
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                           xFract="0.72488526"
                           y3="0.59758"
                           yFract="0.04637715"
                           z3="7.62348"
                           zFract="0.59164506"/>
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                           xFract="0.92606917"
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                           yFract="0.04779505"
                           z3="5.63022"
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                           xFract="0.73674148"
                           y3="2.68125"
                           yFract="0.20808716"
                           z3="5.72881"
                           zFract="0.44460301"/>
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                           xFract="0.90545952"
                           y3="11.78954"
                           yFract="0.91496576"
                           z3="11.89812"
                           zFract="0.92339246"/>
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                           xFract="0.79304239"
                           y3="11.91378"
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                           zFract="0.73042572"/>
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                           xFract="0.89718648"
                           y3="9.55818"
                           yFract="0.74179378"
                           z3="9.80399"
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                           xFract="0.75625685"
                           y3="9.35893"
                           yFract="0.72633033"
                           z3="11.99381"
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                           xFract="0.90664382"
                           y3="11.68461"
                           yFract="0.90682232"
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                           zFract="0.58398513"/>
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                           xFract="0.75602713"
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                           yFract="0.93583539"
                           z3="5.06419"
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                           xFract="0.90742223"
                           y3="9.96105"
                           yFract="0.77305982"
                           z3="5.30901"
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                           xFract="0.74068475"
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                           xFract="0.94489694"
                           y3="11.83973"
                           yFract="0.91886091"
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                           xFract="0.73911319"
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                           yFract="0.89568941"
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                           xFract="0.95791184"
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                           yFract="0.75726731"
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                           yFract="0.72576767"
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                           yFract="0.58348921"
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                           xFract="0.89591758"
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                           xFract="0.88757625"
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                           xFract="0.97005366"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
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                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
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                     <bond atomRefs2="a101 a112" order="S"/>
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                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
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                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.16207"
                           xFract="0.09018624"
                           y3="0.89641"
                           yFract="0.06956883"
                           z3="3.39084"
                           zFract="0.26315721"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.02032"
                           xFract="0.77765966"
                           y3="3.56911"
                           yFract="0.27699244"
                           z3="0.72885"
                           zFract="0.05656478"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83909"
                           xFract="0.91881125"
                           y3="1.54448"
                           yFract="0.11986441"
                           z3="0.91476"
                           zFract="0.07099294"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.62128"
                           xFract="0.74669086"
                           y3="1.15727"
                           yFract="0.08981372"
                           z3="2.90626"
                           zFract="0.2255498"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.87948"
                           xFract="0.53390451"
                           y3="12.39489"
                           yFract="0.96194592"
                           z3="11.79221"
                           zFract="0.91517297"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26852"
                           xFract="0.4088807"
                           y3="12.02401"
                           yFract="0.93316257"
                           z3="9.33679"
                           zFract="0.72461208"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.59794"
                           xFract="0.58966295"
                           y3="9.91147"
                           yFract="0.769212"
                           z3="9.58796"
                           zFract="0.74410495"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16833"
                           xFract="0.40110513"
                           y3="10.41455"
                           yFract="0.80825517"
                           z3="11.92373"
                           zFract="0.92538001"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.39475"
                           xFract="0.57389372"
                           y3="11.67138"
                           yFract="0.90579556"
                           z3="7.71423"
                           zFract="0.59868801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.56906"
                           xFract="0.43220509"
                           y3="11.82681"
                           yFract="0.91785822"
                           z3="5.49556"
                           zFract="0.42650088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.66829"
                           xFract="0.59512269"
                           y3="9.26848"
                           yFract="0.71931066"
                           z3="4.90523"
                           zFract="0.38068639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.44146"
                           xFract="0.42230227"
                           y3="9.54946"
                           yFract="0.74111703"
                           z3="7.30316"
                           zFract="0.56678558"/>
                     <atom elementType="Cu"
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                           x3="7.91048"
                           xFract="0.61391864"
                           y3="11.31363"
                           yFract="0.87803121"
                           z3="2.99255"
                           zFract="0.23224662"/>
                     <atom elementType="Cu"
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                           x3="5.37936"
                           xFract="0.4174828"
                           y3="11.85279"
                           yFract="0.91987448"
                           z3="1.17167"
                           zFract="0.09093128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.67326"
                           xFract="0.90594147"
                           y3="3.71751"
                           yFract="0.2885095"
                           z3="3.08305"
                           zFract="0.23927016"/>
                     <atom elementType="Cu"
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                           x3="7.71995"
                           xFract="0.59913193"
                           y3="9.42721"
                           yFract="0.73162942"
                           z3="1.03047"
                           zFract="0.07997299"/>
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                           id="a17"
                           x3="7.80231"
                           xFract="0.60552375"
                           y3="7.5502"
                           yFract="0.58595793"
                           z3="11.51481"
                           zFract="0.89364444"/>
                     <atom elementType="Cu"
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                           x3="5.10993"
                           xFract="0.39657281"
                           y3="7.85191"
                           yFract="0.60937312"
                           z3="9.61569"
                           zFract="0.74625703"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.61724"
                           xFract="0.59116079"
                           y3="5.54401"
                           yFract="0.430261"
                           z3="9.06032"
                           zFract="0.70315572"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.9025"
                           xFract="0.45808279"
                           y3="5.33957"
                           yFract="0.41439477"
                           z3="11.17586"
                           zFract="0.86733912"/>
                     <atom elementType="Cu"
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                           x3="7.53457"
                           xFract="0.58474491"
                           y3="7.45084"
                           yFract="0.57824677"
                           z3="7.23527"
                           zFract="0.56151676"/>
                     <atom elementType="Cu"
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                           xFract="0.57039514"
                           y3="5.33657"
                           yFract="0.41416194"
                           z3="5.23502"
                           zFract="0.40628082"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52067"
                           xFract="0.42844963"
                           y3="5.40635"
                           yFract="0.41957745"
                           z3="7.20386"
                           zFract="0.55907908"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.75739"
                           xFract="0.60203759"
                           y3="6.99315"
                           yFract="0.54272625"
                           z3="2.50297"
                           zFract="0.19425116"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.54283"
                           xFract="0.43016942"
                           y3="7.49186"
                           yFract="0.58143026"
                           z3="1.03873"
                           zFract="0.08061403"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.68905"
                           xFract="0.59673384"
                           y3="5.03655"
                           yFract="0.39087791"
                           z3="0.48663"
                           zFract="0.03776651"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37603"
                           xFract="0.41722437"
                           y3="5.25191"
                           yFract="0.40759163"
                           z3="3.09861"
                           zFract="0.24047775"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.27988"
                           xFract="0.56497886"
                           y3="2.62745"
                           yFract="0.20391184"
                           z3="12.06061"
                           zFract="0.93600303"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.40536"
                           xFract="0.41950062"
                           y3="3.16643"
                           yFract="0.24574114"
                           z3="9.57673"
                           zFract="0.74323341"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10764"
                           xFract="0.47400335"
                           y3="9.00733"
                           yFract="0.69904326"
                           z3="2.9942"
                           zFract="0.23237467"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.34068"
                           xFract="0.72491398"
                           y3="0.60176"
                           yFract="0.04670155"
                           z3="7.61829"
                           zFract="0.59124228"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.9278"
                           xFract="0.92569587"
                           y3="0.61943"
                           yFract="0.04807289"
                           z3="5.63224"
                           zFract="0.43710838"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49393"
                           xFract="0.73680744"
                           y3="2.68238"
                           yFract="0.20817486"
                           z3="5.72172"
                           zFract="0.44405277"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.66628"
                           xFract="0.90539976"
                           y3="11.7918"
                           yFract="0.91514115"
                           z3="11.89703"
                           zFract="0.92330787"/>
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                           xFract="0.79295082"
                           y3="11.90986"
                           yFract="0.92430358"
                           z3="9.41837"
                           zFract="0.73094336"/>
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                           xFract="0.89709412"
                           y3="9.55635"
                           yFract="0.74165175"
                           z3="9.80764"
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                           yFract="0.90697443"
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                           xFract="0.75599997"
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                           xFract="0.9449761"
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                           yFract="0.9190627"
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                           xFract="0.73904722"
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                           yFract="0.89583144"
                           z3="1.09863"
                           zFract="0.08526277"/>
                     <atom elementType="Cu"
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                           xFract="0.95782182"
                           y3="9.75305"
                           yFract="0.7569173"
                           z3="1.09211"
                           zFract="0.08475676"/>
                     <atom elementType="Cu"
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                           x3="9.94701"
                           xFract="0.7719702"
                           y3="9.34834"
                           yFract="0.72550846"
                           z3="2.96008"
                           zFract="0.22972668"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.18763"
                           xFract="0.94586083"
                           y3="7.33968"
                           yFract="0.56961984"
                           z3="11.68561"
                           zFract="0.90689993"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.34289"
                           xFract="0.72508549"
                           y3="7.52255"
                           yFract="0.58381206"
                           z3="9.54833"
                           zFract="0.74102933"/>
                     <atom elementType="Cu"
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                           x3="11.5429"
                           xFract="0.89582445"
                           y3="5.31321"
                           yFract="0.41234901"
                           z3="9.78371"
                           zFract="0.75929677"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.24101"
                           xFract="0.71717876"
                           y3="5.39327"
                           yFract="0.41856233"
                           z3="11.41317"
                           zFract="0.88575633"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.44205"
                           xFract="0.88799766"
                           y3="7.59671"
                           yFract="0.58956749"
                           z3="7.89436"
                           zFract="0.61266759"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.30721"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.15807"
                           xFract="0.0898758"
                           y3="0.89924"
                           yFract="0.06978846"
                           z3="3.39809"
                           zFract="0.26371987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.02434"
                           xFract="0.77797164"
                           y3="3.56579"
                           yFract="0.27673478"
                           z3="0.73002"
                           zFract="0.05665559"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83919"
                           xFract="0.91881901"
                           y3="1.5418"
                           yFract="0.11965642"
                           z3="0.91854"
                           zFract="0.0712863"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.62686"
                           xFract="0.74712391"
                           y3="1.15665"
                           yFract="0.0897656"
                           z3="2.90805"
                           zFract="0.22568872"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.88308"
                           xFract="0.5341839"
                           y3="12.39459"
                           yFract="0.96192264"
                           z3="11.79532"
                           zFract="0.91541433"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26877"
                           xFract="0.4089001"
                           y3="12.02893"
                           yFract="0.9335444"
                           z3="9.33568"
                           zFract="0.72452594"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.60005"
                           xFract="0.5898267"
                           y3="9.90799"
                           yFract="0.76894192"
                           z3="9.59064"
                           zFract="0.74431294"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16822"
                           xFract="0.40109659"
                           y3="10.40994"
                           yFract="0.80789739"
                           z3="11.92861"
                           zFract="0.92575874"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.39823"
                           xFract="0.5741638"
                           y3="11.6674"
                           yFract="0.90548668"
                           z3="7.71502"
                           zFract="0.59874932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.57051"
                           xFract="0.43231762"
                           y3="11.82719"
                           yFract="0.91788771"
                           z3="5.49742"
                           zFract="0.42664523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.67171"
                           xFract="0.59538811"
                           y3="9.26503"
                           yFract="0.71904291"
                           z3="4.90453"
                           zFract="0.38063207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.43533"
                           xFract="0.42182654"
                           y3="9.55537"
                           yFract="0.7415757"
                           z3="7.29892"
                           zFract="0.56645652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.90891"
                           xFract="0.61379679"
                           y3="11.31589"
                           yFract="0.8782066"
                           z3="2.9866"
                           zFract="0.23178485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.37882"
                           xFract="0.41744089"
                           y3="11.85224"
                           yFract="0.91983179"
                           z3="1.17584"
                           zFract="0.0912549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.67209"
                           xFract="0.90585066"
                           y3="3.71636"
                           yFract="0.28842026"
                           z3="3.07746"
                           zFract="0.23883633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.71715"
                           xFract="0.59891463"
                           y3="9.42902"
                           yFract="0.73176989"
                           z3="1.03107"
                           zFract="0.08001955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.80277"
                           xFract="0.60555945"
                           y3="7.5504"
                           yFract="0.58597345"
                           z3="11.51602"
                           zFract="0.89373834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.11476"
                           xFract="0.39694765"
                           y3="7.85408"
                           yFract="0.60954153"
                           z3="9.61053"
                           zFract="0.74585657"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.61899"
                           xFract="0.5912966"
                           y3="5.54539"
                           yFract="0.4303681"
                           z3="9.06177"
                           zFract="0.70326826"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.90738"
                           xFract="0.45846152"
                           y3="5.34134"
                           yFract="0.41453214"
                           z3="11.17535"
                           zFract="0.86729953"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.53662"
                           xFract="0.58490401"
                           y3="7.45218"
                           yFract="0.57835077"
                           z3="7.23211"
                           zFract="0.56127152"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.35089"
                           xFract="0.57048983"
                           y3="5.33324"
                           yFract="0.41390351"
                           z3="5.23459"
                           zFract="0.40624745"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52006"
                           xFract="0.42840228"
                           y3="5.40974"
                           yFract="0.41984054"
                           z3="7.20621"
                           zFract="0.55926146"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.75667"
                           xFract="0.60198171"
                           y3="6.98874"
                           yFract="0.54238399"
                           z3="2.5061"
                           zFract="0.19449408"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.54493"
                           xFract="0.4303324"
                           y3="7.49486"
                           yFract="0.58166309"
                           z3="1.0344"
                           zFract="0.08027799"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.6872"
                           xFract="0.59659026"
                           y3="5.03802"
                           yFract="0.390992"
                           z3="0.48269"
                           zFract="0.03746073"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37395"
                           xFract="0.41706294"
                           y3="5.25239"
                           yFract="0.40762888"
                           z3="3.10173"
                           zFract="0.24071989"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.28345"
                           xFract="0.56525592"
                           y3="2.62706"
                           yFract="0.20388157"
                           z3="12.0593"
                           zFract="0.93590136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.40176"
                           xFract="0.41922123"
                           y3="3.16277"
                           yFract="0.2454571"
                           z3="9.57339"
                           zFract="0.7429742"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10773"
                           xFract="0.47401033"
                           y3="9.01092"
                           yFract="0.69932188"
                           z3="2.99346"
                           zFract="0.23231724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.34097"
                           xFract="0.72493648"
                           y3="0.60589"
                           yFract="0.04702207"
                           z3="7.61326"
                           zFract="0.59085191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.92307"
                           xFract="0.92532879"
                           y3="0.62296"
                           yFract="0.04834685"
                           z3="5.6341"
                           zFract="0.43725273"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49472"
                           xFract="0.73686875"
                           y3="2.68375"
                           yFract="0.20828118"
                           z3="5.71443"
                           zFract="0.443487"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.66554"
                           xFract="0.90534233"
                           y3="11.79407"
                           yFract="0.91531732"
                           z3="11.89601"
                           zFract="0.92322871"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.21604"
                           xFract="0.79284915"
                           y3="11.90594"
                           yFract="0.92399936"
                           z3="9.42509"
                           zFract="0.73146489"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.5582"
                           xFract="0.89701186"
                           y3="9.55445"
                           yFract="0.7415043"
                           z3="9.81119"
                           zFract="0.76142944"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.74957"
                           xFract="0.75664722"
                           y3="9.36159"
                           yFract="0.72653677"
                           z3="11.98549"
                           zFract="0.9301731"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.68194"
                           xFract="0.90661511"
                           y3="11.68862"
                           yFract="0.90713353"
                           z3="7.53352"
                           zFract="0.58466342"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.74083"
                           xFract="0.75596893"
                           y3="12.04836"
                           yFract="0.93505233"
                           z3="5.05873"
                           zFract="0.39259926"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.68375"
                           xFract="0.90675558"
                           y3="9.95265"
                           yFract="0.77240791"
                           z3="5.30805"
                           zFract="0.41194856"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.54025"
                           xFract="0.74040226"
                           y3="9.84027"
                           yFract="0.76368629"
                           z3="7.7447"
                           zFract="0.60105274"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.17712"
                           xFract="0.94504517"
                           y3="11.84484"
                           yFract="0.91925749"
                           z3="3.46327"
                           zFract="0.26877838"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.52193"
                           xFract="0.73898048"
                           y3="11.54491"
                           yFract="0.89598045"
                           z3="1.09769"
                           zFract="0.08518982"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.34045"
                           xFract="0.95772093"
                           y3="9.7486"
                           yFract="0.75657194"
                           z3="1.09671"
                           zFract="0.08511376"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.9455"
                           xFract="0.77185301"
                           y3="9.34506"
                           yFract="0.7252539"
                           z3="2.96182"
                           zFract="0.22986171"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.18836"
                           xFract="0.94591748"
                           y3="7.3395"
                           yFract="0.56960587"
                           z3="11.68413"
                           zFract="0.90678507"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.34436"
                           xFract="0.72519958"
                           y3="7.5266"
                           yFract="0.58412637"
                           z3="9.55112"
                           zFract="0.74124586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.54166"
                           xFract="0.89572822"
                           y3="5.31197"
                           yFract="0.41225278"
                           z3="9.78621"
                           zFract="0.75949079"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.24656"
                           xFract="0.71760949"
                           y3="5.38894"
                           yFract="0.41822629"
                           z3="11.41331"
                           zFract="0.8857672"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.44738"
                           xFract="0.88841131"
                           y3="7.59392"
                           yFract="0.58935096"
                           z3="7.8923"
                           zFract="0.61250772"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.30901"
                           xFract="0.72245612"
                           y3="6.9775"
                           yFract="0.54151168"
                           z3="5.3255"
                           zFract="0.41330282"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.69783"
                           xFract="0.9078483"
                           y3="5.74356"
                           yFract="0.44574773"
                           z3="5.59282"
                           zFract="0.43404906"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.69566"
                           xFract="0.75246336"
                           y3="4.71563"
                           yFract="0.36597187"
                           z3="7.75891"
                           zFract="0.60215555"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.05447"
                           xFract="0.93552651"
                           y3="7.57612"
                           yFract="0.58796954"
                           z3="3.16758"
                           zFract="0.24583039"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.01146"
                           xFract="0.77697205"
                           y3="7.38897"
                           yFract="0.57344515"
                           z3="0.73696"
                           zFract="0.05719419"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.51186"
                           xFract="0.97102376"
                           y3="5.49453"
                           yFract="0.42642095"
                           z3="1.14918"
                           zFract="0.08918587"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.74759"
                           xFract="0.75649356"
                           y3="5.33082"
                           yFract="0.4137157"
                           z3="3.01732"
                           zFract="0.23416897"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.79639"
                           xFract="0.91549737"
                           y3="3.55943"
                           yFract="0.27624119"
                           z3="11.80499"
                           zFract="0.9161648"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.34186"
                           xFract="0.72500556"
                           y3="2.57251"
                           yFract="0.19964804"
                           z3="10.34413"
                           zFract="0.80278999"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83181"
                           xFract="0.91824626"
                           y3="0.97872"
                           yFract="0.07595676"
                           z3="9.69887"
                           zFract="0.75271248"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.75267"
                           xFract="0.75688781"
                           y3="0.79299"
                           yFract="0.06154258"
                           z3="12.11751"
                           zFract="0.94041894"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.44786"
                           xFract="0.88844856"
                           y3="2.91208"
                           yFract="0.22600148"
                           z3="7.34835"
                           zFract="0.5702927"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.16765"
                           xFract="0.55626889"
                           y3="1.02861"
                           yFract="0.07982864"
                           z3="10.06046"
                           zFract="0.78077486"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.57586"
                           xFract="0.35512456"
                           y3="0.45521"
                           yFract="0.03532806"
                           z3="11.19465"
                           zFract="0.86879737"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="4.9872"
                           xFract="0.38704794"
                           y3="7.77807"
                           yFract="0.60364253"
                           z3="5.38559"
                           zFract="0.4179663"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.74446"
                           xFract="0.05777625"
                           y3="5.29598"
                           yFract="0.41101182"
                           z3="7.72088"
                           zFract="0.59920411"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.06406"
                           xFract="0.08257985"
                           y3="9.4769"
                           yFract="0.73548578"
                           z3="12.16208"
                           zFract="0.94387794"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.53915"
                           xFract="0.11945076"
                           y3="7.45363"
                           yFract="0.5784633"
                           z3="1.36033"
                           zFract="0.10557285"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="3.24601"
                           xFract="0.25191721"
                           y3="11.49919"
                           yFract="0.8924322"
                           z3="7.62095"
                           zFract="0.59144871"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="1.05928"
                           xFract="0.08220888"
                           y3="0.99497"
                           yFract="0.0772179"
                           z3="11.85414"
                           zFract="0.91997925"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="1.8187"
                           xFract="0.14114615"
                           y3="5.66149"
                           yFract="0.43937842"
                           z3="11.89079"
                           zFract="0.92282359"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="1.29913"
                           xFract="0.10082323"
                           y3="11.41466"
                           yFract="0.88587197"
                           z3="5.80674"
                           zFract="0.45065102"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="3.49972"
                           xFract="0.2716072"
                           y3="9.94242"
                           yFract="0.77161398"
                           z3="5.20146"
                           zFract="0.40367629"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="0.9038"
                           xFract="0.07014235"
                           y3="9.30127"
                           yFract="0.72185544"
                           z3="7.88841"
                           zFract="0.61220582"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="2.98518"
                           xFract="0.23167464"
                           y3="3.78225"
                           yFract="0.29353386"
                           z3="7.32427"
                           zFract="0.56842389"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="3.63211"
                           xFract="0.28188176"
                           y3="5.49131"
                           yFract="0.42617105"
                           z3="9.51243"
                           zFract="0.7382432"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="0.71685"
                           xFract="0.05563349"
                           y3="3.13894"
                           yFract="0.24360769"
                           z3="9.74696"
                           zFract="0.75644466"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="3.57779"
                           xFract="0.27766608"
                           y3="3.15013"
                           yFract="0.24447613"
                           z3="11.25363"
                           zFract="0.87337471"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="3.50771"
                           xFract="0.27222729"
                           y3="12.30074"
                           yFract="0.9546391"
                           z3="3.70836"
                           zFract="0.28779939"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="0.86721"
                           xFract="0.06730266"
                           y3="12.18247"
                           yFract="0.94546037"
                           z3="1.11603"
                           zFract="0.08661315"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="3.22839"
                           xFract="0.25054975"
                           y3="10.41396"
                           yFract="0.80820938"
                           z3="1.27622"
                           zFract="0.09904522"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="1.41099"
                           xFract="0.10950449"
                           y3="7.53379"
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                           x3="9.34114"
                           xFract="0.72494968"
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                           z3="7.60843"
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                     <atom elementType="Cu"
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                           xFract="0.92496869"
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                           yFract="0.0486177"
                           z3="5.6358"
                           zFract="0.43738467"/>
                     <atom elementType="Cu"
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                           xFract="0.73692308"
                           y3="2.68537"
                           yFract="0.20840691"
                           z3="5.70694"
                           zFract="0.44290572"/>
                     <atom elementType="Cu"
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                           x3="11.66484"
                           xFract="0.90528801"
                           y3="11.79638"
                           yFract="0.9154966"
                           z3="11.89506"
                           zFract="0.92315498"/>
                     <atom elementType="Cu"
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                           xFract="0.79273739"
                           y3="11.90203"
                           yFract="0.92369591"
                           z3="9.43185"
                           zFract="0.73198952"/>
                     <atom elementType="Cu"
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                           xFract="0.89694124"
                           y3="9.55248"
                           yFract="0.74135141"
                           z3="9.81465"
                           zFract="0.76169797"/>
                     <atom elementType="Cu"
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                           x3="9.7520"
                           xFract="0.75683581"
                           y3="9.36297"
                           yFract="0.72664387"
                           z3="11.98138"
                           zFract="0.92985413"/>
                     <atom elementType="Cu"
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                           xFract="0.90662209"
                           y3="11.69077"
                           yFract="0.90730039"
                           z3="7.53797"
                           zFract="0.58500878"/>
                     <atom elementType="Cu"
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                           x3="9.74037"
                           xFract="0.75593323"
                           y3="12.04329"
                           yFract="0.93465885"
                           z3="5.05602"
                           zFract="0.39238894"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.90641565"
                           y3="9.94856"
                           yFract="0.77209049"
                           z3="5.30769"
                           zFract="0.41192062"/>
                     <atom elementType="Cu"
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                           xFract="0.74027653"
                           y3="9.83687"
                           yFract="0.76342242"
                           z3="7.74341"
                           zFract="0.60095262"/>
                     <atom elementType="Cu"
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                           xFract="0.94510493"
                           y3="11.84728"
                           yFract="0.91944686"
                           z3="3.46346"
                           zFract="0.26879312"/>
                     <atom elementType="Cu"
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                           xFract="0.73891296"
                           y3="11.54693"
                           yFract="0.89613721"
                           z3="1.09671"
                           zFract="0.08511376"/>
                     <atom elementType="Cu"
                           id="a44"
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                           xFract="0.95760839"
                           y3="9.7442"
                           yFract="0.75623047"
                           z3="1.10137"
                           zFract="0.08547542"/>
                     <atom elementType="Cu"
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                           xFract="0.77173272"
                           y3="9.34186"
                           yFract="0.72500556"
                           z3="2.96356"
                           zFract="0.22999675"/>
                     <atom elementType="Cu"
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                           xFract="0.94597259"
                           y3="7.33936"
                           yFract="0.569595"
                           z3="11.68275"
                           zFract="0.90667797"/>
                     <atom elementType="Cu"
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                           xFract="0.7253253"
                           y3="7.53055"
                           yFract="0.58443293"
                           z3="9.55397"
                           zFract="0.74146704"/>
                     <atom elementType="Cu"
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                           xFract="0.8956281"
                           y3="5.31079"
                           yFract="0.4121612"
                           z3="9.78871"
                           zFract="0.75968481"/>
                     <atom elementType="Cu"
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                           xFract="0.71805729"
                           y3="5.38493"
                           yFract="0.41791508"
                           z3="11.41329"
                           zFract="0.88576565"/>
                     <atom elementType="Cu"
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                           xFract="0.88881643"
                           y3="7.5910"
                           yFract="0.58912435"
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                           zFract="0.61234086"/>
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                           xFract="0.72260125"
                           y3="6.97861"
                           yFract="0.54159782"
                           z3="5.32424"
                           zFract="0.41320503"/>
                     <atom elementType="Cu"
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                           xFract="0.90789099"
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                           xFract="0.75223442"
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                           yFract="0.36603861"
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                           zFract="0.60203371"/>
                     <atom elementType="Cu"
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                           xFract="0.93542329"
                           y3="7.57241"
                           yFract="0.58768161"
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                           zFract="0.24573804"/>
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                           xFract="0.77660574"
                           y3="7.38855"
                           yFract="0.57341255"
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                           xFract="0.97148398"
                           y3="5.49263"
                           yFract="0.42627349"
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                           zFract="0.08934108"/>
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                           xFract="0.75623202"
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                           yFract="0.41432104"
                           z3="3.02085"
                           zFract="0.23444293"/>
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                           xFract="0.91588231"
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                           zFract="0.91586446"/>
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                           xFract="0.72517319"
                           y3="2.5699"
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                           zFract="0.80284432"/>
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                           xFract="0.91839371"
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                           xFract="0.75660842"
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                           yFract="0.06160467"
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                           zFract="0.94034909"/>
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                           xFract="0.8885091"
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                           z3="7.35327"
                           zFract="0.57067453"/>
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                           zFract="0.78040699"/>
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                           xFract="0.35507179"
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                           zFract="0.86853661"/>
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                           xFract="0.38716358"
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                           z3="7.71873"
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                           xFract="0.08273274"
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                           xFract="0.11946473"
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                           xFract="0.25191022"
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                           yFract="0.89242599"
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                           xFract="0.08176574"
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                           xFract="0.1415047"
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                           yFract="0.43947466"
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                           xFract="0.27162738"
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                           xFract="0.109118"
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                           xFract="0.10386237"
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                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O3O4OO0O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO3O4O1O4O4O4O4O4O4O1OO4/rB:;;;;;;s5;s7;;;;;;;;;;;;s19;;;;;;;;;s11s16s24s25;;;;;;;;s35;;;s7;;s13;;;;s17s19;;s17;s47;s21s22;;s19;;;;s15s24;s48;s28;;s59;s33s53;s28s59;;s12;;;;;;;s69;s65;;;;;s29;;;s14;s71;s25;;s64;;s18;;s33s53;;;s29;;;s86;s22;s26;;;;s90;s74s99;;s103;;s27;s74;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s105;s42s43s44s45;s16s55;;s38s39s40s41;s11s24s45s51;s1s93s94s95;s103;s19s53s59s89;s100;s58s59s60s61;s28s29s63s64;s85s92;s93;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s40s54;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s13s39;s31s32s33s62;s15s52;s89s90s91;s2s3s4s15;s9;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.15054"
                           xFract="0.08929141"
                           y3="0.9056"
                           yFract="0.07028205"
                           z3="3.41193"
                           zFract="0.26479397"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.03166"
                           xFract="0.77853974"
                           y3="3.55943"
                           yFract="0.27624119"
                           z3="0.73187"
                           zFract="0.05679916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83928"
                           xFract="0.91882599"
                           y3="1.53643"
                           yFract="0.11923967"
                           z3="0.92614"
                           zFract="0.07187612"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.63793"
                           xFract="0.74798303"
                           y3="1.15559"
                           yFract="0.08968334"
                           z3="2.91162"
                           zFract="0.22596578"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.89054"
                           xFract="0.53476286"
                           y3="12.39342"
                           yFract="0.96183184"
                           z3="11.80178"
                           zFract="0.91591568"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.26925"
                           xFract="0.40893736"
                           y3="12.03832"
                           yFract="0.93427314"
                           z3="9.33344"
                           zFract="0.72435209"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.60413"
                           xFract="0.59014334"
                           y3="9.90088"
                           yFract="0.76839013"
                           z3="9.5959"
                           zFract="0.74472116"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16812"
                           xFract="0.40108883"
                           y3="10.40051"
                           yFract="0.80716555"
                           z3="11.93806"
                           zFract="0.92649214"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.40508"
                           xFract="0.57469542"
                           y3="11.65953"
                           yFract="0.90487591"
                           z3="7.71618"
                           zFract="0.59883935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.5736"
                           xFract="0.43255743"
                           y3="11.82754"
                           yFract="0.91791487"
                           z3="5.50131"
                           zFract="0.42694713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.67825"
                           xFract="0.59589567"
                           y3="9.25872"
                           yFract="0.7185532"
                           z3="4.9037"
                           zFract="0.38056765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.4234"
                           xFract="0.42090067"
                           y3="9.56728"
                           yFract="0.74250001"
                           z3="7.29037"
                           zFract="0.56579297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.90559"
                           xFract="0.61353913"
                           y3="11.3205"
                           yFract="0.87856437"
                           z3="2.97492"
                           zFract="0.23087838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.37779"
                           xFract="0.41736096"
                           y3="11.85131"
                           yFract="0.91975962"
                           z3="1.18396"
                           zFract="0.09188508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.66983"
                           xFract="0.90567527"
                           y3="3.71382"
                           yFract="0.28822313"
                           z3="3.06644"
                           zFract="0.23798109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.71133"
                           xFract="0.59846295"
                           y3="9.43298"
                           yFract="0.73207722"
                           z3="1.0324"
                           zFract="0.08012277"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.80262"
                           xFract="0.60554781"
                           y3="7.55028"
                           yFract="0.58596414"
                           z3="11.51748"
                           zFract="0.89385165"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.12476"
                           xFract="0.39772374"
                           y3="7.8581"
                           yFract="0.60985351"
                           z3="9.60045"
                           zFract="0.74507428"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.62231"
                           xFract="0.59155426"
                           y3="5.54802"
                           yFract="0.43057221"
                           z3="9.06491"
                           zFract="0.70351195"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.91655"
                           xFract="0.45917319"
                           y3="5.34456"
                           yFract="0.41478203"
                           z3="11.17486"
                           zFract="0.86726151"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.54054"
                           xFract="0.58520823"
                           y3="7.45494"
                           yFract="0.57856497"
                           z3="7.2259"
                           zFract="0.56078957"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.35386"
                           xFract="0.57072032"
                           y3="5.3262"
                           yFract="0.41335715"
                           z3="5.23334"
                           zFract="0.40615044"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51857"
                           xFract="0.42828665"
                           y3="5.41608"
                           yFract="0.42033258"
                           z3="7.21122"
                           zFract="0.55965028"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.75519"
                           xFract="0.60186685"
                           y3="6.98023"
                           yFract="0.54172355"
                           z3="2.51272"
                           zFract="0.19500784"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.54887"
                           xFract="0.43063818"
                           y3="7.50113"
                           yFract="0.58214969"
                           z3="1.02574"
                           zFract="0.0796059"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.68354"
                           xFract="0.59630622"
                           y3="5.04078"
                           yFract="0.39120619"
                           z3="0.47493"
                           zFract="0.03685849"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36988"
                           xFract="0.41674708"
                           y3="5.25345"
                           yFract="0.40771114"
                           z3="3.10784"
                           zFract="0.24119407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.2906"
                           xFract="0.56581082"
                           y3="2.62649"
                           yFract="0.20383733"
                           z3="12.05664"
                           zFract="0.93569492"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.39486"
                           xFract="0.41868573"
                           y3="3.15527"
                           yFract="0.24487503"
                           z3="9.56705"
                           zFract="0.74248216"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10747"
                           xFract="0.47399016"
                           y3="9.01803"
                           yFract="0.69987367"
                           z3="2.99213"
                           zFract="0.23221402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.34118"
                           xFract="0.72495278"
                           y3="0.61394"
                           yFract="0.04764682"
                           z3="7.60381"
                           zFract="0.59011851"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.91387"
                           xFract="0.92461479"
                           y3="0.6299"
                           yFract="0.04888545"
                           z3="5.63734"
                           zFract="0.43750418"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49606"
                           xFract="0.73697275"
                           y3="2.68724"
                           yFract="0.20855204"
                           z3="5.69924"
                           zFract="0.44230813"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.66418"
                           xFract="0.90523678"
                           y3="11.79872"
                           yFract="0.9156782"
                           z3="11.8942"
                           zFract="0.92308824"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.21304"
                           xFract="0.79261632"
                           y3="11.89813"
                           yFract="0.92339324"
                           z3="9.43866"
                           zFract="0.73251804"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.55652"
                           xFract="0.89688148"
                           y3="9.55043"
                           yFract="0.74119231"
                           z3="9.81802"
                           zFract="0.76195951"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.75438"
                           xFract="0.75702052"
                           y3="9.36438"
                           yFract="0.72675329"
                           z3="11.97731"
                           zFract="0.92953826"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.68231"
                           xFract="0.90664382"
                           y3="11.69302"
                           yFract="0.90747501"
                           z3="7.54249"
                           zFract="0.58535957"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.73986"
                           xFract="0.75589365"
                           y3="12.03821"
                           yFract="0.9342646"
                           z3="5.05333"
                           zFract="0.39218018"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.67495"
                           xFract="0.90607262"
                           y3="9.94453"
                           yFract="0.77177773"
                           z3="5.30739"
                           zFract="0.41189733"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.53717"
                           xFract="0.74016323"
                           y3="9.83361"
                           yFract="0.76316942"
                           z3="7.74196"
                           zFract="0.60084009"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.17854"
                           xFract="0.94515537"
                           y3="11.84963"
                           yFract="0.91962924"
                           z3="3.46357"
                           zFract="0.26880166"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.52018"
                           xFract="0.73884466"
                           y3="11.54903"
                           yFract="0.89630019"
                           z3="1.09567"
                           zFract="0.08503305"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.33741"
                           xFract="0.957485"
                           y3="9.73985"
                           yFract="0.75589287"
                           z3="1.10609"
                           zFract="0.08584173"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.94236"
                           xFract="0.77160932"
                           y3="9.33872"
                           yFract="0.72476187"
                           z3="2.96532"
                           zFract="0.23013334"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.18974"
                           xFract="0.94602458"
                           y3="7.33925"
                           yFract="0.56958647"
                           z3="11.68148"
                           zFract="0.90657941"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.34776"
                           xFract="0.72546344"
                           y3="7.53442"
                           yFract="0.58473327"
                           z3="9.55688"
                           zFract="0.74169288"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.53904"
                           xFract="0.89552489"
                           y3="5.30968"
                           yFract="0.41207506"
                           z3="9.79122"
                           zFract="0.75987961"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.25829"
                           xFract="0.71851983"
                           y3="5.38124"
                           yFract="0.41762871"
                           z3="11.41312"
                           zFract="0.88575245"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.45774"
                           xFract="0.88921533"
                           y3="7.58799"
                           yFract="0.58889075"
                           z3="7.88792"
                           zFract="0.61216779"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.31281"
                           xFract="0.72275104"
                           y3="6.97979"
                           yFract="0.5416894"
                           z3="5.32301"
                           zFract="0.41310958"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.69878"
                           xFract="0.90792203"
                           y3="5.73839"
                           yFract="0.4453465"
                           z3="5.5825"
                           zFract="0.43324814"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.68973"
                           xFract="0.75200314"
                           y3="4.71743"
                           yFract="0.36611156"
                           z3="7.75578"
                           zFract="0.60191264"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.05178"
                           xFract="0.93531775"
                           y3="7.56879"
                           yFract="0.58740067"
                           z3="3.16526"
                           zFract="0.24565034"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="10.0024"
                           xFract="0.77626892"
                           y3="7.38787"
                           yFract="0.57335978"
                           z3="0.74407"
                           zFract="0.05774598"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.52349"
                           xFract="0.97192634"
                           y3="5.49083"
                           yFract="0.42613379"
                           z3="1.15318"
                           zFract="0.0894963"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.74084"
                           xFract="0.7559697"
                           y3="5.34632"
                           yFract="0.41491862"
                           z3="3.02443"
                           zFract="0.23472077"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.80626"
                           xFract="0.91626337"
                           y3="3.55215"
                           yFract="0.2756762"
                           z3="11.79721"
                           zFract="0.91556101"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.34611"
                           xFract="0.72533539"
                           y3="2.56743"
                           yFract="0.19925379"
                           z3="10.34534"
                           zFract="0.8028839"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83555"
                           xFract="0.91853651"
                           y3="0.97956"
                           yFract="0.07602195"
                           z3="9.69616"
                           zFract="0.75250216"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.74542"
                           xFract="0.75632515"
                           y3="0.7946"
                           yFract="0.06166753"
                           z3="12.11574"
                           zFract="0.94028157"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.44951"
                           xFract="0.88857662"
                           y3="2.91218"
                           yFract="0.22600924"
                           z3="7.35828"
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                           z3="4.90358"
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                           xFract="0.42044977"
                           y3="9.57328"
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                           yFract="0.87874675"
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                           y3="11.85089"
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                           xFract="0.90559145"
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                           yFract="0.28811681"
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                           yFract="0.73224175"
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                     <atom elementType="Cu"
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                           yFract="0.58593853"
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                           yFract="0.60999864"
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                           xFract="0.59167611"
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                           yFract="0.43066922"
                           z3="9.0666"
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                     <atom elementType="Cu"
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                           yFract="0.41489457"
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                           y3="7.45636"
                           yFract="0.57867517"
                           z3="7.22283"
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                     <atom elementType="Cu"
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                           xFract="0.42821991"
                           y3="5.41906"
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                     <atom elementType="Cu"
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                           xFract="0.60180787"
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                           xFract="0.43078175"
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                           yFract="0.58240114"
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                     <atom elementType="Cu"
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                           xFract="0.59616652"
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                           yFract="0.39130709"
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                           xFract="0.41659263"
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                           yFract="0.40775616"
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                           xFract="0.56608711"
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                           yFract="0.20382259"
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                           yFract="0.24457702"
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                           z3="2.99154"
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                     <atom elementType="Cu"
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                           xFract="0.72494424"
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                           xFract="0.89683336"
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               <molecule id="calculation.position.184">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.14365"
                           xFract="0.08875669"
                           y3="0.9130"
                           yFract="0.07085635"
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                     <atom elementType="Cu"
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                           yFract="0.11882757"
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                           yFract="0.08961815"
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                           y3="9.89361"
                           yFract="0.76782592"
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                           y3="10.39082"
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                           y3="11.8273"
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                           y3="9.25312"
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                           y3="9.57932"
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                           y3="11.32526"
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                           yFract="0.91969443"
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                           y3="3.71103"
                           yFract="0.2880066"
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                           yFract="0.70041538"
                           z3="2.9910"
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                           xFract="0.72492251"
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                           yFract="0.04824285"
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                           yFract="0.0494093"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.14046"
                           xFract="0.08850912"
                           y3="0.91712"
                           yFract="0.07117609"
                           z3="3.43094"
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                           x3="10.04077"
                           xFract="0.77924675"
                           y3="3.5507"
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                     <atom elementType="Cu"
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                           x3="11.83916"
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                           y3="1.52851"
                           yFract="0.11862501"
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                     <atom elementType="Cu"
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                           y3="1.15441"
                           yFract="0.08959176"
                           z3="2.91697"
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                           y3="12.39019"
                           yFract="0.96158116"
                           z3="11.81188"
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                           yFract="0.93528127"
                           z3="9.3300"
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                           y3="9.88992"
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                     <atom elementType="Cu"
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                           y3="10.38589"
                           yFract="0.80603091"
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                     <atom elementType="Cu"
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                           y3="11.64771"
                           yFract="0.90395858"
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                     <atom elementType="Cu"
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                           y3="11.82693"
                           yFract="0.91786753"
                           z3="5.5077"
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                           xFract="0.59659958"
                           y3="9.25057"
                           yFract="0.7179207"
                           z3="4.90386"
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                           y3="9.58538"
                           yFract="0.74390472"
                           z3="7.27729"
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                           y3="11.32773"
                           yFract="0.87912548"
                           z3="2.95801"
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                           xFract="0.41726472"
                           y3="11.85002"
                           yFract="0.9196595"
                           z3="1.19587"
                           zFract="0.0928094"/>
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                           y3="3.70958"
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                           y3="5.34858"
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                           y3="7.5110"
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                           y3="5.0445"
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                           xFract="0.41629074"
                           y3="5.25529"
                           yFract="0.40785394"
                           z3="3.11669"
                           zFract="0.24188091"/>
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                           xFract="0.56663735"
                           y3="2.62609"
                           yFract="0.20380629"
                           z3="12.05254"
                           zFract="0.93537673"/>
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                           xFract="0.4179306"
                           y3="3.14359"
                           yFract="0.24396857"
                           z3="9.55832"
                           zFract="0.74180464"/>
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                           x3="6.10599"
                           xFract="0.4738753"
                           y3="9.02846"
                           yFract="0.70068312"
                           z3="2.99053"
                           zFract="0.23208985"/>
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                           xFract="0.72488526"
                           y3="0.62528"
                           yFract="0.0485269"
                           z3="7.59141"
                           zFract="0.58915617"/>
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                           x3="11.9007"
                           xFract="0.92359269"
                           y3="0.63997"
                           yFract="0.04966696"
                           z3="5.6410"
                           zFract="0.43778823"/>
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                           xFract="0.73708451"
                           y3="2.69432"
                           yFract="0.2091015"
                           z3="5.6749"
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                           xFract="0.90510563"
                           y3="11.80607"
                           yFract="0.91624862"
                           z3="11.89215"
                           zFract="0.92292914"/>
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                           xFract="0.79219026"
                           y3="11.88649"
                           yFract="0.92248988"
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                           z3="9.8276"
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                           zFract="0.58644609"/>
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                           yFract="0.43093697"
                           z3="9.07213"
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                           xFract="0.46041337"
                           y3="5.3497"
                           yFract="0.41518094"
                           z3="11.17603"
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                           xFract="0.58575615"
                           y3="7.46069"
                           yFract="0.57901121"
                           z3="7.21376"
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                     <atom elementType="Cu"
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                           xFract="0.57135361"
                           y3="5.31049"
                           yFract="0.41213792"
                           z3="5.2292"
                           zFract="0.40582914"/>
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                           xFract="0.42798708"
                           y3="5.4274"
                           yFract="0.4212111"
                           z3="7.22224"
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                           xFract="0.60162937"
                           y3="6.96446"
                           yFract="0.54049966"
                           z3="2.52744"
                           zFract="0.19615024"/>
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                           xFract="0.43118765"
                           y3="7.51437"
                           yFract="0.58317723"
                           z3="1.00858"
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                           xFract="0.59574744"
                           y3="5.04564"
                           yFract="0.39158337"
                           z3="0.45983"
                           zFract="0.03568661"/>
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                           xFract="0.41614251"
                           y3="5.25597"
                           yFract="0.40790672"
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                           xFract="0.56691209"
                           y3="2.62606"
                           yFract="0.20380396"
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                           zFract="0.9352673"/>
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                           xFract="0.41768924"
                           y3="3.1396"
                           yFract="0.24365891"
                           z3="9.55557"
                           zFract="0.74159122"/>
                     <atom elementType="Cu"
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                           xFract="0.47381399"
                           y3="9.03186"
                           yFract="0.70094699"
                           z3="2.99013"
                           zFract="0.2320588"/>
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                           xFract="0.72483249"
                           y3="0.62882"
                           yFract="0.04880163"
                           z3="7.58779"
                           zFract="0.58887522"/>
                     <atom elementType="Cu"
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                           xFract="0.92326363"
                           y3="0.64325"
                           yFract="0.04992152"
                           z3="5.6419"
                           zFract="0.43785808"/>
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                           xFract="0.73711089"
                           y3="2.69718"
                           yFract="0.20932346"
                           z3="5.66635"
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                           xFract="0.90506915"
                           y3="11.80866"
                           yFract="0.91644963"
                           z3="11.89166"
                           zFract="0.92289111"/>
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                           xFract="0.79202728"
                           y3="11.88263"
                           yFract="0.92219031"
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                           zFract="0.7346639"/>
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                           xFract="0.8967542"
                           y3="9.54145"
                           yFract="0.74049539"
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                           yFract="0.7271879"
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                           zFract="0.92832136"/>
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                           xFract="0.90687354"
                           y3="11.70312"
                           yFract="0.90825885"
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                           xFract="0.75569652"
                           y3="12.01756"
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                           y3="9.92885"
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                           xFract="0.73985124"
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                           xFract="0.94525781"
                           y3="11.85824"
                           yFract="0.92029744"
                           z3="3.46303"
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                           xFract="0.73856062"
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                           yFract="0.89702583"
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                           zFract="0.08467683"/>
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                           xFract="0.9568781"
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                           xFract="0.77109866"
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                           yFract="0.72385074"
                           z3="2.97235"
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                           xFract="0.94621472"
                           y3="7.33913"
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                           xFract="0.72612855"
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                           xFract="0.89507864"
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                           xFract="0.7205198"
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                     <bond atomRefs2="a80 a157" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
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                     <bond atomRefs2="a93 a125" order="S"/>
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                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
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                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
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                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
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                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.13459"
                           xFract="0.08805356"
                           y3="0.92628"
                           yFract="0.07188698"
                           z3="3.44237"
                           zFract="0.26715637"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.04559"
                           xFract="0.77962082"
                           y3="3.54545"
                           yFract="0.27515623"
                           z3="0.7334"
                           zFract="0.0569179"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83889"
                           xFract="0.91879572"
                           y3="1.5234"
                           yFract="0.11822843"
                           z3="0.94577"
                           zFract="0.07339957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.66516"
                           xFract="0.75009631"
                           y3="1.15385"
                           yFract="0.0895483"
                           z3="2.92056"
                           zFract="0.2266596"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.91027"
                           xFract="0.53629407"
                           y3="12.38697"
                           yFract="0.96133126"
                           z3="11.81874"
                           zFract="0.91723192"/>
                     <atom elementType="Cu"
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                           x3="5.27034"
                           xFract="0.40902195"
                           y3="12.05926"
                           yFract="0.93589826"
                           z3="9.32761"
                           zFract="0.72389964"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.61342"
                           xFract="0.59086432"
                           y3="9.88244"
                           yFract="0.76695903"
                           z3="9.60858"
                           zFract="0.74570523"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.16885"
                           xFract="0.40114549"
                           y3="10.37586"
                           yFract="0.8052525"
                           z3="11.95957"
                           zFract="0.92816149"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.42121"
                           xFract="0.57594724"
                           y3="11.63966"
                           yFract="0.90333383"
                           z3="7.71599"
                           zFract="0.5988246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.58288"
                           xFract="0.43327764"
                           y3="11.82563"
                           yFract="0.91776664"
                           z3="5.51236"
                           zFract="0.4278047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.69295"
                           xFract="0.59703651"
                           y3="9.24593"
                           yFract="0.71756059"
                           z3="4.90482"
                           zFract="0.38065458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.39533"
                           xFract="0.41872221"
                           y3="9.59761"
                           yFract="0.74485387"
                           z3="7.26837"
                           zFract="0.56408559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89649"
                           xFract="0.6128329"
                           y3="11.33288"
                           yFract="0.87952517"
                           z3="2.9472"
                           zFract="0.22872708"/>
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                           x3="5.37615"
                           xFract="0.41723368"
                           y3="11.84894"
                           yFract="0.91957569"
                           z3="1.20387"
                           zFract="0.09343026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.66504"
                           xFract="0.90530353"
                           y3="3.70662"
                           yFract="0.28766435"
                           z3="3.0402"
                           zFract="0.23594465"/>
                     <atom elementType="Cu"
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                           x3="7.69582"
                           xFract="0.59725925"
                           y3="9.44432"
                           yFract="0.7329573"
                           z3="1.03599"
                           zFract="0.08040139"/>
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                           id="a17"
                           x3="7.79604"
                           xFract="0.60503715"
                           y3="7.54687"
                           yFract="0.58569949"
                           z3="11.51541"
                           zFract="0.893691"/>
                     <atom elementType="Cu"
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                           xFract="0.39978812"
                           y3="7.86664"
                           yFract="0.61051629"
                           z3="9.57614"
                           zFract="0.74318762"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.62961"
                           xFract="0.5921208"
                           y3="5.55377"
                           yFract="0.43101846"
                           z3="9.07412"
                           zFract="0.70422672"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.93605"
                           xFract="0.46068655"
                           y3="5.35073"
                           yFract="0.41526088"
                           z3="11.17676"
                           zFract="0.86740896"/>
                     <atom elementType="Cu"
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                           x3="7.54921"
                           xFract="0.5858811"
                           y3="7.46217"
                           yFract="0.57912607"
                           z3="7.21076"
                           zFract="0.55961458"/>
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                           x3="7.36453"
                           xFract="0.5715484"
                           y3="5.30621"
                           yFract="0.41180576"
                           z3="5.22783"
                           zFract="0.40572282"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5136"
                           xFract="0.42790094"
                           y3="5.43002"
                           yFract="0.42141444"
                           z3="7.22516"
                           zFract="0.56073214"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.75136"
                           xFract="0.60156961"
                           y3="6.9608"
                           yFract="0.54021562"
                           z3="2.53146"
                           zFract="0.19646222"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.55761"
                           xFract="0.43131647"
                           y3="7.51776"
                           yFract="0.58344032"
                           z3="1.00434"
                           zFract="0.07794509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.67454"
                           xFract="0.59560774"
                           y3="5.04674"
                           yFract="0.39166874"
                           z3="0.45616"
                           zFract="0.03540179"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36019"
                           xFract="0.41599505"
                           y3="5.25669"
                           yFract="0.4079626"
                           z3="3.12244"
                           zFract="0.24232715"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.3083"
                           xFract="0.56718449"
                           y3="2.62607"
                           yFract="0.20380474"
                           z3="12.04969"
                           zFract="0.93515555"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.37896"
                           xFract="0.41745176"
                           y3="3.13559"
                           yFract="0.2433477"
                           z3="9.55288"
                           zFract="0.74138245"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10426"
                           xFract="0.47374103"
                           y3="9.03522"
                           yFract="0.70120776"
                           z3="2.98979"
                           zFract="0.23203242"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.33873"
                           xFract="0.72476264"
                           y3="0.63223"
                           yFract="0.04906627"
                           z3="7.58446"
                           zFract="0.58861679"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.8923"
                           xFract="0.92294078"
                           y3="0.6465"
                           yFract="0.05017374"
                           z3="5.64266"
                           zFract="0.43791706"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.4981"
                           xFract="0.73713107"
                           y3="2.70029"
                           yFract="0.20956482"
                           z3="5.65758"
                           zFract="0.43907497"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.66161"
                           xFract="0.90503733"
                           y3="11.81132"
                           yFract="0.91665606"
                           z3="11.89127"
                           zFract="0.92286084"/>
                     <atom elementType="Cu"
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                           x3="10.20322"
                           xFract="0.79185421"
                           y3="11.87878"
                           yFract="0.92189152"
                           z3="9.47331"
                           zFract="0.73520716"/>
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                           x3="11.55483"
                           xFract="0.89675032"
                           y3="9.5390"
                           yFract="0.74030525"
                           z3="9.8336"
                           zFract="0.76316864"/>
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                           y3="9.37134"
                           yFract="0.72729345"
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                           y3="11.70593"
                           yFract="0.90847693"
                           z3="7.56622"
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                           xFract="0.75563909"
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                           yFract="0.93225377"
                           z3="5.04015"
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                           xFract="0.94525859"
                           y3="11.86019"
                           yFract="0.92044878"
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                           xFract="0.73848844"
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                           yFract="0.89722451"
                           z3="1.08982"
                           zFract="0.08457904"/>
                     <atom elementType="Cu"
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                           x3="12.32726"
                           xFract="0.95669727"
                           y3="9.71896"
                           yFract="0.75427163"
                           z3="1.13082"
                           zFract="0.08776098"/>
                     <atom elementType="Cu"
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                           x3="9.9341"
                           xFract="0.77096827"
                           y3="9.32427"
                           yFract="0.72364043"
                           z3="2.9741"
                           zFract="0.23081474"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.19273"
                           xFract="0.94625663"
                           y3="7.33918"
                           yFract="0.56958103"
                           z3="11.67667"
                           zFract="0.90620611"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.35882"
                           xFract="0.72632179"
                           y3="7.55264"
                           yFract="0.58614729"
                           z3="9.57207"
                           zFract="0.74287175"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.53174"
                           xFract="0.89495834"
                           y3="5.30502"
                           yFract="0.4117134"
                           z3="9.80381"
                           zFract="0.76085669"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.29096"
                           xFract="0.72105529"
                           y3="5.36671"
                           yFract="0.41650106"
                           z3="11.41014"
                           zFract="0.88552118"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.48275"
                           xFract="0.89115632"
                           y3="7.57158"
                           yFract="0.58761719"
                           z3="7.87608"
                           zFract="0.61124891"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.32353"
                           xFract="0.723583"
                           y3="6.98667"
                           yFract="0.54222334"
                           z3="5.3172"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.13191"
                           xFract="0.08784557"
                           y3="0.93133"
                           yFract="0.07227891"
                           z3="3.4477"
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                     <atom elementType="Cu"
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                           x3="10.04764"
                           xFract="0.77977992"
                           y3="3.54299"
                           yFract="0.27496531"
                           z3="0.73315"
                           zFract="0.0568985"/>
                     <atom elementType="Cu"
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                           x3="11.83869"
                           xFract="0.9187802"
                           y3="1.5209"
                           yFract="0.11803441"
                           z3="0.94988"
                           zFract="0.07371854"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.67055"
                           xFract="0.75051462"
                           y3="1.15364"
                           yFract="0.089532"
                           z3="2.92237"
                           zFract="0.22680007"/>
                     <atom elementType="Cu"
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                           x3="6.91435"
                           xFract="0.53661071"
                           y3="12.38502"
                           yFract="0.96117993"
                           z3="11.82217"
                           zFract="0.91749811"/>
                     <atom elementType="Cu"
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                           x3="5.27054"
                           xFract="0.40903747"
                           y3="12.06302"
                           yFract="0.93619006"
                           z3="9.32637"
                           zFract="0.7238034"/>
                     <atom elementType="Cu"
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                           x3="7.61509"
                           xFract="0.59099393"
                           y3="9.87867"
                           yFract="0.76666645"
                           z3="9.61109"
                           zFract="0.74590003"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.1692"
                           xFract="0.40117265"
                           y3="10.37077"
                           yFract="0.80485748"
                           z3="11.96348"
                           zFract="0.92846494"/>
                     <atom elementType="Cu"
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                           x3="7.42424"
                           xFract="0.57618239"
                           y3="11.63554"
                           yFract="0.90301408"
                           z3="7.71533"
                           zFract="0.59877338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.58507"
                           xFract="0.4334476"
                           y3="11.8247"
                           yFract="0.91769446"
                           z3="5.51482"
                           zFract="0.42799562"/>
                     <atom elementType="Cu"
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                           x3="7.69566"
                           xFract="0.59724683"
                           y3="9.24381"
                           yFract="0.71739606"
                           z3="4.90553"
                           zFract="0.38070968"/>
                     <atom elementType="Cu"
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                           x3="5.38996"
                           xFract="0.41830545"
                           y3="9.60377"
                           yFract="0.74533194"
                           z3="7.26384"
                           zFract="0.56373403"/>
                     <atom elementType="Cu"
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                           x3="7.8946"
                           xFract="0.61268622"
                           y3="11.33558"
                           yFract="0.87973471"
                           z3="2.94195"
                           zFract="0.22831964"/>
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                           x3="5.37613"
                           xFract="0.41723213"
                           y3="11.84826"
                           yFract="0.91952291"
                           z3="1.20796"
                           zFract="0.09374768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.66432"
                           xFract="0.90524765"
                           y3="3.70514"
                           yFract="0.28754949"
                           z3="3.03525"
                           zFract="0.23556049"/>
                     <atom elementType="Cu"
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                           xFract="0.59700935"
                           y3="9.44677"
                           yFract="0.73314744"
                           z3="1.03669"
                           zFract="0.08045571"/>
                     <atom elementType="Cu"
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                           x3="7.79369"
                           xFract="0.60485477"
                           y3="7.54567"
                           yFract="0.58560636"
                           z3="11.51406"
                           zFract="0.89358623"/>
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                           xFract="0.40021807"
                           y3="7.86817"
                           yFract="0.61063503"
                           z3="9.5713"
                           zFract="0.742812"/>
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                           xFract="0.59222324"
                           y3="5.55478"
                           yFract="0.43109684"
                           z3="9.0762"
                           zFract="0.70438814"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.9394"
                           xFract="0.46094653"
                           y3="5.35166"
                           yFract="0.41533305"
                           z3="11.17767"
                           zFract="0.86747959"/>
                     <atom elementType="Cu"
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                           xFract="0.58600139"
                           y3="7.46366"
                           yFract="0.57924171"
                           z3="7.20776"
                           zFract="0.55938175"/>
                     <atom elementType="Cu"
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                           xFract="0.57175795"
                           y3="5.3018"
                           yFract="0.4114635"
                           z3="5.22634"
                           zFract="0.40560718"/>
                     <atom elementType="Cu"
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                           xFract="0.42781091"
                           y3="5.43258"
                           yFract="0.42161311"
                           z3="7.22813"
                           zFract="0.56096264"/>
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                           xFract="0.60151063"
                           y3="6.95726"
                           yFract="0.53994088"
                           z3="2.53563"
                           zFract="0.19678585"/>
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                           xFract="0.43144298"
                           y3="7.52117"
                           yFract="0.58370496"
                           z3="1.00012"
                           zFract="0.07761758"/>
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                           xFract="0.59546649"
                           y3="5.04779"
                           yFract="0.39175023"
                           z3="0.45252"
                           zFract="0.03511929"/>
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                           xFract="0.41584992"
                           y3="5.25744"
                           yFract="0.4080208"
                           z3="3.12529"
                           zFract="0.24254834"/>
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                           id="a28"
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                           xFract="0.56745612"
                           y3="2.62612"
                           yFract="0.20380862"
                           z3="12.04821"
                           zFract="0.93504069"/>
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                           xFract="0.41721816"
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                           yFract="0.24303494"
                           z3="9.55023"
                           zFract="0.74117679"/>
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                           xFract="0.47365566"
                           y3="9.03854"
                           yFract="0.70146542"
                           z3="2.98954"
                           zFract="0.23201302"/>
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                           x3="9.3376"
                           xFract="0.72467494"
                           y3="0.63549"
                           yFract="0.04931928"
                           z3="7.58139"
                           zFract="0.58837853"/>
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                           x3="11.88821"
                           xFract="0.92262336"
                           y3="0.64972"
                           yFract="0.05042364"
                           z3="5.64326"
                           zFract="0.43796362"/>
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                           xFract="0.73714582"
                           y3="2.70365"
                           yFract="0.20982559"
                           z3="5.64858"
                           zFract="0.4383765"/>
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                           xFract="0.90500939"
                           y3="11.81406"
                           yFract="0.91686871"
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                           zFract="0.92283834"/>
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                           xFract="0.79166873"
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                           yFract="0.92159505"
                           z3="9.48036"
                           zFract="0.7357543"/>
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                           zFract="0.92774396"/>
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                           xFract="0.90706989"
                           y3="11.70884"
                           yFract="0.90870277"
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                           zFract="0.58758848"/>
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                           xFract="0.75557778"
                           y3="12.00697"
                           yFract="0.93184012"
                           z3="5.03758"
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                           xFract="0.90396168"
                           y3="9.92113"
                           yFract="0.7699617"
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                           xFract="0.73979303"
                           y3="9.81796"
                           yFract="0.76195485"
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                           zFract="0.59987154"/>
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                           xFract="0.94525005"
                           y3="11.86207"
                           yFract="0.92059468"
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                           zFract="0.26869379"/>
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                           xFract="0.73841549"
                           y3="11.5636"
                           yFract="0.89743094"
                           z3="1.08851"
                           zFract="0.08447737"/>
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                           id="a44"
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                           xFract="0.95650325"
                           y3="9.71497"
                           yFract="0.75396198"
                           z3="1.13601"
                           zFract="0.08816377"/>
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                           xFract="0.77083789"
                           y3="9.32164"
                           yFract="0.72343632"
                           z3="2.97584"
                           zFract="0.23094978"/>
                     <atom elementType="Cu"
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                           xFract="0.94629544"
                           y3="7.33925"
                           yFract="0.56958647"
                           z3="11.6760"
                           zFract="0.90615411"/>
                     <atom elementType="Cu"
                           id="a47"
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                           xFract="0.72652513"
                           y3="7.55612"
                           yFract="0.58641737"
                           z3="9.57521"
                           zFract="0.74311544"/>
                     <atom elementType="Cu"
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                           x3="11.53016"
                           xFract="0.89483572"
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                           yFract="0.41165132"
                           z3="9.8063"
                           zFract="0.76104994"/>
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                           xFract="0.72160321"
                           y3="5.36442"
                           yFract="0.41632333"
                           z3="11.40919"
                           zFract="0.88544745"/>
                     <atom elementType="Cu"
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                           xFract="0.89154281"
                           y3="7.56807"
                           yFract="0.58734479"
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                           zFract="0.61105799"/>
                     <atom elementType="Cu"
                           id="a51"
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                           xFract="0.72376693"
                           y3="6.98827"
                           yFract="0.54234752"
                           z3="5.31609"
                           zFract="0.41257253"/>
                     <atom elementType="Cu"
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                           xFract="0.90788555"
                           y3="5.7230"
                           yFract="0.44415211"
                           z3="5.55415"
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                     <atom elementType="Cu"
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                           xFract="0.75053557"
                           y3="4.72497"
                           yFract="0.36669673"
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                           zFract="0.60122425"/>
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                           xFract="0.93464411"
                           y3="7.54869"
                           yFract="0.58584074"
                           z3="3.15951"
                           zFract="0.24520409"/>
                     <atom elementType="Cu"
                           id="a55"
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                           xFract="0.77481221"
                           y3="7.37842"
                           yFract="0.57262638"
                           z3="0.77288"
                           zFract="0.05998188"/>
                     <atom elementType="Cu"
                           id="a56"
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                           xFract="0.97419173"
                           y3="5.48265"
                           yFract="0.42549896"
                           z3="1.16605"
                           zFract="0.09049512"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.72029"
                           xFract="0.75437485"
                           y3="5.39062"
                           yFract="0.41835667"
                           z3="3.04732"
                           zFract="0.23649722"/>
                     <atom elementType="Cu"
                           id="a58"
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                           xFract="0.91848451"
                           y3="3.52745"
                           yFract="0.27375928"
                           z3="11.77267"
                           zFract="0.9136565"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.35687"
                           xFract="0.72617046"
                           y3="2.55561"
                           yFract="0.19833646"
                           z3="10.34374"
                           zFract="0.80275972"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.91925827"
                           y3="0.98358"
                           yFract="0.07633394"
                           z3="9.69061"
                           zFract="0.75207144"/>
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                           xFract="0.7544284"
                           y3="0.79902"
                           yFract="0.06201056"
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                           zFract="0.93999753"/>
                     <atom elementType="Cu"
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                           xFract="0.88909038"
                           y3="2.9135"
                           yFract="0.22611168"
                           z3="7.39001"
                           zFract="0.57352586"/>
                     <atom elementType="Cu"
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                           xFract="0.55640237"
                           y3="1.00233"
                           yFract="0.07778909"
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                           x3="4.57558"
                           xFract="0.35510283"
                           y3="0.44314"
                           yFract="0.03439133"
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                           xFract="0.38814377"
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                           yFract="0.60217651"
                           z3="5.35647"
                           zFract="0.41570635"/>
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                           xFract="0.05578327"
                           y3="5.29907"
                           yFract="0.41125163"
                           z3="7.70395"
                           zFract="0.5978902"/>
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                           id="a67"
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                           xFract="0.08387669"
                           y3="9.45456"
                           yFract="0.73375201"
                           z3="12.12481"
                           zFract="0.94098548"/>
                     <atom elementType="Cu"
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                           xFract="0.12014536"
                           y3="7.4495"
                           yFract="0.57814278"
                           z3="1.33519"
                           zFract="0.10362178"/>
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                           xFract="0.25188539"
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                           yFract="0.89253697"
                           z3="7.60852"
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                           xFract="0.07853801"
                           y3="1.0387"
                           yFract="0.08061171"
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                           zFract="0.91913254"/>
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                           xFract="0.1434744"
                           y3="5.66691"
                           yFract="0.43979906"
                           z3="11.8774"
                           zFract="0.92178442"/>
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                           x3="1.28771"
                           xFract="0.09993694"
                           y3="11.45069"
                           yFract="0.88866819"
                           z3="5.79328"
                           zFract="0.44960641"/>
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                           x3="3.49832"
                           xFract="0.27149855"
                           y3="9.93602"
                           yFract="0.77111728"
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                           xFract="0.06867478"
                           y3="9.30663"
                           yFract="0.72227142"
                           z3="7.86792"
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                           id="a75"
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                           xFract="0.22902199"
                           y3="3.77155"
                           yFract="0.29270346"
                           z3="7.30788"
                           zFract="0.56715189"/>
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                           xFract="0.28277581"
                           y3="5.49137"
                           yFract="0.4261757"
                           z3="9.48469"
                           zFract="0.73609034"/>
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                           xFract="0.05500951"
                           y3="3.16617"
                           yFract="0.24572096"
                           z3="9.75977"
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                           id="a78"
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                           xFract="0.27437471"
                           y3="3.14266"
                           yFract="0.24389639"
                           z3="11.28746"
                           zFract="0.8760002"/>
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                           id="a79"
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                           xFract="0.27434444"
                           y3="12.30142"
                           yFract="0.95469187"
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                           xFract="0.06651184"
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                           yFract="0.94557678"
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                           xFract="0.25219272"
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                           xFract="0.1063629"
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                           yFract="0.58346438"
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                           xFract="0.29556875"
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                           z3="5.64372"
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                           xFract="0.73715591"
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                           yFract="0.21010498"
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                           xFract="0.90498456"
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                           yFract="0.91708679"
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                           zFract="0.92282359"/>
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                           xFract="0.79147238"
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                           yFract="0.92129937"
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                           xFract="0.8967736"
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                           yFract="0.73990712"
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                           yFract="0.72749368"
                           z3="11.95058"
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                           xFract="0.90718708"
                           y3="11.71187"
                           yFract="0.90893792"
                           z3="7.57628"
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                           xFract="0.75551414"
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                           yFract="0.93142259"
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                           xFract="0.90360701"
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                           z3="5.30659"
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                           xFract="0.73978993"
                           y3="9.81607"
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                     <atom elementType="Cu"
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                           xFract="0.94523143"
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                           yFract="0.9207336"
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                           xFract="0.73834254"
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                           yFract="0.89764437"
                           z3="1.08715"
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                           xFract="0.95629681"
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                           z3="1.14129"
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                           xFract="0.94633191"
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                           xFract="0.72673855"
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                           xFract="0.89471"
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                           xFract="0.72628376"
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                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O3O4OO1O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO3O4O1O4O4O4O4O4O4O1OO4/rB:;;;;;;s5;s7;;;;;;;s13;;;;;s19;;;;;;;;;s11s16s25;;;;;;;;s35;;;s7;;s13;;;;s17;;s17;;s21s22;;s19;;;;s15s24;s48;s28;;s59;s33s53;s28;;s12;;;;;;;s69;s65;;;;;s29;;;s14;s71;s25;;s64;;;;s33s53;;;s29s63;;;s86;s22;s26;;;;s90;s74s99;;s103;;s27s65;s74;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s105;s42s43s44s45;s16s55;s3;s38s39s40s41;s11s24s45s51;s1s93s94s95;s60;s19s53s59s89;s100;s58s59s60s61;s28s29s63s64;s85s92;s93;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s40s54;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s13s39;s31s32s33s62;s15s52;s89s90s91;s2s3s4s15;s9;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.12707"
                           xFract="0.08746995"
                           y3="0.94242"
                           yFract="0.07313958"
                           z3="3.45762"
                           zFract="0.26833989"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.05104"
                           xFract="0.78004379"
                           y3="3.53836"
                           yFract="0.27460598"
                           z3="0.73212"
                           zFract="0.05681856"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83819"
                           xFract="0.9187414"
                           y3="1.51601"
                           yFract="0.11765491"
                           z3="0.9583"
                           zFract="0.074372"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.68132"
                           xFract="0.75135046"
                           y3="1.15333"
                           yFract="0.08950794"
                           z3="2.92602"
                           zFract="0.22708334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.92257"
                           xFract="0.53724865"
                           y3="12.38043"
                           yFract="0.9608237"
                           z3="11.82896"
                           zFract="0.91802507"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27092"
                           xFract="0.40906696"
                           y3="12.07014"
                           yFract="0.93674264"
                           z3="9.3238"
                           zFract="0.72360395"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.61818"
                           xFract="0.59123374"
                           y3="9.87108"
                           yFract="0.7660774"
                           z3="9.61613"
                           zFract="0.74629117"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.17016"
                           xFract="0.40124715"
                           y3="10.36043"
                           yFract="0.80405501"
                           z3="11.97088"
                           zFract="0.92903924"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.43009"
                           xFract="0.5766364"
                           y3="11.62707"
                           yFract="0.90235674"
                           z3="7.71334"
                           zFract="0.59861894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.58984"
                           xFract="0.43381779"
                           y3="11.8222"
                           yFract="0.91750044"
                           z3="5.52001"
                           zFract="0.4283984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.70089"
                           xFract="0.59765272"
                           y3="9.23991"
                           yFract="0.71709339"
                           z3="4.90736"
                           zFract="0.3808517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.37943"
                           xFract="0.41748823"
                           y3="9.6162"
                           yFract="0.74629661"
                           z3="7.25464"
                           zFract="0.56302003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89081"
                           xFract="0.61239208"
                           y3="11.34131"
                           yFract="0.8801794"
                           z3="2.93179"
                           zFract="0.22753114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.37655"
                           xFract="0.41726472"
                           y3="11.8465"
                           yFract="0.91938632"
                           z3="1.21641"
                           zFract="0.09440347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.66317"
                           xFract="0.9051584"
                           y3="3.70225"
                           yFract="0.2873252"
                           z3="3.02575"
                           zFract="0.23482321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.6861"
                           xFract="0.59650489"
                           y3="9.4518"
                           yFract="0.73353781"
                           z3="1.03803"
                           zFract="0.08055971"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.78803"
                           xFract="0.6044155"
                           y3="7.54281"
                           yFract="0.5853844"
                           z3="11.51056"
                           zFract="0.8933146"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.16818"
                           xFract="0.40109349"
                           y3="7.8711"
                           yFract="0.61086242"
                           z3="9.56155"
                           zFract="0.74205532"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.63343"
                           xFract="0.59241727"
                           y3="5.55663"
                           yFract="0.43124042"
                           z3="9.08057"
                           zFract="0.70472729"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.94557"
                           xFract="0.46142538"
                           y3="5.35325"
                           yFract="0.41545645"
                           z3="11.17998"
                           zFract="0.86765886"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.55367"
                           xFract="0.58622723"
                           y3="7.46667"
                           yFract="0.57947531"
                           z3="7.20176"
                           zFract="0.55891611"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.37316"
                           xFract="0.57221816"
                           y3="5.2926"
                           yFract="0.41074951"
                           z3="5.22298"
                           zFract="0.40534642"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51002"
                           xFract="0.4276231"
                           y3="5.43756"
                           yFract="0.4219996"
                           z3="7.23421"
                           zFract="0.56143449"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.74909"
                           xFract="0.60139344"
                           y3="6.95055"
                           yFract="0.53942013"
                           z3="2.54443"
                           zFract="0.1974688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.56244"
                           xFract="0.43169132"
                           y3="7.52799"
                           yFract="0.58423425"
                           z3="0.99177"
                           zFract="0.07696955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.66902"
                           xFract="0.59517934"
                           y3="5.0498"
                           yFract="0.39190622"
                           z3="0.44539"
                           zFract="0.03456595"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35459"
                           xFract="0.41556044"
                           y3="5.25905"
                           yFract="0.40814575"
                           z3="3.13095"
                           zFract="0.2429876"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.31873"
                           xFract="0.56799394"
                           y3="2.62629"
                           yFract="0.20382181"
                           z3="12.04513"
                           zFract="0.93480165"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.36999"
                           xFract="0.41675561"
                           y3="3.12349"
                           yFract="0.24240864"
                           z3="9.54497"
                           zFract="0.74076857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10049"
                           xFract="0.47344845"
                           y3="9.04502"
                           yFract="0.70196832"
                           z3="2.98926"
                           zFract="0.23199129"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.33466"
                           xFract="0.72444678"
                           y3="0.6416"
                           yFract="0.04979346"
                           z3="7.5761"
                           zFract="0.58796798"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.88023"
                           xFract="0.92200405"
                           y3="0.65606"
                           yFract="0.05091568"
                           z3="5.64402"
                           zFract="0.43802261"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49848"
                           xFract="0.73716056"
                           y3="2.71109"
                           yFract="0.21040299"
                           z3="5.62991"
                           zFract="0.43692755"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.66066"
                           xFract="0.9049636"
                           y3="11.81977"
                           yFract="0.91731185"
                           z3="11.89069"
                           zFract="0.92281583"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.19562"
                           xFract="0.79126439"
                           y3="11.86736"
                           yFract="0.92100523"
                           z3="9.49455"
                           zFract="0.73685556"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.55549"
                           xFract="0.89680154"
                           y3="9.53118"
                           yFract="0.73969835"
                           z3="9.84212"
                           zFract="0.76382987"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.77037"
                           xFract="0.75826147"
                           y3="9.37514"
                           yFract="0.72758836"
                           z3="11.94705"
                           zFract="0.92718983"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.69096"
                           xFract="0.90731513"
                           y3="11.71499"
                           yFract="0.90918006"
                           z3="7.58141"
                           zFract="0.58838008"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.7341"
                           xFract="0.75544662"
                           y3="11.99614"
                           yFract="0.93099962"
                           z3="5.03254"
                           zFract="0.3905667"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.63862"
                           xFract="0.90325312"
                           y3="9.91335"
                           yFract="0.7693579"
                           z3="5.30656"
                           zFract="0.41183292"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.53255"
                           xFract="0.73980468"
                           y3="9.81438"
                           yFract="0.76167701"
                           z3="7.72369"
                           zFract="0.59942219"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.17915"
                           xFract="0.94520271"
                           y3="11.86556"
                           yFract="0.92086554"
                           z3="3.46092"
                           zFract="0.268596"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.51278"
                           xFract="0.73827036"
                           y3="11.56919"
                           yFract="0.89786477"
                           z3="1.08576"
                           zFract="0.08426395"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.31927"
                           xFract="0.95607718"
                           y3="9.70718"
                           yFract="0.75335741"
                           z3="1.14668"
                           zFract="0.08899185"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.92908"
                           xFract="0.77057868"
                           y3="9.3167"
                           yFract="0.72305293"
                           z3="2.97928"
                           zFract="0.23121675"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.19412"
                           xFract="0.94636451"
                           y3="7.33948"
                           yFract="0.56960432"
                           z3="11.67494"
                           zFract="0.90607185"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.36708"
                           xFract="0.72696284"
                           y3="7.56296"
                           yFract="0.58694821"
                           z3="9.58156"
                           zFract="0.74360826"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.52689"
                           xFract="0.89458194"
                           y3="5.30268"
                           yFract="0.4115318"
                           z3="9.81124"
                           zFract="0.76143332"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.31263"
                           xFract="0.72273707"
                           y3="5.36024"
                           yFract="0.41599893"
                           z3="11.40706"
                           zFract="0.88528215"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.49776"
                           xFract="0.89232122"
                           y3="7.5609"
                           yFract="0.58678834"
                           z3="7.86868"
                           zFract="0.61067461"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.33085"
                           xFract="0.72415109"
                           y3="6.9917"
                           yFract="0.54261371"
                           z3="5.31388"
                           zFract="0.41240101"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.69709"
                           xFract="0.90779087"
                           y3="5.71788"
                           yFract="0.44375475"
                           z3="5.54546"
                           zFract="0.43037353"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.6641"
                           xFract="0.75001404"
                           y3="4.72827"
                           yFract="0.36695284"
                           z3="7.74406"
                           zFract="0.60100307"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.04001"
                           xFract="0.9344043"
                           y3="7.54259"
                           yFract="0.58536733"
                           z3="3.15799"
                           zFract="0.24508613"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.97981"
                           xFract="0.77451575"
                           y3="7.37336"
                           yFract="0.57223368"
                           z3="0.78491"
                           zFract="0.0609155"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.56044"
                           xFract="0.97479397"
                           y3="5.48112"
                           yFract="0.42538022"
                           z3="1.17089"
                           zFract="0.09087074"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.71329"
                           xFract="0.75383159"
                           y3="5.40467"
                           yFract="0.41944707"
                           z3="3.0556"
                           zFract="0.23713982"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.84409"
                           xFract="0.91919929"
                           y3="3.51816"
                           yFract="0.2730383"
                           z3="11.76403"
                           zFract="0.91298597"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.35968"
                           xFract="0.72638853"
                           y3="2.55287"
                           yFract="0.19812381"
                           z3="10.34131"
                           zFract="0.80257114"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.84706"
                           xFract="0.91942978"
                           y3="0.98554"
                           yFract="0.07648605"
                           z3="9.68991"
                           zFract="0.75201711"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.71144"
                           xFract="0.75368802"
                           y3="0.80001"
                           yFract="0.06208739"
                           z3="12.11172"
                           zFract="0.93996959"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.45871"
                           xFract="0.88929061"
                           y3="2.91409"
                           yFract="0.22615747"
                           z3="7.40115"
                           zFract="0.57439042"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.16983"
                           xFract="0.55643807"
                           y3="0.99667"
                           yFract="0.07734983"
                           z3="10.00598"
                           zFract="0.77654676"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.57734"
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                           z3="2.92689"
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                           y3="11.84537"
                           yFract="0.91929863"
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                           xFract="0.90512736"
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                           yFract="0.28721733"
                           z3="3.02121"
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                     <atom elementType="Cu"
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                           xFract="0.59625111"
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                     <atom elementType="Cu"
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                           xFract="0.60416017"
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                           yFract="0.58525635"
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                           xFract="0.40153663"
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                           yFract="0.6109734"
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                           xFract="0.59250962"
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                           yFract="0.43130639"
                           z3="9.08287"
                           zFract="0.70490579"/>
                     <atom elementType="Cu"
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                           xFract="0.46164579"
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                           yFract="0.41550922"
                           z3="11.18138"
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                     <atom elementType="Cu"
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                           xFract="0.58633355"
                           y3="7.46818"
                           yFract="0.5795925"
                           z3="7.19875"
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                           xFract="0.57246806"
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                           yFract="0.41037854"
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                     <atom elementType="Cu"
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                           xFract="0.42752531"
                           y3="5.44002"
                           yFract="0.42219052"
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                           xFract="0.60133678"
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                           yFract="0.53917567"
                           z3="2.54907"
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                     <atom elementType="Cu"
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                           xFract="0.43181472"
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                           yFract="0.58449889"
                           z3="0.98763"
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                           xFract="0.59503266"
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                           z3="0.44191"
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                           xFract="0.41541609"
                           y3="5.2599"
                           yFract="0.40821172"
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                           zFract="0.24320646"/>
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                           xFract="0.56825936"
                           y3="2.62642"
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                     <atom elementType="Cu"
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                           xFract="0.41652589"
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                           yFract="0.24209821"
                           z3="9.54232"
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                     <atom elementType="Cu"
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                           xFract="0.47332661"
                           y3="9.04818"
                           yFract="0.70221356"
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                           xFract="0.72430553"
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                           xFract="0.92170293"
                           y3="0.65919"
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                           xFract="0.73716056"
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                           xFract="0.90494653"
                           y3="11.82275"
                           yFract="0.91754313"
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                           xFract="0.89683879"
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                           xFract="0.90745328"
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
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                     <atomArray count="108 54" elementType="Cu O"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.12289"
                           xFract="0.08714555"
                           y3="0.95483"
                           yFract="0.0741027"
                           z3="3.46658"
                           zFract="0.26903526"/>
                     <atom elementType="Cu"
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                           x3="10.05358"
                           xFract="0.78024091"
                           y3="3.53408"
                           yFract="0.27427382"
                           z3="0.73046"
                           zFract="0.05668973"/>
                     <atom elementType="Cu"
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                           x3="11.83756"
                           xFract="0.9186925"
                           y3="1.5112"
                           yFract="0.11728161"
                           z3="0.96698"
                           zFract="0.07504564"/>
                     <atom elementType="Cu"
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                           x3="9.69205"
                           xFract="0.75218319"
                           y3="1.15314"
                           yFract="0.0894932"
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                           zFract="0.22737359"/>
                     <atom elementType="Cu"
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                           xFract="0.53789125"
                           y3="12.37488"
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                     <atom elementType="Cu"
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                           xFract="0.40909335"
                           y3="12.07673"
                           yFract="0.93725407"
                           z3="9.32107"
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                     <atom elementType="Cu"
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                           xFract="0.59144483"
                           y3="9.86348"
                           yFract="0.76548758"
                           z3="9.62125"
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                           xFract="0.4013496"
                           y3="10.34993"
                           yFract="0.80324012"
                           z3="11.97769"
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                           xFract="0.57706635"
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                           yFract="0.90166991"
                           z3="7.71039"
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                           xFract="0.43422834"
                           y3="11.81887"
                           yFract="0.91724201"
                           z3="5.52558"
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                           xFract="0.59804309"
                           y3="9.2364"
                           yFract="0.71682099"
                           z3="4.90968"
                           zFract="0.38103175"/>
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                           xFract="0.41668654"
                           y3="9.62874"
                           yFract="0.74726981"
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                           zFract="0.56229284"/>
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                           y3="11.34754"
                           yFract="0.8806629"
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                           xFract="0.41735242"
                           y3="11.84406"
                           yFract="0.91919696"
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                           zFract="0.09509729"/>
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                           x3="11.66251"
                           xFract="0.90510718"
                           y3="3.69953"
                           yFract="0.28711411"
                           z3="3.01684"
                           zFract="0.23413172"/>
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                           xFract="0.59599733"
                           y3="9.45696"
                           yFract="0.73393827"
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                           x3="7.78117"
                           xFract="0.60388311"
                           y3="7.53938"
                           yFract="0.58511821"
                           z3="11.50613"
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                           y3="7.87394"
                           yFract="0.61108283"
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                           xFract="0.59259964"
                           y3="5.55828"
                           yFract="0.43136847"
                           z3="9.08524"
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                           xFract="0.46185378"
                           y3="5.35454"
                           yFract="0.41555656"
                           z3="11.18294"
                           zFract="0.86788858"/>
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                           y3="7.4697"
                           yFract="0.57971046"
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                           yFract="0.40999981"
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                           yFract="0.42237911"
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                           xFract="0.41527252"
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                           yFract="0.40828001"
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                           x3="7.32553"
                           xFract="0.56852168"
                           y3="2.62655"
                           yFract="0.20384199"
                           z3="12.04184"
                           zFract="0.93454632"/>
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                           xFract="0.41629462"
                           y3="3.11554"
                           yFract="0.24179166"
                           z3="9.53962"
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                           x3="6.09719"
                           xFract="0.47319234"
                           y3="9.05128"
                           yFract="0.70245415"
                           z3="2.98933"
                           zFract="0.23199672"/>
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                           id="a31"
                           x3="9.33081"
                           xFract="0.72414798"
                           y3="0.64716"
                           yFract="0.05022497"
                           z3="7.57188"
                           zFract="0.58764048"/>
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                           xFract="0.92140647"
                           y3="0.66229"
                           yFract="0.05139918"
                           z3="5.64419"
                           zFract="0.4380358"/>
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                           x3="9.49842"
                           xFract="0.73715591"
                           y3="2.7195"
                           yFract="0.21105568"
                           z3="5.61033"
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                           xFract="0.90493256"
                           y3="11.8258"
                           yFract="0.91777983"
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                           zFract="0.92282282"/>
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                           y3="11.85986"
                           yFract="0.92042317"
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                           zFract="0.73796458"/>
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                           xFract="0.95559601"
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                           yFract="0.75277767"
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                           xFract="0.7703249"
                           y3="9.3122"
                           yFract="0.72270369"
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                           zFract="0.23147674"/>
                     <atom elementType="Cu"
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               <molecule id="calculation.position.193">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           x3="1.12105"
                           xFract="0.08700275"
                           y3="0.96152"
                           yFract="0.0746219"
                           z3="3.47071"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           x3="11.83723"
                           xFract="0.91866689"
                           y3="1.50881"
                           yFract="0.11709613"
                           z3="0.97141"
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                     <atom elementType="Cu"
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                           yFract="0.08948932"
                           z3="2.93167"
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                     <atom elementType="Cu"
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                           y3="12.37173"
                           yFract="0.96014851"
                           z3="11.83879"
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                     <atom elementType="Cu"
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                           xFract="0.40910577"
                           y3="12.07983"
                           yFract="0.93749466"
                           z3="9.31964"
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                     <atom elementType="Cu"
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                           xFract="0.59153796"
                           y3="9.8597"
                           yFract="0.76519422"
                           z3="9.62385"
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                           y3="10.34462"
                           yFract="0.80282802"
                           z3="11.98086"
                           zFract="0.92981377"/>
                     <atom elementType="Cu"
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                           y3="11.61362"
                           yFract="0.90131291"
                           z3="7.70853"
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                     <atom elementType="Cu"
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                           xFract="0.43444952"
                           y3="11.8169"
                           yFract="0.91708912"
                           z3="5.5285"
                           zFract="0.4290573"/>
                     <atom elementType="Cu"
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                           x3="7.70838"
                           xFract="0.59823401"
                           y3="9.23476"
                           yFract="0.71669371"
                           z3="4.9110"
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                     <atom elementType="Cu"
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                           xFract="0.41628919"
                           y3="9.63504"
                           yFract="0.74775875"
                           z3="7.24054"
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                     <atom elementType="Cu"
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                           xFract="0.61196136"
                           y3="11.35087"
                           yFract="0.88092134"
                           z3="2.91752"
                           zFract="0.22642367"/>
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                           xFract="0.41741916"
                           y3="11.84255"
                           yFract="0.91907977"
                           z3="1.23004"
                           zFract="0.09546127"/>
                     <atom elementType="Cu"
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                           xFract="0.90509709"
                           y3="3.69826"
                           yFract="0.28701555"
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                           yFract="0.58497153"
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                           z3="9.5465"
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                           y3="5.55902"
                           yFract="0.4314259"
                           z3="9.0877"
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                           y3="5.35508"
                           yFract="0.41559847"
                           z3="11.18465"
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                           y3="7.47123"
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                           y3="5.27798"
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                           z3="5.21715"
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                           y3="5.05265"
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                           xFract="0.41512817"
                           y3="5.2617"
                           yFract="0.40835141"
                           z3="3.13943"
                           zFract="0.24364572"/>
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                           xFract="0.56878167"
                           y3="2.62669"
                           yFract="0.20385286"
                           z3="12.04011"
                           zFract="0.93441206"/>
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                           xFract="0.41606257"
                           y3="3.11164"
                           yFract="0.24148898"
                           z3="9.53685"
                           zFract="0.74013839"/>
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                           x3="6.0953"
                           xFract="0.47304566"
                           y3="9.05431"
                           yFract="0.7026893"
                           z3="2.98951"
                           zFract="0.23201069"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.32856"
                           xFract="0.72397337"
                           y3="0.64974"
                           yFract="0.05042519"
                           z3="7.57015"
                           zFract="0.58750621"/>
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                           id="a32"
                           x3="11.86878"
                           xFract="0.92111543"
                           y3="0.66536"
                           yFract="0.05163744"
                           z3="5.64405"
                           zFract="0.43802493"/>
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                           id="a33"
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                           xFract="0.73714659"
                           y3="2.72405"
                           yFract="0.2114088"
                           z3="5.60021"
                           zFract="0.43462259"/>
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                           xFract="0.90492092"
                           y3="11.82893"
                           yFract="0.91802275"
                           z3="11.89096"
                           zFract="0.92283679"/>
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                           xFract="0.79056591"
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                           yFract="0.92013602"
                           z3="9.51601"
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                           y3="9.52271"
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                           zFract="0.92640677"/>
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                           yFract="0.90994916"
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                     <atom elementType="Cu"
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                           xFract="0.25184736"
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                           y3="5.35557"
                           yFract="0.4156365"
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                           xFract="0.58661993"
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                           xFract="0.57328605"
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                           yFract="0.40922451"
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                           xFract="0.60117303"
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                           yFract="0.53850668"
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                           xFract="0.43218491"
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                           yFract="0.40842436"
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                           xFract="0.56903855"
                           y3="2.62684"
                           yFract="0.2038645"
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                           xFract="0.41582742"
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                           yFract="0.2411933"
                           z3="9.5340"
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                           xFract="0.47288657"
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                           yFract="0.7029198"
                           z3="2.98979"
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                     <atom elementType="Cu"
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                           xFract="0.72378323"
                           y3="0.6522"
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                           xFract="0.92082984"
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                           xFract="0.7371334"
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                           xFract="0.90491238"
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                           yFract="0.91827109"
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                           yFract="0.91985275"
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                           xFract="0.89700798"
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                           xFract="0.94498308"
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                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a95" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a128" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.11781"
                           xFract="0.0867513"
                           y3="0.97584"
                           yFract="0.07573325"
                           z3="3.47831"
                           zFract="0.26994561"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.05603"
                           xFract="0.78043105"
                           y3="3.52811"
                           yFract="0.2738105"
                           z3="0.7271"
                           zFract="0.05642897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83656"
                           xFract="0.9186149"
                           y3="1.50397"
                           yFract="0.1167205"
                           z3="0.98037"
                           zFract="0.07608482"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.70807"
                           xFract="0.75342648"
                           y3="1.15304"
                           yFract="0.08948543"
                           z3="2.93559"
                           zFract="0.22782605"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.94324"
                           xFract="0.53885282"
                           y3="12.36471"
                           yFract="0.9596037"
                           z3="11.84498"
                           zFract="0.91926836"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27169"
                           xFract="0.40912672"
                           y3="12.08562"
                           yFract="0.93794401"
                           z3="9.31663"
                           zFract="0.7230475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.62412"
                           xFract="0.59169473"
                           y3="9.85222"
                           yFract="0.76461371"
                           z3="9.62917"
                           zFract="0.74730319"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.17419"
                           xFract="0.40155991"
                           y3="10.33393"
                           yFract="0.80199839"
                           z3="11.98669"
                           zFract="0.93026623"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.44333"
                           xFract="0.57766393"
                           y3="11.60409"
                           yFract="0.9005733"
                           z3="7.70406"
                           zFract="0.59789874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.60406"
                           xFract="0.43492138"
                           y3="11.81234"
                           yFract="0.91673522"
                           z3="5.5346"
                           zFract="0.42953071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.71321"
                           xFract="0.59860885"
                           y3="9.23168"
                           yFract="0.71645468"
                           z3="4.91389"
                           zFract="0.38135848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.35382"
                           xFract="0.41550069"
                           y3="9.64765"
                           yFract="0.74873739"
                           z3="7.23099"
                           zFract="0.5611846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.88177"
                           xFract="0.6116905"
                           y3="11.35801"
                           yFract="0.88147546"
                           z3="2.90876"
                           zFract="0.22574382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.38086"
                           xFract="0.41759921"
                           y3="11.83891"
                           yFract="0.91879728"
                           z3="1.23985"
                           zFract="0.09622261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.66258"
                           xFract="0.90511261"
                           y3="3.69599"
                           yFract="0.28683937"
                           z3="3.00476"
                           zFract="0.23319421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.66973"
                           xFract="0.59523445"
                           y3="9.46487"
                           yFract="0.73455215"
                           z3="1.04072"
                           zFract="0.08076847"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.7690"
                           xFract="0.60293862"
                           y3="7.53341"
                           yFract="0.58465489"
                           z3="11.49824"
                           zFract="0.89235847"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.19711"
                           xFract="0.4033387"
                           y3="7.87817"
                           yFract="0.61141111"
                           z3="9.53609"
                           zFract="0.74007941"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.63906"
                           xFract="0.5928542"
                           y3="5.56032"
                           yFract="0.43152679"
                           z3="9.09282"
                           zFract="0.70567799"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.9582"
                           xFract="0.46240557"
                           y3="5.35601"
                           yFract="0.41567065"
                           z3="11.18849"
                           zFract="0.86831931"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.55982"
                           xFract="0.58670452"
                           y3="7.47427"
                           yFract="0.58006513"
                           z3="7.18655"
                           zFract="0.55773568"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.39068"
                           xFract="0.57357786"
                           y3="5.26787"
                           yFract="0.40883026"
                           z3="5.21288"
                           zFract="0.40456258"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50361"
                           xFract="0.42712563"
                           y3="5.44979"
                           yFract="0.42294875"
                           z3="7.24977"
                           zFract="0.56264208"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.74558"
                           xFract="0.60112103"
                           y3="6.9362"
                           yFract="0.53830645"
                           z3="2.56925"
                           zFract="0.19939504"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.57041"
                           xFract="0.43230986"
                           y3="7.54472"
                           yFract="0.58553264"
                           z3="0.97147"
                           zFract="0.0753941"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.65915"
                           xFract="0.59441335"
                           y3="5.05452"
                           yFract="0.39227253"
                           z3="0.42863"
                           zFract="0.03326523"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34527"
                           xFract="0.41483714"
                           y3="5.26361"
                           yFract="0.40849964"
                           z3="3.14514"
                           zFract="0.24408886"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.33545"
                           xFract="0.56929155"
                           y3="2.6270"
                           yFract="0.20387691"
                           z3="12.03646"
                           zFract="0.93412879"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.35497"
                           xFract="0.41558994"
                           y3="3.10413"
                           yFract="0.24090615"
                           z3="9.53103"
                           zFract="0.73968671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09105"
                           xFract="0.47271583"
                           y3="9.06017"
                           yFract="0.70314408"
                           z3="2.99017"
                           zFract="0.23206191"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.32348"
                           xFract="0.72357912"
                           y3="0.65454"
                           yFract="0.05079771"
                           z3="7.56739"
                           zFract="0.58729202"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.86149"
                           xFract="0.92054967"
                           y3="0.67141"
                           yFract="0.05210697"
                           z3="5.64332"
                           zFract="0.43796828"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49791"
                           xFract="0.73711633"
                           y3="2.73382"
                           yFract="0.21216703"
                           z3="5.57934"
                           zFract="0.4330029"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65992"
                           xFract="0.90490617"
                           y3="11.83539"
                           yFract="0.91852409"
                           z3="11.89158"
                           zFract="0.9228849"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.17979"
                           xFract="0.79003585"
                           y3="11.84892"
                           yFract="0.91957413"
                           z3="9.53032"
                           zFract="0.73963161"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.5591"
                           xFract="0.89708171"
                           y3="9.51677"
                           yFract="0.73858002"
                           z3="9.85543"
                           zFract="0.76486283"/>
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                           xFract="0.7587636"
                           y3="9.38045"
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                           z3="11.93064"
                           zFract="0.92591628"/>
                     <atom elementType="Cu"
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                           xFract="0.90808734"
                           y3="11.73184"
                           yFract="0.91048776"
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                     <atom elementType="Cu"
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                           xFract="0.7550741"
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                           yFract="0.92879788"
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                           xFract="0.94490082"
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                           yFract="0.92142664"
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                           zFract="0.26820175"/>
                     <atom elementType="Cu"
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                           xFract="0.7379219"
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                           yFract="0.89907158"
                           z3="1.07817"
                           zFract="0.0836749"/>
                     <atom elementType="Cu"
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                           x3="12.30235"
                           xFract="0.95476405"
                           y3="9.68924"
                           yFract="0.75196511"
                           z3="1.17522"
                           zFract="0.09120679"/>
                     <atom elementType="Cu"
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                           x3="9.92118"
                           xFract="0.76996558"
                           y3="9.3064"
                           yFract="0.72225357"
                           z3="2.98742"
                           zFract="0.23184849"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.19547"
                           xFract="0.94646928"
                           y3="7.34048"
                           yFract="0.56968192"
                           z3="11.67375"
                           zFract="0.90597949"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.38337"
                           xFract="0.72822707"
                           y3="7.57966"
                           yFract="0.58824427"
                           z3="9.59764"
                           zFract="0.7448562"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.51827"
                           xFract="0.89391296"
                           y3="5.29891"
                           yFract="0.41123922"
                           z3="9.82295"
                           zFract="0.76234212"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.35136"
                           xFract="0.72574283"
                           y3="5.3509"
                           yFract="0.41527407"
                           z3="11.40099"
                           zFract="0.88481106"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.52372"
                           xFract="0.89433593"
                           y3="7.54218"
                           yFract="0.58533551"
                           z3="7.85637"
                           zFract="0.60971925"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.34458"
                           xFract="0.72521665"
                           y3="7.00185"
                           yFract="0.54340144"
                           z3="5.30833"
                           zFract="0.41197029"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.69193"
                           xFract="0.90739041"
                           y3="5.70508"
                           yFract="0.44276137"
                           z3="5.52503"
                           zFract="0.428788"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.64633"
                           xFract="0.74863494"
                           y3="4.73835"
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                           y3="1.50149"
                           yFract="0.11652804"
                           z3="0.98488"
                           zFract="0.07643483"/>
                     <atom elementType="Cu"
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                           xFract="0.75383703"
                           y3="1.15304"
                           yFract="0.08948543"
                           z3="2.93761"
                           zFract="0.22798282"/>
                     <atom elementType="Cu"
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                           xFract="0.53917101"
                           y3="12.36084"
                           yFract="0.95930336"
                           z3="11.84793"
                           zFract="0.9194973"/>
                     <atom elementType="Cu"
                           id="a6"
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                           xFract="0.40913526"
                           y3="12.08832"
                           yFract="0.93815355"
                           z3="9.31505"
                           zFract="0.72292488"/>
                     <atom elementType="Cu"
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                           xFract="0.59175682"
                           y3="9.84853"
                           yFract="0.76432734"
                           z3="9.6319"
                           zFract="0.74751506"/>
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                           xFract="0.40164528"
                           y3="10.32856"
                           yFract="0.80158163"
                           z3="11.98934"
                           zFract="0.93047189"/>
                     <atom elementType="Cu"
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                           xFract="0.57784864"
                           y3="11.59914"
                           yFract="0.90018914"
                           z3="7.70144"
                           zFract="0.5976954"/>
                     <atom elementType="Cu"
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                           xFract="0.43517128"
                           y3="11.80978"
                           yFract="0.91653655"
                           z3="5.53776"
                           zFract="0.42977595"/>
                     <atom elementType="Cu"
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                           xFract="0.59879356"
                           y3="9.23022"
                           yFract="0.71634137"
                           z3="4.91545"
                           zFract="0.38147955"/>
                     <atom elementType="Cu"
                           id="a12"
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                           xFract="0.41510721"
                           y3="9.65394"
                           yFract="0.74922554"
                           z3="7.2262"
                           zFract="0.56081285"/>
                     <atom elementType="Cu"
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                           xFract="0.61156322"
                           y3="11.36184"
                           yFract="0.8817727"
                           z3="2.90465"
                           zFract="0.22542485"/>
                     <atom elementType="Cu"
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                           xFract="0.41771175"
                           y3="11.8368"
                           yFract="0.91863352"
                           z3="1.24498"
                           zFract="0.09662074"/>
                     <atom elementType="Cu"
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                           xFract="0.905139"
                           y3="3.6950"
                           yFract="0.28676254"
                           z3="3.00112"
                           zFract="0.23291172"/>
                     <atom elementType="Cu"
                           id="a16"
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                           xFract="0.59498222"
                           y3="9.46753"
                           yFract="0.73475859"
                           z3="1.04111"
                           zFract="0.08079874"/>
                     <atom elementType="Cu"
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                           xFract="0.60259093"
                           y3="7.53127"
                           yFract="0.58448881"
                           z3="11.4954"
                           zFract="0.89213806"/>
                     <atom elementType="Cu"
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                           xFract="0.40379348"
                           y3="7.87959"
                           yFract="0.61152132"
                           z3="9.53074"
                           zFract="0.7396642"/>
                     <atom elementType="Cu"
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                           xFract="0.59293414"
                           y3="5.56088"
                           yFract="0.43157025"
                           z3="9.09549"
                           zFract="0.70588521"/>
                     <atom elementType="Cu"
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                           xFract="0.46256622"
                           y3="5.35641"
                           yFract="0.41570169"
                           z3="11.1906"
                           zFract="0.86848306"/>
                     <atom elementType="Cu"
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                           xFract="0.58678446"
                           y3="7.47579"
                           yFract="0.5801831"
                           z3="7.18346"
                           zFract="0.55749587"/>
                     <atom elementType="Cu"
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                           xFract="0.57387587"
                           y3="5.26276"
                           yFract="0.40843368"
                           z3="5.21067"
                           zFract="0.40439106"/>
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                           xFract="0.42702551"
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                           yFract="0.42314122"
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                           zFract="0.56288422"/>
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                           xFract="0.60107059"
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                           z3="2.5747"
                           zFract="0.199818"/>
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                           xFract="0.43243636"
                           y3="7.54792"
                           yFract="0.58578098"
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                           zFract="0.07508988"/>
                     <atom elementType="Cu"
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                           xFract="0.59424804"
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                           yFract="0.39234548"
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                           zFract="0.03302309"/>
                     <atom elementType="Cu"
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                           xFract="0.41469123"
                           y3="5.26461"
                           yFract="0.40857725"
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                           zFract="0.2443116"/>
                     <atom elementType="Cu"
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                           xFract="0.56954068"
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                           yFract="0.20388856"
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                           zFract="0.93397823"/>
                     <atom elementType="Cu"
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                           y3="3.10054"
                           yFract="0.24062753"
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                     <atom elementType="Cu"
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                           xFract="0.47253267"
                           y3="9.06299"
                           yFract="0.70336294"
                           z3="2.99065"
                           zFract="0.23209916"/>
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                           xFract="0.72336259"
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                           yFract="0.05097156"
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                           xFract="0.92027571"
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                           yFract="0.05233901"
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                           xFract="0.73709615"
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                           yFract="0.21257137"
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                           zFract="0.43217017"/>
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                           xFract="0.90490229"
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                           yFract="0.91878098"
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                           zFract="0.9229175"/>
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                           zFract="0.74018418"/>
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                           xFract="0.8971632"
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                           zFract="0.92568113"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="9.84489"
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                           yFract="0.80116487"
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                           yFract="0.70357558"
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                           yFract="0.05113764"
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                           z3="9.86058"
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                           xFract="0.75889941"
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                           xFract="0.90843424"
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                           yFract="0.91103567"
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                           xFract="0.75491112"
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                           xFract="0.90087054"
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                           z3="7.69695"
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                           xFract="0.94470292"
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                           yFract="0.92159893"
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                           xFract="0.73779773"
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                     <atom elementType="Cu"
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                           yFract="0.7514692"
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                     <atom elementType="Cu"
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                           yFract="0.72200988"
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                           xFract="0.94647782"
                           y3="7.34105"
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                           xFract="0.89364056"
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                           xFract="0.72699233"
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                           xFract="0.89517565"
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                           xFract="0.77395076"
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                  </property>
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               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="1.11402"
                           xFract="0.08645716"
                           y3="0.99947"
                           yFract="0.07756713"
                           z3="3.48824"
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                           x3="10.05731"
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                           z3="0.72323"
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                     <atom elementType="Cu"
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                           x3="11.83571"
                           xFract="0.91854893"
                           y3="1.49634"
                           yFract="0.11612835"
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                     <atom elementType="Cu"
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                           yFract="0.08948543"
                           z3="2.94178"
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                           y3="12.35238"
                           yFract="0.95864679"
                           z3="11.85352"
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                     <atom elementType="Cu"
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                           xFract="0.40914923"
                           y3="12.09332"
                           yFract="0.93854159"
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                           xFract="0.59184762"
                           y3="9.8413"
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                           y3="10.31782"
                           yFract="0.80074812"
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                     <atom elementType="Cu"
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                           xFract="0.43569591"
                           y3="11.80414"
                           yFract="0.91609884"
                           z3="5.54428"
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                           xFract="0.59915832"
                           y3="9.22742"
                           yFract="0.71612407"
                           z3="4.91874"
                           zFract="0.38173488"/>
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                           xFract="0.41431949"
                           y3="9.66645"
                           yFract="0.75019642"
                           z3="7.21667"
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                           y3="11.37003"
                           yFract="0.88240831"
                           z3="2.89699"
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                           xFract="0.41798027"
                           y3="11.83203"
                           yFract="0.91826333"
                           z3="1.2556"
                           zFract="0.09744494"/>
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                           y3="3.69336"
                           yFract="0.28663527"
                           z3="2.99448"
                           zFract="0.2323964"/>
                     <atom elementType="Cu"
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                           y3="9.47285"
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                           yFract="0.40764207"
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                           y3="5.45733"
                           yFract="0.42353392"
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                           y3="6.92943"
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                           y3="7.55411"
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                           y3="5.0574"
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                           zFract="0.03256288"/>
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                           xFract="0.41439554"
                           y3="5.26668"
                           yFract="0.4087379"
                           z3="3.15383"
                           zFract="0.24476328"/>
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                           xFract="0.57002728"
                           y3="2.62745"
                           yFract="0.20391184"
                           z3="12.03043"
                           zFract="0.93366081"/>
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                           xFract="0.414848"
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                           yFract="0.24010523"
                           z3="9.5213"
                           zFract="0.73893158"/>
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                           xFract="0.47213299"
                           y3="9.06838"
                           yFract="0.70378125"
                           z3="2.99191"
                           zFract="0.23219695"/>
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                           xFract="0.72289849"
                           y3="0.66099"
                           yFract="0.05129829"
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                           zFract="0.58708635"/>
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                           xFract="0.91974565"
                           y3="0.68026"
                           yFract="0.0527938"
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                           zFract="0.43779909"/>
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                           xFract="0.73704725"
                           y3="2.75004"
                           yFract="0.21342584"
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                           zFract="0.43046511"/>
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                           xFract="0.90489919"
                           y3="11.84548"
                           yFract="0.91930716"
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                           zFract="0.92300054"/>
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                           yFract="0.91877244"
                           z3="9.55148"
                           zFract="0.7412738"/>
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                     <atom elementType="Cu"
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                           yFract="0.56975022"
                           z3="11.67396"
                           zFract="0.90599579"/>
                     <atom elementType="Cu"
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                           xFract="0.72909396"
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                           y3="5.34519"
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                     <atom elementType="Cu"
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                           xFract="0.89560249"
                           y3="7.5306"
                           yFract="0.58443681"
                           z3="7.84917"
                           zFract="0.60916047"/>
                     <atom elementType="Cu"
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                           xFract="0.72592521"
                           y3="7.0091"
                           yFract="0.5439641"
                           z3="5.30485"
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                     <atom elementType="Cu"
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                           xFract="0.90704738"
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                           yFract="0.44216301"
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                           yFract="0.06206954"
                           z3="12.11628"
                           zFract="0.94032348"/>
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                           xFract="0.89011016"
                           y3="2.9156"
                           yFract="0.22627466"
                           z3="7.44717"
                           zFract="0.57796195"/>
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                           xFract="0.55645748"
                           y3="0.97835"
                           yFract="0.07592805"
                           z3="9.95432"
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                           xFract="0.35631119"
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                           xFract="0.0859271"
                           y3="9.43511"
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                           z3="12.06647"
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                           xFract="0.12217636"
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                           yFract="0.57631588"
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                           xFract="0.25171387"
                           y3="11.50441"
                           yFract="0.89283731"
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                           yFract="0.43166726"
                           z3="9.10389"
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                           xFract="0.46298453"
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                           yFract="0.4157824"
                           z3="11.19762"
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                           xFract="0.58698779"
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                           yFract="0.58053078"
                           z3="7.17406"
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                           xFract="0.57479476"
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                           yFract="0.40725093"
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                           zFract="0.40387031"/>
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                           xFract="0.42673293"
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                           yFract="0.42373492"
                           z3="7.26206"
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                           xFract="0.60092624"
                           y3="6.92751"
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                           xFract="0.43282906"
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                           yFract="0.5864911"
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                           xFract="0.59372264"
                           y3="5.05842"
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                           xFract="0.41424576"
                           y3="5.26774"
                           yFract="0.40882017"
                           z3="3.15676"
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                           xFract="0.57026399"
                           y3="2.62759"
                           yFract="0.2039227"
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                           xFract="0.41459034"
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                           yFract="0.23986309"
                           z3="9.51774"
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                     <atom elementType="Cu"
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                           xFract="0.47191724"
                           y3="9.07095"
                           yFract="0.7039807"
                           z3="2.99269"
                           zFract="0.23225748"/>
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                           xFract="0.72265558"
                           y3="0.66299"
                           yFract="0.0514535"
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                           xFract="0.91948954"
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                           z3="5.64012"
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                           xFract="0.73701854"
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                           yFract="0.21387441"
                           z3="5.53543"
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                           xFract="0.90489996"
                           y3="11.84892"
                           yFract="0.91957413"
                           z3="11.8937"
                           zFract="0.92304943"/>
                     <atom elementType="Cu"
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                           xFract="0.78880731"
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                           z3="9.55837"
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                           xFract="0.89744647"
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                           xFract="0.75474427"
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                           yFract="0.92692364"
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                           xFract="0.74062422"
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                           xFract="0.94445923"
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                           xFract="0.95344238"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
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                     <bond atomRefs2="a86 a95" order="S"/>
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                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
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                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
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                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
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                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.11211"
                           xFract="0.08630893"
                           y3="1.01643"
                           yFract="0.07888337"
                           z3="3.49399"
                           zFract="0.27116251"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.05783"
                           xFract="0.78057075"
                           y3="3.51852"
                           yFract="0.27306624"
                           z3="0.72073"
                           zFract="0.05593461"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83538"
                           xFract="0.91852332"
                           y3="1.49085"
                           yFract="0.11570228"
                           z3="1.00273"
                           zFract="0.07782014"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.73409"
                           xFract="0.75544585"
                           y3="1.1530"
                           yFract="0.08948233"
                           z3="2.94617"
                           zFract="0.22864714"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.96339"
                           xFract="0.54041662"
                           y3="12.34302"
                           yFract="0.95792038"
                           z3="11.85863"
                           zFract="0.92032771"/>
                     <atom elementType="Cu"
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                           x3="5.27208"
                           xFract="0.40915699"
                           y3="12.09778"
                           yFract="0.93888773"
                           z3="9.30822"
                           zFract="0.72239481"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.62663"
                           xFract="0.59188953"
                           y3="9.83434"
                           yFract="0.76322607"
                           z3="9.64323"
                           zFract="0.74839436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.18077"
                           xFract="0.40207058"
                           y3="10.30714"
                           yFract="0.79991926"
                           z3="11.99803"
                           zFract="0.9311463"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.45434"
                           xFract="0.5785184"
                           y3="11.57821"
                           yFract="0.8985648"
                           z3="7.68849"
                           zFract="0.59669038"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.62112"
                           xFract="0.43624538"
                           y3="11.79794"
                           yFract="0.91561767"
                           z3="5.55099"
                           zFract="0.43080271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.72495"
                           xFract="0.59951997"
                           y3="9.22473"
                           yFract="0.7159153"
                           z3="4.9222"
                           zFract="0.38200341"/>
                     <atom elementType="Cu"
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                           x3="5.32839"
                           xFract="0.41352711"
                           y3="9.67876"
                           yFract="0.75115178"
                           z3="7.20728"
                           zFract="0.5593445"/>
                     <atom elementType="Cu"
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                           x3="7.8744"
                           xFract="0.61111853"
                           y3="11.37897"
                           yFract="0.88310213"
                           z3="2.89019"
                           zFract="0.22430263"/>
                     <atom elementType="Cu"
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                           x3="5.38982"
                           xFract="0.41829458"
                           y3="11.82671"
                           yFract="0.91785046"
                           z3="1.26659"
                           zFract="0.09829785"/>
                     <atom elementType="Cu"
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                           x3="11.66602"
                           xFract="0.90537958"
                           y3="3.69221"
                           yFract="0.28654602"
                           z3="2.98873"
                           zFract="0.23195015"/>
                     <atom elementType="Cu"
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                           x3="7.65379"
                           xFract="0.59399737"
                           y3="9.47814"
                           yFract="0.73558201"
                           z3="1.04199"
                           zFract="0.08086704"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.74527"
                           xFract="0.60109697"
                           y3="7.52236"
                           yFract="0.58379732"
                           z3="11.48392"
                           zFract="0.89124712"/>
                     <atom elementType="Cu"
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                           x3="5.22636"
                           xFract="0.40560874"
                           y3="7.88543"
                           yFract="0.61197455"
                           z3="9.50847"
                           zFract="0.73793587"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.64399"
                           xFract="0.59323681"
                           y3="5.56239"
                           yFract="0.43168744"
                           z3="9.10681"
                           zFract="0.70676373"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.96719"
                           xFract="0.46310327"
                           y3="5.35778"
                           yFract="0.41580802"
                           z3="11.20015"
                           zFract="0.86922422"/>
                     <atom elementType="Cu"
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                           x3="7.56418"
                           xFract="0.58704289"
                           y3="7.48173"
                           yFract="0.58064409"
                           z3="7.1709"
                           zFract="0.55652111"/>
                     <atom elementType="Cu"
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                           x3="7.41032"
                           xFract="0.57510209"
                           y3="5.24255"
                           yFract="0.40686521"
                           z3="5.20176"
                           zFract="0.40369957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49735"
                           xFract="0.4266398"
                           y3="5.46256"
                           yFract="0.42393981"
                           z3="7.26503"
                           zFract="0.56382638"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.74248"
                           xFract="0.60088045"
                           y3="6.92575"
                           yFract="0.53749545"
                           z3="2.59794"
                           zFract="0.20162162"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.57885"
                           xFract="0.43296487"
                           y3="7.55992"
                           yFract="0.58671228"
                           z3="0.95252"
                           zFract="0.07392343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.64785"
                           xFract="0.59353638"
                           y3="5.05947"
                           yFract="0.39265669"
                           z3="0.41411"
                           zFract="0.03213836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33572"
                           xFract="0.41409598"
                           y3="5.26882"
                           yFract="0.40890398"
                           z3="3.15971"
                           zFract="0.24521961"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.35097"
                           xFract="0.57049603"
                           y3="2.62773"
                           yFract="0.20393357"
                           z3="12.02605"
                           zFract="0.93332089"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.33869"
                           xFract="0.41432647"
                           y3="3.08776"
                           yFract="0.2396357"
                           z3="9.51401"
                           zFract="0.73836582"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07786"
                           xFract="0.47169218"
                           y3="9.07343"
                           yFract="0.70417317"
                           z3="2.99357"
                           zFract="0.23232578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.30838"
                           xFract="0.72240723"
                           y3="0.66493"
                           yFract="0.05160406"
                           z3="7.56375"
                           zFract="0.58700952"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.84462"
                           xFract="0.91924042"
                           y3="0.68598"
                           yFract="0.05323772"
                           z3="5.63897"
                           zFract="0.43763068"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49627"
                           xFract="0.73698905"
                           y3="2.76177"
                           yFract="0.21433618"
                           z3="5.52411"
                           zFract="0.4287166"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65986"
                           xFract="0.90490152"
                           y3="11.85238"
                           yFract="0.91984266"
                           z3="11.89438"
                           zFract="0.92310221"/>
                     <atom elementType="Cu"
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                           xFract="0.78846428"
                           y3="11.83225"
                           yFract="0.9182804"
                           z3="9.56513"
                           zFract="0.74233315"/>
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                           x3="11.56516"
                           xFract="0.89755201"
                           y3="9.5014"
                           yFract="0.73738718"
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                           zFract="0.76585622"/>
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                           yFract="0.7283202"
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                           y3="11.7494"
                           yFract="0.91185056"
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                           yFract="0.92179373"
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                           yFract="0.9004274"
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                     <atom elementType="Cu"
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                           x3="12.28059"
                           xFract="0.95307529"
                           y3="9.67426"
                           yFract="0.75080254"
                           z3="1.20649"
                           zFract="0.0936336"/>
                     <atom elementType="Cu"
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                           x3="9.91485"
                           xFract="0.76947432"
                           y3="9.29982"
                           yFract="0.7217429"
                           z3="2.99442"
                           zFract="0.23239174"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.19517"
                           xFract="0.946446"
                           y3="7.34205"
                           yFract="0.56980377"
                           z3="11.67444"
                           zFract="0.90603304"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.40251"
                           xFract="0.7297125"
                           y3="7.59598"
                           yFract="0.58951084"
                           z3="9.61352"
                           zFract="0.74608862"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.50958"
                           xFract="0.89323855"
                           y3="5.29444"
                           yFract="0.41089231"
                           z3="9.8329"
                           zFract="0.76311432"/>
                     <atom elementType="Cu"
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                           x3="9.39183"
                           xFract="0.72888364"
                           y3="5.34107"
                           yFract="0.41451118"
                           z3="11.39528"
                           zFract="0.88436792"/>
                     <atom elementType="Cu"
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                           x3="11.55119"
                           xFract="0.89646783"
                           y3="7.52282"
                           yFract="0.58383302"
                           z3="7.8445"
                           zFract="0.60879804"/>
                     <atom elementType="Cu"
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                           x3="9.36011"
                           xFract="0.72642191"
                           y3="7.01443"
                           yFract="0.54437775"
                           z3="5.30243"
                           zFract="0.4115124"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.68411"
                           xFract="0.90678352"
                           y3="5.69223"
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                           yFract="0.27291257"
                           z3="0.7196"
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                           xFract="0.91851789"
                           y3="1.48796"
                           yFract="0.115478"
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                     <atom elementType="Cu"
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                           xFract="0.75583466"
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                           yFract="0.08947767"
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                           zFract="0.22882487"/>
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                           xFract="0.5407193"
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                           yFract="0.95753311"
                           z3="11.86101"
                           zFract="0.92051242"/>
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                           xFract="0.40915854"
                           y3="12.0998"
                           yFract="0.9390445"
                           z3="9.30639"
                           zFract="0.72225279"/>
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                           xFract="0.59189031"
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                           yFract="0.76296453"
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                           xFract="0.40219708"
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                           yFract="0.79950871"
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                           zFract="0.93127591"/>
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                           xFract="0.57866741"
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                           yFract="0.89813873"
                           z3="7.68467"
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                           xFract="0.43652709"
                           y3="11.79468"
                           yFract="0.91536466"
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                           zFract="0.4310658"/>
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                           xFract="0.59969925"
                           y3="9.22343"
                           yFract="0.71581441"
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                           zFract="0.38214077"/>
                     <atom elementType="Cu"
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                           xFract="0.4131282"
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                           yFract="0.75162131"
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                           zFract="0.55898828"/>
                     <atom elementType="Cu"
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                           xFract="0.61102695"
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                           yFract="0.88346999"
                           z3="2.88712"
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                     <atom elementType="Cu"
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                           xFract="0.41846532"
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                           yFract="0.91763315"
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                           zFract="0.09873013"/>
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                           xFract="0.90547426"
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                           yFract="0.28651652"
                           z3="2.9862"
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                     <atom elementType="Cu"
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                           yFract="0.73578457"
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                     <atom elementType="Cu"
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                           xFract="0.58709256"
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                     <atom elementType="Cu"
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                           xFract="0.57540709"
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                           xFract="0.60083466"
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                           xFract="0.59334468"
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                           xFract="0.41394542"
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                           xFract="0.47145857"
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                           xFract="0.73695723"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           yFract="0.70453715"
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                           yFract="0.91783493"
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                     <atom elementType="Cu"
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                           xFract="0.8977732"
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                           yFract="0.72843739"
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                           z3="7.6442"
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                           yFract="0.92545607"
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                           yFract="0.76531063"
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                           xFract="0.94400599"
                           y3="11.87859"
                           yFract="0.92187677"
                           z3="3.44357"
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                     <atom elementType="Cu"
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                           xFract="0.73755869"
                           y3="11.60958"
                           yFract="0.90099937"
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                     <atom elementType="Cu"
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                           xFract="0.95230309"
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                           yFract="0.75041062"
                           z3="1.21959"
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                     <atom elementType="Cu"
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                           xFract="0.76933152"
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                           zFract="0.23257335"/>
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                           xFract="0.94639322"
                           y3="7.34282"
                           yFract="0.56986353"
                           z3="11.67518"
                           zFract="0.90609047"/>
                     <atom elementType="Cu"
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                           xFract="0.73035897"
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                           z3="9.61964"
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                           xFract="0.89298166"
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                           xFract="0.73014012"
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                           z3="11.39346"
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                           xFract="0.8973448"
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                           xFract="0.7269349"
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                           xFract="0.74655892"
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                           xFract="0.93286688"
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                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.11002"
                           xFract="0.08614673"
                           y3="1.04323"
                           yFract="0.08096327"
                           z3="3.50155"
                           zFract="0.27174922"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.05867"
                           xFract="0.78063594"
                           y3="3.51242"
                           yFract="0.27259283"
                           z3="0.71771"
                           zFract="0.05570023"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83538"
                           xFract="0.91852332"
                           y3="1.48183"
                           yFract="0.11500226"
                           z3="1.01553"
                           zFract="0.07881352"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.74881"
                           xFract="0.75658824"
                           y3="1.15268"
                           yFract="0.0894575"
                           z3="2.95328"
                           zFract="0.22919894"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.97494"
                           xFract="0.541313"
                           y3="12.32747"
                           yFract="0.95671357"
                           z3="11.8654"
                           zFract="0.92085312"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27211"
                           xFract="0.40915932"
                           y3="12.10341"
                           yFract="0.93932466"
                           z3="9.30262"
                           zFract="0.72196021"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.62616"
                           xFract="0.59185305"
                           y3="9.82449"
                           yFract="0.76246163"
                           z3="9.65215"
                           zFract="0.74908662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.18595"
                           xFract="0.40247259"
                           y3="10.2914"
                           yFract="0.79869771"
                           z3="12.00244"
                           zFract="0.93148856"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.45983"
                           xFract="0.57894447"
                           y3="11.56151"
                           yFract="0.89726874"
                           z3="7.67643"
                           zFract="0.59575442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.63208"
                           xFract="0.43709596"
                           y3="11.78792"
                           yFract="0.91484003"
                           z3="5.56117"
                           zFract="0.43159276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.73186"
                           xFract="0.60005625"
                           y3="9.22086"
                           yFract="0.71561496"
                           z3="4.92754"
                           zFract="0.38241783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.31287"
                           xFract="0.41232263"
                           y3="9.69661"
                           yFract="0.75253709"
                           z3="7.19379"
                           zFract="0.55829757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.87119"
                           xFract="0.61086941"
                           y3="11.39374"
                           yFract="0.8842484"
                           z3="2.8817"
                           zFract="0.22364374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.39663"
                           xFract="0.4188231"
                           y3="11.81819"
                           yFract="0.91718923"
                           z3="1.28331"
                           zFract="0.09959546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.67019"
                           xFract="0.90570321"
                           y3="3.69144"
                           yFract="0.28648626"
                           z3="2.98183"
                           zFract="0.23141466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.6448"
                           xFract="0.59329967"
                           y3="9.4859"
                           yFract="0.73618425"
                           z3="1.04187"
                           zFract="0.08085772"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.73026"
                           xFract="0.59993207"
                           y3="7.5159"
                           yFract="0.58329597"
                           z3="11.47617"
                           zFract="0.89064565"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.24364"
                           xFract="0.40694981"
                           y3="7.89001"
                           yFract="0.61232999"
                           z3="9.49091"
                           zFract="0.73657307"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.64671"
                           xFract="0.5934479"
                           y3="5.56267"
                           yFract="0.43170917"
                           z3="9.11586"
                           zFract="0.70746609"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.97102"
                           xFract="0.46340051"
                           y3="5.35876"
                           yFract="0.41588407"
                           z3="11.20816"
                           zFract="0.86984586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56586"
                           xFract="0.58717328"
                           y3="7.48597"
                           yFract="0.58097315"
                           z3="7.16136"
                           zFract="0.55578073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.42189"
                           xFract="0.57600001"
                           y3="5.22835"
                           yFract="0.40576318"
                           z3="5.19555"
                           zFract="0.40321763"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49399"
                           xFract="0.42637904"
                           y3="5.47079"
                           yFract="0.42457853"
                           z3="7.27357"
                           zFract="0.56448915"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.74069"
                           xFract="0.60074153"
                           y3="6.92147"
                           yFract="0.53716328"
                           z3="2.61659"
                           zFract="0.20306901"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.58437"
                           xFract="0.43339327"
                           y3="7.56769"
                           yFract="0.5873153"
                           z3="0.94214"
                           zFract="0.07311785"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.64022"
                           xFract="0.59294423"
                           y3="5.06291"
                           yFract="0.39292367"
                           z3="0.40692"
                           zFract="0.03158036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32987"
                           xFract="0.41364197"
                           y3="5.27217"
                           yFract="0.40916397"
                           z3="3.16867"
                           zFract="0.24591498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.35963"
                           xFract="0.57116812"
                           y3="2.62815"
                           yFract="0.20396616"
                           z3="12.01895"
                           zFract="0.93276987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.32802"
                           xFract="0.41349839"
                           y3="3.08016"
                           yFract="0.23904588"
                           z3="9.50177"
                           zFract="0.73741589"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06855"
                           xFract="0.47096964"
                           y3="9.08033"
                           yFract="0.70470867"
                           z3="2.99673"
                           zFract="0.23257102"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.29868"
                           xFract="0.72165443"
                           y3="0.67056"
                           yFract="0.052041"
                           z3="7.56299"
                           zFract="0.58695054"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.8355"
                           xFract="0.91853263"
                           y3="0.69429"
                           yFract="0.05388264"
                           z3="5.63474"
                           zFract="0.4373024"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.4950"
                           xFract="0.73689049"
                           y3="2.78046"
                           yFract="0.21578668"
                           z3="5.48964"
                           zFract="0.42604144"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65993"
                           xFract="0.90490695"
                           y3="11.8628"
                           yFract="0.92065134"
                           z3="11.89671"
                           zFract="0.92328303"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.14509"
                           xFract="0.78734284"
                           y3="11.82391"
                           yFract="0.91763315"
                           z3="9.58438"
                           zFract="0.74382711"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.56948"
                           xFract="0.89788728"
                           y3="9.49229"
                           yFract="0.73668017"
                           z3="9.8759"
                           zFract="0.76645147"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.78137"
                           xFract="0.75911516"
                           y3="9.38685"
                           yFract="0.72849715"
                           z3="11.90825"
                           zFract="0.92417863"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.71837"
                           xFract="0.90944238"
                           y3="11.75928"
                           yFract="0.91261733"
                           z3="7.64899"
                           zFract="0.59362485"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.72073"
                           xFract="0.754409"
                           y3="11.91828"
                           yFract="0.92495704"
                           z3="5.00458"
                           zFract="0.38839678"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.58583"
                           xFract="0.89915618"
                           y3="9.85622"
                           yFract="0.76492414"
                           z3="5.30147"
                           zFract="0.41143789"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.5507"
                           xFract="0.74121327"
                           y3="9.80575"
                           yFract="0.76100725"
                           z3="7.66854"
                           zFract="0.59514209"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.16148"
                           xFract="0.94383137"
                           y3="11.87893"
                           yFract="0.92190316"
                           z3="3.44129"
                           zFract="0.26707255"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.50322"
                           xFract="0.73752843"
                           y3="11.6133"
                           yFract="0.90128807"
                           z3="1.06477"
                           zFract="0.08263495"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.26544"
                           xFract="0.95189953"
                           y3="9.66688"
                           yFract="0.75022979"
                           z3="1.22622"
                           zFract="0.09516481"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.91227"
                           xFract="0.76927409"
                           y3="9.29807"
                           yFract="0.72160709"
                           z3="2.9978"
                           zFract="0.23265406"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.19402"
                           xFract="0.94635675"
                           y3="7.34324"
                           yFract="0.56989612"
                           z3="11.67565"
                           zFract="0.90612695"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.41513"
                           xFract="0.73069191"
                           y3="7.60554"
                           yFract="0.59025277"
                           z3="9.62262"
                           zFract="0.74679485"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.50469"
                           xFract="0.89285904"
                           y3="5.29109"
                           yFract="0.41063232"
                           z3="9.83757"
                           zFract="0.76347675"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.41605"
                           xFract="0.73076331"
                           y3="5.33421"
                           yFract="0.41397879"
                           z3="11.3927"
                           zFract="0.88416769"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.56817"
                           xFract="0.89778561"
                           y3="7.51116"
                           yFract="0.5829281"
                           z3="7.83774"
                           zFract="0.60827341"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.3701"
                           xFract="0.72719721"
                           y3="7.02316"
                           yFract="0.54505527"
                           z3="5.2986"
                           zFract="0.41121516"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.6784"
                           xFract="0.90634037"
                           y3="5.68457"
                           yFract="0.44116962"
                           z3="5.49565"
                           zFract="0.42650787"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.61567"
                           xFract="0.74625547"
                           y3="4.7599"
                           yFract="0.36940759"
                           z3="7.7259"
                           zFract="0.5995937"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.01856"
                           xFract="0.9327396"
                           y3="7.51053"
                           yFract="0.58287921"
                           z3="3.15223"
                           zFract="0.2446391"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.96799"
                           xFract="0.77359842"
                           y3="7.32788"
                           yFract="0.56870406"
                           z3="0.88082"
                           zFract="0.06835891"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.58564"
                           xFract="0.9767497"
                           y3="5.48948"
                           yFract="0.42602902"
                           z3="1.21047"
                           zFract="0.09394248"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.66813"
                           xFract="0.7503268"
                           y3="5.48691"
                           yFract="0.42582957"
                           z3="3.11739"
                           zFract="0.24193523"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.90158"
                           xFract="0.92366099"
                           y3="3.44593"
                           yFract="0.26743265"
                           z3="11.70444"
                           zFract="0.90836129"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.3688"
                           xFract="0.72709632"
                           y3="2.55007"
                           yFract="0.19790651"
                           z3="10.30186"
                           zFract="0.79950949"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.84778"
                           xFract="0.91948566"
                           y3="1.00602"
                           yFract="0.07807547"
                           z3="9.70223"
                           zFract="0.75297325"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.62736"
                           xFract="0.74716272"
                           y3="0.79613"
                           yFract="0.06178627"
                           z3="12.12391"
                           zFract="0.94091563"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.47503"
                           xFract="0.89055718"
                           y3="2.91493"
                           yFract="0.22622266"
                           z3="7.47557"
                           zFract="0.58016602"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.16876"
                           xFract="0.55635503"
                           y3="0.97046"
                           yFract="0.07531572"
                           z3="9.92017"
                           zFract="0.76988719"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.60436"
                           xFract="0.3573364"
                           y3="0.45726"
                           yFract="0.03548716"
                           z3="11.13799"
                           zFract="0.86440009"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.0367"
                           xFract="0.39088955"
                           y3="7.71855"
                           yFract="0.59902328"
                           z3="5.29456"
                           zFract="0.41090162"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.66038"
                           xFract="0.05125095"
                           y3="5.29741"
                           yFract="0.4111228"
                           z3="7.67613"
                           zFract="0.59573114"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.12478"
                           xFract="0.08729223"
                           y3="9.43258"
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                           xFract="0.59954714"
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                           yFract="0.58313997"
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                           yFract="0.43170219"
                           z3="9.11896"
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                           yFract="0.41591123"
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                           xFract="0.58720432"
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                           xFract="0.42629988"
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                     <atom elementType="Cu"
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                           xFract="0.60069419"
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                           yFract="0.53707714"
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                           yFract="0.58749302"
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                           xFract="0.41349063"
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                           yFract="0.40925244"
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                           xFract="0.57138387"
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                           yFract="0.20397781"
                           z3="12.01646"
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                           xFract="0.41321124"
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                           yFract="0.23888135"
                           z3="9.49736"
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                           xFract="0.47071742"
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                           yFract="0.70487242"
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                           xFract="0.72140841"
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                     <atom elementType="Cu"
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                           xFract="0.91830834"
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                           xFract="0.89891792"
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                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
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                     <bond atomRefs2="a98 a140" order="S"/>
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                     <bond atomRefs2="a103 a104" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.10901"
                           xFract="0.08606834"
                           y3="1.06169"
                           yFract="0.08239592"
                           z3="3.5060"
                           zFract="0.27209458"/>
                     <atom elementType="Cu"
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                           x3="10.05958"
                           xFract="0.78070656"
                           y3="3.5080"
                           yFract="0.2722498"
                           z3="0.71651"
                           zFract="0.0556071"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83575"
                           xFract="0.91855203"
                           y3="1.47525"
                           yFract="0.11449159"
                           z3="1.02362"
                           zFract="0.07944137"/>
                     <atom elementType="Cu"
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                           x3="9.75798"
                           xFract="0.75729991"
                           y3="1.15213"
                           yFract="0.08941481"
                           z3="2.95847"
                           zFract="0.22960173"/>
                     <atom elementType="Cu"
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                           x3="6.98239"
                           xFract="0.54189118"
                           y3="12.31625"
                           yFract="0.95584281"
                           z3="11.86934"
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                           xFract="0.40915466"
                           y3="12.10644"
                           yFract="0.93955982"
                           z3="9.29872"
                           zFract="0.72165753"/>
                     <atom elementType="Cu"
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                           x3="7.62499"
                           xFract="0.59176225"
                           y3="9.8184"
                           yFract="0.761989"
                           z3="9.65825"
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                           x3="5.18987"
                           xFract="0.40277681"
                           y3="10.28118"
                           yFract="0.79790455"
                           z3="12.00437"
                           zFract="0.93163834"/>
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                           x3="7.46304"
                           xFract="0.57919359"
                           y3="11.55007"
                           yFract="0.8963809"
                           z3="7.66745"
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                           xFract="0.43766561"
                           y3="11.78103"
                           yFract="0.91430531"
                           z3="5.56791"
                           zFract="0.43211584"/>
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                           x3="7.73642"
                           xFract="0.60041014"
                           y3="9.21835"
                           yFract="0.71542016"
                           z3="4.93112"
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                           xFract="0.41150386"
                           y3="9.70795"
                           yFract="0.75341717"
                           z3="7.18536"
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                           y3="11.40444"
                           yFract="0.88507881"
                           z3="2.87726"
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                           xFract="0.4191863"
                           y3="11.81256"
                           yFract="0.9167523"
                           z3="1.29429"
                           zFract="0.1004476"/>
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                           x3="11.67378"
                           xFract="0.90598182"
                           y3="3.69152"
                           yFract="0.28649247"
                           z3="2.97835"
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                     <atom elementType="Cu"
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                           xFract="0.59286118"
                           y3="9.49089"
                           yFract="0.73657152"
                           z3="1.04138"
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                           x3="7.72041"
                           xFract="0.59916763"
                           y3="7.51198"
                           yFract="0.58299174"
                           z3="11.47187"
                           zFract="0.89031194"/>
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                           xFract="0.40782445"
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                           yFract="0.61257446"
                           z3="9.4789"
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                           xFract="0.59358372"
                           y3="5.56238"
                           yFract="0.43168667"
                           z3="9.12209"
                           zFract="0.70794959"/>
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                           xFract="0.46355262"
                           y3="5.35948"
                           yFract="0.41593995"
                           z3="11.21374"
                           zFract="0.87027892"/>
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                           y3="7.48867"
                           yFract="0.58118269"
                           z3="7.15502"
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                           xFract="0.57655957"
                           y3="5.21969"
                           yFract="0.40509109"
                           z3="5.19191"
                           zFract="0.40293513"/>
                     <atom elementType="Cu"
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                           x3="5.49201"
                           xFract="0.42622537"
                           y3="5.47657"
                           yFract="0.4250271"
                           z3="7.2789"
                           zFract="0.56490281"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.73944"
                           xFract="0.60064452"
                           y3="6.91942"
                           yFract="0.53700419"
                           z3="2.62939"
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                           id="a25"
                           x3="5.58829"
                           xFract="0.4336975"
                           y3="7.57211"
                           yFract="0.58765833"
                           z3="0.93576"
                           zFract="0.07262271"/>
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                           id="a26"
                           x3="7.63475"
                           xFract="0.59251971"
                           y3="5.0655"
                           yFract="0.39312467"
                           z3="0.40288"
                           zFract="0.03126682"/>
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                           id="a27"
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                           xFract="0.41333852"
                           y3="5.27446"
                           yFract="0.40934169"
                           z3="3.17468"
                           zFract="0.24638141"/>
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                           id="a28"
                           x3="7.36514"
                           xFract="0.57159574"
                           y3="2.62845"
                           yFract="0.20398945"
                           z3="12.01391"
                           zFract="0.93237872"/>
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                           id="a29"
                           x3="5.32055"
                           xFract="0.41291866"
                           y3="3.07613"
                           yFract="0.23873312"
                           z3="9.49281"
                           zFract="0.73672052"/>
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                           id="a30"
                           x3="6.06199"
                           xFract="0.47046053"
                           y3="9.08447"
                           yFract="0.70502996"
                           z3="2.99922"
                           zFract="0.23276426"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.29239"
                           xFract="0.72116627"
                           y3="0.67428"
                           yFract="0.0523297"
                           z3="7.56273"
                           zFract="0.58693036"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.8298"
                           xFract="0.91809026"
                           y3="0.69966"
                           yFract="0.0542994"
                           z3="5.63135"
                           zFract="0.43703931"/>
                     <atom elementType="Cu"
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                           x3="9.49415"
                           xFract="0.73682452"
                           y3="2.79348"
                           yFract="0.21679714"
                           z3="5.46648"
                           zFract="0.42424403"/>
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                           x3="11.65995"
                           xFract="0.9049085"
                           y3="11.86967"
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                           z3="11.89842"
                           zFract="0.92341574"/>
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                           xFract="0.78651787"
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                           yFract="0.91727926"
                           z3="9.59609"
                           zFract="0.7447359"/>
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                           xFract="0.95106602"
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                           yFract="0.74989375"
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                           zFract="0.09619855"/>
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                           xFract="0.76918949"
                           y3="9.29793"
                           yFract="0.72159622"
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                           zFract="0.23279686"/>
                     <atom elementType="Cu"
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                           x3="12.19282"
                           xFract="0.94626362"
                           y3="7.34413"
                           yFract="0.56996519"
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                     <atom elementType="Cu"
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                           x3="9.4239"
                           xFract="0.73137254"
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                           yFract="0.59073782"
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                     <atom elementType="Cu"
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                           xFract="0.89262622"
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                           yFract="0.41043287"
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                           zFract="0.76366611"/>
                     <atom elementType="Cu"
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                           id="a1"
                           x3="1.10859"
                           xFract="0.08603575"
                           y3="1.07102"
                           yFract="0.08312"
                           z3="3.50808"
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                     <atom elementType="Cu"
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                           x3="10.06021"
                           xFract="0.78075545"
                           y3="3.50566"
                           yFract="0.27206819"
                           z3="0.71623"
                           zFract="0.05558537"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83605"
                           xFract="0.91857532"
                           y3="1.47179"
                           yFract="0.11422307"
                           z3="1.02751"
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                     <atom elementType="Cu"
                           id="a4"
                           x3="9.76231"
                           xFract="0.75763595"
                           y3="1.15171"
                           yFract="0.08938222"
                           z3="2.96123"
                           zFract="0.22981593"/>
                     <atom elementType="Cu"
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                           x3="6.98603"
                           xFract="0.54217367"
                           y3="12.31042"
                           yFract="0.95539035"
                           z3="11.87114"
                           zFract="0.92129859"/>
                     <atom elementType="Cu"
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                           xFract="0.40915233"
                           y3="12.10773"
                           yFract="0.93965993"
                           z3="9.29674"
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                     <atom elementType="Cu"
                           id="a7"
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                           xFract="0.59169628"
                           y3="9.81551"
                           yFract="0.76176471"
                           z3="9.66134"
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                           x3="5.19195"
                           xFract="0.40293824"
                           y3="10.27616"
                           yFract="0.79751496"
                           z3="12.00504"
                           zFract="0.93169034"/>
                     <atom elementType="Cu"
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                           x3="7.46452"
                           xFract="0.57930845"
                           y3="11.5443"
                           yFract="0.8959331"
                           z3="7.66272"
                           zFract="0.59469041"/>
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                           x3="5.64304"
                           xFract="0.43794655"
                           y3="11.77758"
                           yFract="0.91403756"
                           z3="5.57121"
                           zFract="0.43237195"/>
                     <atom elementType="Cu"
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                           x3="7.73869"
                           xFract="0.60058631"
                           y3="9.21711"
                           yFract="0.71532392"
                           z3="4.9329"
                           zFract="0.38283382"/>
                     <atom elementType="Cu"
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                           x3="5.29698"
                           xFract="0.41108943"
                           y3="9.71342"
                           yFract="0.75384168"
                           z3="7.18136"
                           zFract="0.5573329"/>
                     <atom elementType="Cu"
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                           x3="7.86899"
                           xFract="0.61069867"
                           y3="11.41002"
                           yFract="0.88551187"
                           z3="2.87541"
                           zFract="0.22315558"/>
                     <atom elementType="Cu"
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                           xFract="0.4193648"
                           y3="11.80986"
                           yFract="0.91654276"
                           z3="1.29964"
                           zFract="0.10086281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.6758"
                           xFract="0.90613859"
                           y3="3.69172"
                           yFract="0.28650799"
                           z3="2.97694"
                           zFract="0.23103515"/>
                     <atom elementType="Cu"
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                           y3="9.49331"
                           yFract="0.73675933"
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                           y3="7.51017"
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                           zFract="0.89017147"/>
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                           y3="7.89476"
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                           z3="9.47283"
                           zFract="0.73516991"/>
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                           y3="5.56209"
                           yFract="0.43166416"
                           z3="9.12524"
                           zFract="0.70819405"/>
                     <atom elementType="Cu"
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                           x3="5.9738"
                           xFract="0.46361626"
                           y3="5.35987"
                           yFract="0.41597022"
                           z3="11.21658"
                           zFract="0.87049932"/>
                     <atom elementType="Cu"
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                           xFract="0.58725011"
                           y3="7.48998"
                           yFract="0.58128436"
                           z3="7.15187"
                           zFract="0.55504423"/>
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                           y3="5.21567"
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                           z3="5.19028"
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                     <atom elementType="Cu"
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                           y3="5.47954"
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                           xFract="0.43385582"
                           y3="7.57407"
                           yFract="0.58781044"
                           z3="0.93274"
                           zFract="0.07238833"/>
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                           xFract="0.59229852"
                           y3="5.06689"
                           yFract="0.39323255"
                           z3="0.4011"
                           zFract="0.03112868"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32401"
                           xFract="0.41318718"
                           y3="5.27561"
                           yFract="0.40943094"
                           z3="3.17769"
                           zFract="0.24661501"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.36783"
                           xFract="0.57180451"
                           y3="2.62862"
                           yFract="0.20400264"
                           z3="12.0113"
                           zFract="0.93217616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.31672"
                           xFract="0.41262142"
                           y3="3.07443"
                           yFract="0.23860118"
                           z3="9.48813"
                           zFract="0.73635732"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05865"
                           xFract="0.47020132"
                           y3="9.0864"
                           yFract="0.70517975"
                           z3="3.00055"
                           zFract="0.23286748"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.28937"
                           xFract="0.7209319"
                           y3="0.67616"
                           yFract="0.05247561"
                           z3="7.5626"
                           zFract="0.58692027"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.82705"
                           xFract="0.91787684"
                           y3="0.70231"
                           yFract="0.05450506"
                           z3="5.62951"
                           zFract="0.43689651"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49374"
                           xFract="0.7367927"
                           y3="2.8001"
                           yFract="0.21731091"
                           z3="5.45492"
                           zFract="0.42334688"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65994"
                           xFract="0.90490772"
                           y3="11.87304"
                           yFract="0.92144605"
                           z3="11.8993"
                           zFract="0.92348404"/>
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                           id="a35"
                           x3="10.12884"
                           xFract="0.78608171"
                           y3="11.81741"
                           yFract="0.9171287"
                           z3="9.60153"
                           zFract="0.74515809"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.57394"
                           xFract="0.89823341"
                           y3="9.48369"
                           yFract="0.73601274"
                           z3="9.88367"
                           zFract="0.76705449"/>
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                           id="a37"
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                           xFract="0.75914854"
                           y3="9.38939"
                           yFract="0.72869428"
                           z3="11.90058"
                           zFract="0.92358338"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.90984749"
                           y3="11.76794"
                           yFract="0.91328942"
                           z3="7.66231"
                           zFract="0.59465859"/>
                     <atom elementType="Cu"
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                           xFract="0.75416841"
                           y3="11.89867"
                           yFract="0.92343515"
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                           xFract="0.89848719"
                           y3="9.84065"
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                           zFract="0.59399892"/>
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                           xFract="0.94323767"
                           y3="11.87916"
                           yFract="0.92192101"
                           z3="3.43364"
                           zFract="0.26647885"/>
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                           xFract="0.73748496"
                           y3="11.62451"
                           yFract="0.90215806"
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                           zFract="0.08224924"/>
                     <atom elementType="Cu"
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                           x3="12.2492"
                           xFract="0.95063917"
                           y3="9.66054"
                           yFract="0.74973776"
                           z3="1.24619"
                           zFract="0.09671464"/>
                     <atom elementType="Cu"
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                           xFract="0.76916311"
                           y3="9.29817"
                           yFract="0.72161485"
                           z3="3.00043"
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                     <atom elementType="Cu"
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                           xFract="0.94620696"
                           y3="7.3446"
                           yFract="0.57000167"
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                     <atom elementType="Cu"
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                           xFract="0.73172022"
                           y3="7.61486"
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                     <atom elementType="Cu"
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                           xFract="0.89251679"
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                     <atom elementType="Cu"
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                           xFract="0.73259642"
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                           yFract="0.413375"
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                     <atom elementType="Cu"
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                           xFract="0.89910883"
                           y3="7.4996"
                           yFract="0.58203095"
                           z3="7.83131"
                           zFract="0.60777439"/>
                     <atom elementType="Cu"
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                           yFract="0.5457972"
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                           zFract="0.41089929"/>
                     <atom elementType="Cu"
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                           xFract="0.90585377"
                           y3="5.67699"
                           yFract="0.44058135"
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                     <atom elementType="Cu"
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                           y3="4.76946"
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                           z3="7.72176"
                           zFract="0.5992724"/>
                     <atom elementType="Cu"
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                           y3="7.50538"
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                     <atom elementType="Cu"
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                           y3="7.31821"
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                           z3="0.90252"
                           zFract="0.07004301"/>
                     <atom elementType="Cu"
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                           xFract="0.97672874"
                           y3="5.49572"
                           yFract="0.4265133"
                           z3="1.22069"
                           zFract="0.09473563"/>
                     <atom elementType="Cu"
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                           y3="5.50317"
                           yFract="0.42709148"
                           z3="3.13252"
                           zFract="0.24310945"/>
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                           xFract="0.92464739"
                           y3="3.42751"
                           yFract="0.26600311"
                           z3="11.69111"
                           zFract="0.90732677"/>
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                           y3="2.55253"
                           yFract="0.19809743"
                           z3="10.28811"
                           zFract="0.79844238"/>
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                           xFract="0.91929397"
                           y3="1.01158"
                           yFract="0.07850697"
                           z3="9.70813"
                           zFract="0.75343113"/>
                     <atom elementType="Cu"
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                           xFract="0.74533892"
                           y3="0.79307"
                           yFract="0.06154879"
                           z3="12.12971"
                           zFract="0.94136576"/>
                     <atom elementType="Cu"
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                           x3="11.47806"
                           xFract="0.89079233"
                           y3="2.91398"
                           yFract="0.22614893"
                           z3="7.49206"
                           zFract="0.58144579"/>
                     <atom elementType="Cu"
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                           y3="5.29457"
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                           z3="7.67215"
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                     <atom elementType="Cu"
                           id="a67"
                           x3="1.13707"
                           xFract="0.08824603"
                           y3="9.43417"
                           yFract="0.73216957"
                           z3="12.00495"
                           zFract="0.93168335"/>
                     <atom elementType="Cu"
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                           x3="1.59386"
                           xFract="0.12369671"
                           y3="7.40144"
                           yFract="0.57441292"
                           z3="1.30012"
                           zFract="0.10090006"/>
                     <atom elementType="Cu"
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                           x3="3.23541"
                           xFract="0.25109456"
                           y3="11.5013"
                           yFract="0.89259595"
                           z3="7.57086"
                           zFract="0.58756132"/>
                     <atom elementType="Cu"
                           id="a70"
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                           xFract="0.07164718"
                           y3="1.15101"
                           yFract="0.08932789"
                           z3="11.80911"
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                           x3="5.97451"
                           xFract="0.46367136"
                           y3="5.36029"
                           yFract="0.41600281"
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                           x3="7.56704"
                           xFract="0.58726485"
                           y3="7.49127"
                           yFract="0.58138447"
                           z3="7.14875"
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                           xFract="0.57707101"
                           y3="5.21188"
                           yFract="0.40448497"
                           z3="5.18881"
                           zFract="0.40269455"/>
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                           xFract="0.42608956"
                           y3="5.48257"
                           yFract="0.42549275"
                           z3="7.28388"
                           zFract="0.5652893"/>
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                           xFract="0.60053897"
                           y3="6.91797"
                           yFract="0.53689166"
                           z3="2.64234"
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                           xFract="0.43401879"
                           y3="7.57585"
                           yFract="0.58794858"
                           z3="0.92985"
                           zFract="0.07216405"/>
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                           xFract="0.59207113"
                           y3="5.06835"
                           yFract="0.39334585"
                           z3="0.39948"
                           zFract="0.03100295"/>
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                           xFract="0.41303662"
                           y3="5.27677"
                           yFract="0.40952097"
                           z3="3.18069"
                           zFract="0.24684784"/>
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                           xFract="0.5720094"
                           y3="2.6288"
                           yFract="0.20401661"
                           z3="12.00865"
                           zFract="0.9319705"/>
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                           xFract="0.4123203"
                           y3="3.07293"
                           yFract="0.23848477"
                           z3="9.48334"
                           zFract="0.73598557"/>
                     <atom elementType="Cu"
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                           xFract="0.46994133"
                           y3="9.08825"
                           yFract="0.70532332"
                           z3="3.00193"
                           zFract="0.23297458"/>
                     <atom elementType="Cu"
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                           xFract="0.72070528"
                           y3="0.67808"
                           yFract="0.05262461"
                           z3="7.56246"
                           zFract="0.58690941"/>
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                           x3="11.82435"
                           xFract="0.9176673"
                           y3="0.70495"
                           yFract="0.05470995"
                           z3="5.6276"
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                           xFract="0.73676243"
                           y3="2.80679"
                           yFract="0.2178301"
                           z3="5.44341"
                           zFract="0.42245361"/>
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                           xFract="0.9049054"
                           y3="11.87636"
                           yFract="0.92170371"
                           z3="11.9002"
                           zFract="0.92355389"/>
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                           xFract="0.78562925"
                           y3="11.81573"
                           yFract="0.91699832"
                           z3="9.60667"
                           zFract="0.745557"/>
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                           xFract="0.89834672"
                           y3="9.4810"
                           yFract="0.73580397"
                           z3="9.8863"
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                           xFract="0.75915474"
                           y3="9.39035"
                           yFract="0.72876878"
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                           zFract="0.92338625"/>
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                           xFract="0.90995769"
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                           yFract="0.91348499"
                           z3="7.66634"
                           zFract="0.59497135"/>
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                           xFract="0.75409236"
                           y3="11.89204"
                           yFract="0.9229206"
                           z3="4.99893"
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                     <atom elementType="Cu"
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                           xFract="0.89829705"
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                           yFract="0.76329747"
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                           xFract="0.74178679"
                           y3="9.80415"
                           yFract="0.76088308"
                           z3="7.64896"
                           zFract="0.59362252"/>
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                           xFract="0.94301649"
                           y3="11.87896"
                           yFract="0.92190549"
                           z3="3.43082"
                           zFract="0.26625999"/>
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                           xFract="0.73748962"
                           y3="11.62822"
                           yFract="0.90244599"
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                           zFract="0.08212662"/>
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                           xFract="0.95020689"
                           y3="9.6586"
                           yFract="0.7495872"
                           z3="1.2528"
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                           xFract="0.76914681"
                           y3="9.29862"
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                           z3="3.00113"
                           zFract="0.2329125"/>
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                           xFract="0.94614332"
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                           zFract="0.90631631"/>
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                           xFract="0.73207101"
                           y3="7.61789"
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                           z3="9.63396"
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                           xFract="0.89241357"
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                           yFract="0.41021013"
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                           zFract="0.88401791"/>
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                           xFract="0.8995481"
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                           xFract="0.72826976"
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                           xFract="0.74504867"
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                           xFract="0.93225377"
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                           xFract="0.92497101"
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                           yFract="0.26552426"
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                           zFract="0.90699306"/>
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                           y3="2.55351"
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                           zFract="0.94152563"/>
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                           xFract="0.89086684"
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                           xFract="0.08858518"
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                           xFract="0.22344972"
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                           xFract="0.10841409"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
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                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a95" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
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                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.10788"
                           xFract="0.08598065"
                           y3="1.08978"
                           yFract="0.08457594"
                           z3="3.5120"
                           zFract="0.27256023"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.06194"
                           xFract="0.78088972"
                           y3="3.50067"
                           yFract="0.27168093"
                           z3="0.71637"
                           zFract="0.05559623"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83687"
                           xFract="0.91863895"
                           y3="1.46453"
                           yFract="0.11365963"
                           z3="1.03499"
                           zFract="0.08032378"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.77039"
                           xFract="0.75826303"
                           y3="1.15046"
                           yFract="0.08928521"
                           z3="2.96713"
                           zFract="0.23027381"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.99319"
                           xFract="0.54272935"
                           y3="12.29839"
                           yFract="0.95445672"
                           z3="11.87448"
                           zFract="0.9215578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27193"
                           xFract="0.40914535"
                           y3="12.10985"
                           yFract="0.93982446"
                           z3="9.29275"
                           zFract="0.72119421"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.62193"
                           xFract="0.59152477"
                           y3="9.81004"
                           yFract="0.76134019"
                           z3="9.66756"
                           zFract="0.75028257"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.19633"
                           xFract="0.40327816"
                           y3="10.26634"
                           yFract="0.79675285"
                           z3="12.00583"
                           zFract="0.93175165"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.46725"
                           xFract="0.57952032"
                           y3="11.53269"
                           yFract="0.89503207"
                           z3="7.65288"
                           zFract="0.59392675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.6501"
                           xFract="0.43849446"
                           y3="11.77082"
                           yFract="0.91351293"
                           z3="5.57765"
                           zFract="0.43287174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.74319"
                           xFract="0.60093555"
                           y3="9.21464"
                           yFract="0.71513223"
                           z3="4.9364"
                           zFract="0.38310544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.28618"
                           xFract="0.41025126"
                           y3="9.7239"
                           yFract="0.75465502"
                           z3="7.17385"
                           zFract="0.55675006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86806"
                           xFract="0.61062649"
                           y3="11.42161"
                           yFract="0.88641135"
                           z3="2.87243"
                           zFract="0.22292431"/>
                     <atom elementType="Cu"
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                           x3="5.4080"
                           xFract="0.4197055"
                           y3="11.80486"
                           yFract="0.91615471"
                           z3="1.30994"
                           zFract="0.10166217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.68021"
                           xFract="0.90648084"
                           y3="3.69238"
                           yFract="0.28655921"
                           z3="2.9747"
                           zFract="0.23086131"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.63135"
                           xFract="0.59225584"
                           y3="9.49798"
                           yFract="0.73712176"
                           z3="1.0400"
                           zFract="0.0807126"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.70633"
                           xFract="0.59807491"
                           y3="7.50695"
                           yFract="0.58260137"
                           z3="11.46718"
                           zFract="0.88994796"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.27134"
                           xFract="0.40909956"
                           y3="7.89799"
                           yFract="0.61294931"
                           z3="9.46059"
                           zFract="0.73421998"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.65105"
                           xFract="0.59378472"
                           y3="5.56116"
                           yFract="0.43159198"
                           z3="9.1316"
                           zFract="0.70868764"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.97511"
                           xFract="0.46371793"
                           y3="5.36074"
                           yFract="0.41603774"
                           z3="11.2223"
                           zFract="0.87094324"/>
                     <atom elementType="Cu"
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                           x3="7.56717"
                           xFract="0.58727494"
                           y3="7.49254"
                           yFract="0.58148304"
                           z3="7.14567"
                           zFract="0.55456306"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.43873"
                           xFract="0.57730694"
                           y3="5.20832"
                           yFract="0.40420868"
                           z3="5.1875"
                           zFract="0.40259288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48947"
                           xFract="0.42602825"
                           y3="5.48565"
                           yFract="0.42573178"
                           z3="7.28623"
                           zFract="0.56547168"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.73733"
                           xFract="0.60048076"
                           y3="6.91745"
                           yFract="0.5368513"
                           z3="2.64884"
                           zFract="0.20557188"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.59458"
                           xFract="0.43418565"
                           y3="7.57743"
                           yFract="0.5880712"
                           z3="0.92708"
                           zFract="0.07194907"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.62597"
                           xFract="0.59183831"
                           y3="5.06989"
                           yFract="0.39346537"
                           z3="0.39803"
                           zFract="0.03089042"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32014"
                           xFract="0.41288684"
                           y3="5.27794"
                           yFract="0.40961177"
                           z3="3.18369"
                           zFract="0.24708066"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.37308"
                           xFract="0.57221195"
                           y3="2.62899"
                           yFract="0.20403136"
                           z3="12.00596"
                           zFract="0.93176174"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.30891"
                           xFract="0.4120153"
                           y3="3.07162"
                           yFract="0.2383831"
                           z3="9.47844"
                           zFract="0.73560529"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05195"
                           xFract="0.46968135"
                           y3="9.09001"
                           yFract="0.70545991"
                           z3="3.00335"
                           zFract="0.23308479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.28366"
                           xFract="0.72048875"
                           y3="0.68005"
                           yFract="0.0527775"
                           z3="7.56229"
                           zFract="0.58689621"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.82168"
                           xFract="0.91746009"
                           y3="0.70758"
                           yFract="0.05491406"
                           z3="5.62563"
                           zFract="0.43659539"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49299"
                           xFract="0.73673449"
                           y3="2.81351"
                           yFract="0.21835163"
                           z3="5.43195"
                           zFract="0.42156422"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65986"
                           xFract="0.90490152"
                           y3="11.87963"
                           yFract="0.92195748"
                           z3="11.9011"
                           zFract="0.92362373"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.11698"
                           xFract="0.78516127"
                           y3="11.8143"
                           yFract="0.91688734"
                           z3="9.6115"
                           zFract="0.74593185"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.8984577"
                           y3="9.47841"
                           yFract="0.73560296"
                           z3="9.88895"
                           zFract="0.76746426"/>
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                           xFract="0.7591594"
                           y3="9.39137"
                           yFract="0.72884794"
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                           zFract="0.92318913"/>
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                           yFract="0.91366504"
                           z3="7.67015"
                           zFract="0.59526704"/>
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                           xFract="0.75401863"
                           y3="11.88537"
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                           xFract="0.94278366"
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                           yFract="0.9218791"
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                           y3="11.63189"
                           yFract="0.90273081"
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                           zFract="0.0820071"/>
                     <atom elementType="Cu"
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                           xFract="0.94977229"
                           y3="9.65671"
                           yFract="0.74944052"
                           z3="1.25935"
                           zFract="0.09773597"/>
                     <atom elementType="Cu"
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                           x3="9.91056"
                           xFract="0.76914138"
                           y3="9.29928"
                           yFract="0.721701"
                           z3="3.00173"
                           zFract="0.23295906"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.19036"
                           xFract="0.9460727"
                           y3="7.3456"
                           yFract="0.57007928"
                           z3="11.67884"
                           zFract="0.90637452"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.43748"
                           xFract="0.73242646"
                           y3="7.62088"
                           yFract="0.59144328"
                           z3="9.63662"
                           zFract="0.74788137"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.49769"
                           xFract="0.89231578"
                           y3="5.28411"
                           yFract="0.41009061"
                           z3="9.84257"
                           zFract="0.76386479"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.45494"
                           xFract="0.7337815"
                           y3="5.32074"
                           yFract="0.4129334"
                           z3="11.39059"
                           zFract="0.88400394"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.5965"
                           xFract="0.89998426"
                           y3="7.49201"
                           yFract="0.5814419"
                           z3="7.82721"
                           zFract="0.6074562"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.38743"
                           xFract="0.72854216"
                           y3="7.03949"
                           yFract="0.54632261"
                           z3="5.29171"
                           zFract="0.41068044"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.66771"
                           xFract="0.90551074"
                           y3="5.67201"
                           yFract="0.44019486"
                           z3="5.47934"
                           zFract="0.42524208"/>
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                           y3="3.49801"
                           yFract="0.27147449"
                           z3="0.71683"
                           zFract="0.05563193"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.83739"
                           xFract="0.91867931"
                           y3="1.46075"
                           yFract="0.11336627"
                           z3="1.03858"
                           zFract="0.08060239"/>
                     <atom elementType="Cu"
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                           xFract="0.75855095"
                           y3="1.14959"
                           yFract="0.08921769"
                           z3="2.9703"
                           zFract="0.23051983"/>
                     <atom elementType="Cu"
                           id="a5"
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                           xFract="0.54300253"
                           y3="12.29222"
                           yFract="0.95397788"
                           z3="11.87602"
                           zFract="0.92167732"/>
                     <atom elementType="Cu"
                           id="a6"
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                           xFract="0.40914224"
                           y3="12.11067"
                           yFract="0.9398881"
                           z3="9.29076"
                           zFract="0.72103977"/>
                     <atom elementType="Cu"
                           id="a7"
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                           xFract="0.59141922"
                           y3="9.80746"
                           yFract="0.76113996"
                           z3="9.67069"
                           zFract="0.75052548"/>
                     <atom elementType="Cu"
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                           x3="5.19862"
                           xFract="0.40345588"
                           y3="10.26154"
                           yFract="0.79638033"
                           z3="12.00597"
                           zFract="0.93176251"/>
                     <atom elementType="Cu"
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                           xFract="0.57961889"
                           y3="11.52688"
                           yFract="0.89458117"
                           z3="7.64779"
                           zFract="0.59353172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.65351"
                           xFract="0.43875911"
                           y3="11.76754"
                           yFract="0.91325837"
                           z3="5.58076"
                           zFract="0.43311311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.74543"
                           xFract="0.60110939"
                           y3="9.21342"
                           yFract="0.71503755"
                           z3="4.93812"
                           zFract="0.38323893"/>
                     <atom elementType="Cu"
                           id="a12"
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                           xFract="0.40982675"
                           y3="9.72891"
                           yFract="0.75504383"
                           z3="7.17036"
                           zFract="0.55647921"/>
                     <atom elementType="Cu"
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                           xFract="0.61060166"
                           y3="11.42759"
                           yFract="0.88687544"
                           z3="2.8713"
                           zFract="0.22283661"/>
                     <atom elementType="Cu"
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                           x3="5.41003"
                           xFract="0.41986305"
                           y3="11.80261"
                           yFract="0.9159801"
                           z3="1.31485"
                           zFract="0.10204323"/>
                     <atom elementType="Cu"
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                           x3="11.68259"
                           xFract="0.90666555"
                           y3="3.69282"
                           yFract="0.28659336"
                           z3="2.97386"
                           zFract="0.23079612"/>
                     <atom elementType="Cu"
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                           x3="7.62894"
                           xFract="0.5920688"
                           y3="9.50022"
                           yFract="0.7372956"
                           z3="1.03937"
                           zFract="0.0806637"/>
                     <atom elementType="Cu"
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                           x3="7.7019"
                           xFract="0.5977311"
                           y3="7.50555"
                           yFract="0.58249272"
                           z3="11.46615"
                           zFract="0.88986802"/>
                     <atom elementType="Cu"
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                           xFract="0.40951398"
                           y3="7.89963"
                           yFract="0.61307659"
                           z3="9.45443"
                           zFract="0.73374192"/>
                     <atom elementType="Cu"
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                           xFract="0.59385224"
                           y3="5.56052"
                           yFract="0.43154231"
                           z3="9.1348"
                           zFract="0.70893599"/>
                     <atom elementType="Cu"
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                           xFract="0.46375673"
                           y3="5.36122"
                           yFract="0.41607499"
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                           zFract="0.87116598"/>
                     <atom elementType="Cu"
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                           xFract="0.58728037"
                           y3="7.49379"
                           yFract="0.58158005"
                           z3="7.14263"
                           zFract="0.55432713"/>
                     <atom elementType="Cu"
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                           xFract="0.57752734"
                           y3="5.20501"
                           yFract="0.4039518"
                           z3="5.18635"
                           zFract="0.40250363"/>
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                           xFract="0.42597237"
                           y3="5.48878"
                           yFract="0.4259747"
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                           zFract="0.56564785"/>
                     <atom elementType="Cu"
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                           xFract="0.60041868"
                           y3="6.91707"
                           yFract="0.53682181"
                           z3="2.65533"
                           zFract="0.20607556"/>
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                           xFract="0.43435794"
                           y3="7.57883"
                           yFract="0.58817985"
                           z3="0.92444"
                           zFract="0.07174419"/>
                     <atom elementType="Cu"
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                           xFract="0.59159927"
                           y3="5.07151"
                           yFract="0.3935911"
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                           zFract="0.03079186"/>
                     <atom elementType="Cu"
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                           xFract="0.41273861"
                           y3="5.27911"
                           yFract="0.40970257"
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                           zFract="0.24731193"/>
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                           xFract="0.57241218"
                           y3="2.62921"
                           yFract="0.20404843"
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                           zFract="0.93155064"/>
                     <atom elementType="Cu"
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                           xFract="0.41170719"
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                           yFract="0.23829618"
                           z3="9.47346"
                           zFract="0.7352188"/>
                     <atom elementType="Cu"
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                           xFract="0.46942213"
                           y3="9.0917"
                           yFract="0.70559107"
                           z3="3.0048"
                           zFract="0.23319732"/>
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                           xFract="0.72028387"
                           y3="0.68206"
                           yFract="0.05293349"
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                           zFract="0.58687914"/>
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                           xFract="0.9172552"
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                           yFract="0.05511817"
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                           zFract="0.43643862"/>
                     <atom elementType="Cu"
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                           xFract="0.73670888"
                           y3="2.82026"
                           yFract="0.21887549"
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                           zFract="0.42068181"/>
                     <atom elementType="Cu"
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                           xFract="0.90489531"
                           y3="11.88283"
                           yFract="0.92220583"
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                           zFract="0.92369358"/>
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                           xFract="0.784677"
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                           yFract="0.91679731"
                           z3="9.6160"
                           zFract="0.74628109"/>
                     <atom elementType="Cu"
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                           xFract="0.89856635"
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                           yFract="0.7354105"
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                           xFract="0.75916328"
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                           yFract="0.72893409"
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                           zFract="0.92299123"/>
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                           xFract="0.91013387"
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                           yFract="0.91382802"
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                           xFract="0.75394723"
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                           yFract="0.92188298"
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                           xFract="0.89796567"
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                           xFract="0.94253997"
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                           xFract="0.94933613"
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                           xFract="0.91907822"
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                           xFract="0.78417643"
                           y3="11.81224"
                           yFract="0.91672746"
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                           xFract="0.89867112"
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                           z3="9.89434"
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                           y3="9.39368"
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                           xFract="0.91019828"
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                           yFract="0.91397315"
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                           xFract="0.75387971"
                           y3="11.87194"
                           yFract="0.92136068"
                           z3="4.99601"
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                           xFract="0.89782442"
                           y3="9.81854"
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                           xFract="0.74215776"
                           y3="9.80206"
                           yFract="0.76072088"
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                           zFract="0.59251893"/>
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                           xFract="0.94228542"
                           y3="11.8775"
                           yFract="0.92179218"
                           z3="3.42157"
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                           xFract="0.73757111"
                           y3="11.63907"
                           yFract="0.90328804"
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                     <atom elementType="Cu"
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                           xFract="0.94889997"
                           y3="9.65306"
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                     <atom elementType="Cu"
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                           xFract="0.76916155"
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                           z3="3.00269"
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                     <atom elementType="Cu"
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                           xFract="0.94591205"
                           y3="7.34668"
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                           z3="11.6805"
                           zFract="0.90650335"/>
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                           xFract="0.73314589"
                           y3="7.62675"
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                           z3="9.64173"
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                     <atom elementType="Cu"
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                           xFract="0.89213961"
                           y3="5.28083"
                           yFract="0.40983606"
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                           xFract="0.73493243"
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                           yFract="0.41246232"
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                           xFract="0.90084648"
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                           z3="7.82325"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.91900604"
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                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.10695"
                           xFract="0.08590847"
                           y3="1.11782"
                           yFract="0.08675207"
                           z3="3.51748"
                           zFract="0.27298552"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.06585"
                           xFract="0.78119316"
                           y3="3.49235"
                           yFract="0.27103523"
                           z3="0.71853"
                           zFract="0.05576387"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.8386"
                           xFract="0.91877322"
                           y3="1.45287"
                           yFract="0.11275472"
                           z3="1.04545"
                           zFract="0.08113556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.78078"
                           xFract="0.75906938"
                           y3="1.14729"
                           yFract="0.08903919"
                           z3="2.97713"
                           zFract="0.2310499"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.00365"
                           xFract="0.54354113"
                           y3="12.27963"
                           yFract="0.95300079"
                           z3="11.87891"
                           zFract="0.92190161"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27184"
                           xFract="0.40913836"
                           y3="12.11185"
                           yFract="0.93997968"
                           z3="9.28682"
                           zFract="0.720734"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.61736"
                           xFract="0.5911701"
                           y3="9.80262"
                           yFract="0.76076434"
                           z3="9.67697"
                           zFract="0.75101286"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20334"
                           xFract="0.40382219"
                           y3="10.25213"
                           yFract="0.79565003"
                           z3="12.00578"
                           zFract="0.93174777"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.47088"
                           xFract="0.57980204"
                           y3="11.5153"
                           yFract="0.89368246"
                           z3="7.63735"
                           zFract="0.59272149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.66001"
                           xFract="0.43926356"
                           y3="11.7613"
                           yFract="0.9127741"
                           z3="5.58671"
                           zFract="0.43357488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.74986"
                           xFract="0.6014532"
                           y3="9.21099"
                           yFract="0.71484896"
                           z3="4.94148"
                           zFract="0.38349969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.26965"
                           xFract="0.4089684"
                           y3="9.73843"
                           yFract="0.75578267"
                           z3="7.16392"
                           zFract="0.55597941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86736"
                           xFract="0.61057217"
                           y3="11.43989"
                           yFract="0.88783003"
                           z3="2.86973"
                           zFract="0.22271477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.41365"
                           xFract="0.42014399"
                           y3="11.79874"
                           yFract="0.91567975"
                           z3="1.3241"
                           zFract="0.1027611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.68764"
                           xFract="0.90705747"
                           y3="3.69386"
                           yFract="0.28667407"
                           z3="2.97268"
                           zFract="0.23070454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.62444"
                           xFract="0.59171957"
                           y3="9.5045"
                           yFract="0.73762776"
                           z3="1.03782"
                           zFract="0.08054341"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.69346"
                           xFract="0.59707609"
                           y3="7.50318"
                           yFract="0.58230879"
                           z3="11.4649"
                           zFract="0.88977101"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.28713"
                           xFract="0.41032499"
                           y3="7.90291"
                           yFract="0.61333114"
                           z3="9.44207"
                           zFract="0.73278268"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.6537"
                           xFract="0.59399039"
                           y3="5.55886"
                           yFract="0.43141349"
                           z3="9.1412"
                           zFract="0.70943268"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.97631"
                           xFract="0.46381106"
                           y3="5.36227"
                           yFract="0.41615648"
                           z3="11.2309"
                           zFract="0.87161067"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56725"
                           xFract="0.58728115"
                           y3="7.49625"
                           yFract="0.58177096"
                           z3="7.13671"
                           zFract="0.55386769"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.44665"
                           xFract="0.57792159"
                           y3="5.19914"
                           yFract="0.40349624"
                           z3="5.18457"
                           zFract="0.40236549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48747"
                           xFract="0.42587303"
                           y3="5.4952"
                           yFract="0.42647294"
                           z3="7.29276"
                           zFract="0.56597846"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.73474"
                           xFract="0.60027976"
                           y3="6.91665"
                           yFract="0.53678921"
                           z3="2.66825"
                           zFract="0.20707826"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.60141"
                           xFract="0.43471572"
                           y3="7.58103"
                           yFract="0.58835059"
                           z3="0.91955"
                           zFract="0.07136468"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.6165"
                           xFract="0.59110336"
                           y3="5.07499"
                           yFract="0.39386117"
                           z3="0.39472"
                           zFract="0.03063353"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31447"
                           xFract="0.4124468"
                           y3="5.28147"
                           yFract="0.40988573"
                           z3="3.19257"
                           zFract="0.24776982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.38074"
                           xFract="0.57280643"
                           y3="2.62971"
                           yFract="0.20408723"
                           z3="11.99769"
                           zFract="0.93111992"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.29691"
                           xFract="0.411084"
                           y3="3.06877"
                           yFract="0.23816192"
                           z3="9.46332"
                           zFract="0.73443186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04203"
                           xFract="0.46891147"
                           y3="9.09483"
                           yFract="0.70583399"
                           z3="3.00776"
                           zFract="0.23342704"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.27619"
                           xFract="0.71990902"
                           y3="0.68629"
                           yFract="0.05326178"
                           z3="7.56144"
                           zFract="0.58683025"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.81377"
                           xFract="0.9168462"
                           y3="0.71556"
                           yFract="0.05553337"
                           z3="5.61948"
                           zFract="0.4361181"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49214"
                           xFract="0.73666853"
                           y3="2.83375"
                           yFract="0.21992242"
                           z3="5.39816"
                           zFract="0.41894184"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65952"
                           xFract="0.90487513"
                           y3="11.8890"
                           yFract="0.92268467"
                           z3="11.90378"
                           zFract="0.92383172"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.09763"
                           xFract="0.78365955"
                           y3="11.8116"
                           yFract="0.91667779"
                           z3="9.62401"
                           zFract="0.74690273"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.58087"
                           xFract="0.89877124"
                           y3="9.47136"
                           yFract="0.73505583"
                           z3="9.89708"
                           zFract="0.76809522"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.7821"
                           xFract="0.75917182"
                           y3="9.39497"
                           yFract="0.72912733"
                           z3="11.88778"
                           zFract="0.92258999"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.72874"
                           xFract="0.91024717"
                           y3="11.77839"
                           yFract="0.91410042"
                           z3="7.68009"
                           zFract="0.59603847"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.71307"
                           xFract="0.75381452"
                           y3="11.86518"
                           yFract="0.92083605"
                           z3="4.9953"
                           zFract="0.38767657"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.56707"
                           xFract="0.89770024"
                           y3="9.81281"
                           yFract="0.76155517"
                           z3="5.28948"
                           zFract="0.41050737"/>
                     <atom elementType="Cu"
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                           xFract="0.74226563"
                           y3="9.80114"
                           yFract="0.76064948"
                           z3="7.63015"
                           zFract="0.59216271"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.13814"
                           xFract="0.94202"
                           y3="11.87673"
                           yFract="0.92173242"
                           z3="3.41823"
                           zFract="0.2652829"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.50447"
                           xFract="0.73762544"
                           y3="11.64254"
                           yFract="0.90355734"
                           z3="1.05243"
                           zFract="0.08167727"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.22118"
                           xFract="0.94846459"
                           y3="9.65125"
                           yFract="0.74901678"
                           z3="1.27848"
                           zFract="0.09922062"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.91115"
                           xFract="0.76918717"
                           y3="9.30247"
                           yFract="0.72194857"
                           z3="3.00304"
                           zFract="0.23306073"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.18713"
                           xFract="0.94582203"
                           y3="7.34724"
                           yFract="0.57020656"
                           z3="11.68142"
                           zFract="0.90657475"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.45144"
                           xFract="0.73350987"
                           y3="7.62962"
                           yFract="0.59212158"
                           z3="9.64418"
                           zFract="0.74846809"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.4944"
                           xFract="0.89206045"
                           y3="5.27909"
                           yFract="0.40970102"
                           z3="9.84379"
                           zFract="0.76395947"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.47701"
                           xFract="0.73549431"
                           y3="5.31151"
                           yFract="0.41221708"
                           z3="11.39082"
                           zFract="0.88402179"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.61309"
                           xFract="0.90127178"
                           y3="7.48078"
                           yFract="0.58057036"
                           z3="7.82132"
                           zFract="0.60699908"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.3981"
                           xFract="0.72937024"
                           y3="7.05018"
                           yFract="0.54715224"
                           z3="5.2874"
                           zFract="0.41034595"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.66081"
                           xFract="0.90497524"
                           y3="5.66462"
                           yFract="0.43962134"
                           z3="5.47034"
                           zFract="0.4245436"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.58501"
                           xFract="0.74387601"
                           y3="4.78678"
                           yFract="0.3714937"
                           z3="7.71486"
                           zFract="0.59873691"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.00673"
                           xFract="0.9318215"
                           y3="7.49905"
                           yFract="0.58198827"
                           z3="3.15187"
                           zFract="0.24461117"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.95342"
                           xFract="0.77246767"
                           y3="7.30628"
                           yFract="0.56702772"
                           z3="0.93388"
                           zFract="0.07247681"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.58078"
                           xFract="0.97637252"
                           y3="5.50844"
                           yFract="0.42750048"
                           z3="1.23704"
                           zFract="0.09600453"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.64724"
                           xFract="0.74870557"
                           y3="5.52743"
                           yFract="0.42897426"
                           z3="3.15706"
                           zFract="0.24501395"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.93479"
                           xFract="0.92623836"
                           y3="3.39678"
                           yFract="0.26361821"
                           z3="11.67061"
                           zFract="0.9057358"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.37164"
                           xFract="0.72731673"
                           y3="2.55802"
                           yFract="0.1985235"
                           z3="10.26332"
                           zFract="0.79651847"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.84068"
                           xFract="0.91893464"
                           y3="1.01985"
                           yFract="0.07914879"
                           z3="9.71817"
                           zFract="0.75421032"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.56422"
                           xFract="0.74226253"
                           y3="0.78751"
                           yFract="0.06111729"
                           z3="12.14029"
                           zFract="0.94218686"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.48284"
                           xFract="0.8911633"
                           y3="2.91238"
                           yFract="0.22602476"
                           z3="7.51876"
                           zFract="0.58351793"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.16586"
                           xFract="0.55612997"
                           y3="0.96229"
                           yFract="0.07468166"
                           z3="9.8654"
                           zFract="0.76563659"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.62973"
                           xFract="0.35930532"
                           y3="0.4820"
                           yFract="0.03740718"
                           z3="11.13623"
                           zFract="0.8642635"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.05586"
                           xFract="0.39237653"
                           y3="7.70036"
                           yFract="0.59761159"
                           z3="5.25509"
                           zFract="0.40783842"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.62176"
                           xFract="0.04825372"
                           y3="5.28752"
                           yFract="0.41035526"
                           z3="7.66739"
                           zFract="0.59505284"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.15987"
                           xFract="0.0900155"
                           y3="9.44158"
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                           z3="1.03692"
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                     <atom elementType="Cu"
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                           xFract="0.59676643"
                           y3="7.50221"
                           yFract="0.58223351"
                           z3="11.46468"
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                           xFract="0.41072157"
                           y3="7.90456"
                           yFract="0.61345919"
                           z3="9.43588"
                           zFract="0.73230228"/>
                     <atom elementType="Cu"
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                           xFract="0.59406101"
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                           yFract="0.43133277"
                           z3="9.1444"
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                     <atom elementType="Cu"
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                           xFract="0.46382658"
                           y3="5.36285"
                           yFract="0.41620149"
                           z3="11.23374"
                           zFract="0.87183108"/>
                     <atom elementType="Cu"
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                           xFract="0.58727727"
                           y3="7.49748"
                           yFract="0.58186642"
                           z3="7.13384"
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                     <atom elementType="Cu"
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                           xFract="0.57809544"
                           y3="5.19658"
                           yFract="0.40329756"
                           z3="5.18395"
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                     <atom elementType="Cu"
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                           xFract="0.42583035"
                           y3="5.49846"
                           yFract="0.42672595"
                           z3="7.29476"
                           zFract="0.56613367"/>
                     <atom elementType="Cu"
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                           xFract="0.60020137"
                           y3="6.9166"
                           yFract="0.53678533"
                           z3="2.67466"
                           zFract="0.20757572"/>
                     <atom elementType="Cu"
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                           xFract="0.43490198"
                           y3="7.58184"
                           yFract="0.58841346"
                           z3="0.9173"
                           zFract="0.07119006"/>
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                           id="a26"
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                           xFract="0.59084647"
                           y3="5.07685"
                           yFract="0.39400552"
                           z3="0.39396"
                           zFract="0.03057455"/>
                     <atom elementType="Cu"
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                           xFract="0.41230478"
                           y3="5.28265"
                           yFract="0.40997731"
                           z3="3.19547"
                           zFract="0.24799489"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.57300123"
                           y3="2.6300"
                           yFract="0.20410974"
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                           zFract="0.93090106"/>
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                           xFract="0.41076969"
                           y3="3.06815"
                           yFract="0.2381138"
                           z3="9.4582"
                           zFract="0.7340345"/>
                     <atom elementType="Cu"
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                           xFract="0.46866235"
                           y3="9.0963"
                           yFract="0.70594807"
                           z3="3.00926"
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                     <atom elementType="Cu"
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                           xFract="0.71974061"
                           y3="0.68852"
                           yFract="0.05343484"
                           z3="7.56101"
                           zFract="0.58679687"/>
                     <atom elementType="Cu"
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                           xFract="0.91663899"
                           y3="0.71829"
                           yFract="0.05574524"
                           z3="5.6174"
                           zFract="0.43595667"/>
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                           xFract="0.73665533"
                           y3="2.84046"
                           yFract="0.22044318"
                           z3="5.38715"
                           zFract="0.41808737"/>
                     <atom elementType="Cu"
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                           xFract="0.90486194"
                           y3="11.89196"
                           yFract="0.92291439"
                           z3="11.90466"
                           zFract="0.92390002"/>
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                           xFract="0.78312716"
                           y3="11.81122"
                           yFract="0.9166483"
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                           zFract="0.74717513"/>
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                           xFract="0.89886747"
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                           z3="9.89986"
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                           yFract="0.72923521"
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                           xFract="0.91027822"
                           y3="11.7798"
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                           xFract="0.89759159"
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                           yFract="0.76110426"
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                           y3="9.80009"
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                           xFract="0.94174371"
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                           yFract="0.9216618"
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                           yFract="0.90381966"
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                           xFract="0.94803309"
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                           xFract="0.73387618"
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                           xFract="0.89198828"
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                           xFract="0.90479209"
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                           xFract="0.93172448"
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                           xFract="0.92654801"
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
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                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a93 a132" order="S"/>
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                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
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                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
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                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.1063"
                           xFract="0.08585802"
                           y3="1.13626"
                           yFract="0.08818317"
                           z3="3.52097"
                           zFract="0.27325638"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.06935"
                           xFract="0.78146479"
                           y3="3.48622"
                           yFract="0.27055949"
                           z3="0.72128"
                           zFract="0.05597729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.84005"
                           xFract="0.91888575"
                           y3="1.44463"
                           yFract="0.11211523"
                           z3="1.05193"
                           zFract="0.08163846"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.78639"
                           xFract="0.75950476"
                           y3="1.1441"
                           yFract="0.08879162"
                           z3="2.98468"
                           zFract="0.23163584"/>
                     <atom elementType="Cu"
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                           x3="7.0105"
                           xFract="0.54407275"
                           y3="12.26675"
                           yFract="0.9520012"
                           z3="11.8816"
                           zFract="0.92211037"/>
                     <atom elementType="Cu"
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                           x3="5.27186"
                           xFract="0.40913991"
                           y3="12.11237"
                           yFract="0.94002003"
                           z3="9.28299"
                           zFract="0.72043676"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.61351"
                           xFract="0.59087131"
                           y3="9.79819"
                           yFract="0.76042054"
                           z3="9.68326"
                           zFract="0.75150102"/>
                     <atom elementType="Cu"
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                           x3="5.20822"
                           xFract="0.40420092"
                           y3="10.24295"
                           yFract="0.79493759"
                           z3="12.00506"
                           zFract="0.93169189"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.47305"
                           xFract="0.57997045"
                           y3="11.50384"
                           yFract="0.89279307"
                           z3="7.62664"
                           zFract="0.59189031"/>
                     <atom elementType="Cu"
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                           x3="5.66603"
                           xFract="0.43973076"
                           y3="11.75558"
                           yFract="0.91233018"
                           z3="5.59227"
                           zFract="0.43400638"/>
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                           id="a11"
                           x3="7.75425"
                           xFract="0.6017939"
                           y3="9.20858"
                           yFract="0.71466193"
                           z3="4.94471"
                           zFract="0.38375037"/>
                     <atom elementType="Cu"
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                           xFract="0.40809841"
                           y3="9.74729"
                           yFract="0.75647027"
                           z3="7.15822"
                           zFract="0.55553704"/>
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                           xFract="0.61056596"
                           y3="11.45257"
                           yFract="0.8888141"
                           z3="2.86902"
                           zFract="0.22265967"/>
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                           x3="5.41656"
                           xFract="0.42036983"
                           y3="11.79585"
                           yFract="0.91545546"
                           z3="1.33248"
                           zFract="0.10341146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.6930"
                           xFract="0.90747345"
                           y3="3.69503"
                           yFract="0.28676487"
                           z3="2.97211"
                           zFract="0.2306603"/>
                     <atom elementType="Cu"
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                           x3="7.62038"
                           xFract="0.59140448"
                           y3="9.50847"
                           yFract="0.73793587"
                           z3="1.03591"
                           zFract="0.08039518"/>
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                           id="a17"
                           x3="7.68563"
                           xFract="0.59646842"
                           y3="7.50139"
                           yFract="0.58216987"
                           z3="11.46473"
                           zFract="0.88975781"/>
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                           x3="5.29728"
                           xFract="0.41111272"
                           y3="7.90621"
                           yFract="0.61358725"
                           z3="9.42969"
                           zFract="0.73182189"/>
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                           id="a19"
                           x3="7.65555"
                           xFract="0.59413396"
                           y3="5.55664"
                           yFract="0.43124119"
                           z3="9.14759"
                           zFract="0.7099286"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.97662"
                           xFract="0.46383511"
                           y3="5.36345"
                           yFract="0.41624805"
                           z3="11.23657"
                           zFract="0.87205071"/>
                     <atom elementType="Cu"
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                           xFract="0.58727184"
                           y3="7.49871"
                           yFract="0.58196188"
                           z3="7.13106"
                           zFract="0.5534292"/>
                     <atom elementType="Cu"
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                           x3="7.45093"
                           xFract="0.57825376"
                           y3="5.19427"
                           yFract="0.40311829"
                           z3="5.1835"
                           zFract="0.40228245"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48641"
                           xFract="0.42579077"
                           y3="5.50177"
                           yFract="0.42698283"
                           z3="7.29668"
                           zFract="0.56628268"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.73263"
                           xFract="0.60011601"
                           y3="6.91665"
                           yFract="0.53678921"
                           z3="2.68103"
                           zFract="0.20807009"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.60627"
                           xFract="0.43509289"
                           y3="7.58244"
                           yFract="0.58846002"
                           z3="0.91519"
                           zFract="0.07102631"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.6098"
                           xFract="0.59058338"
                           y3="5.0788"
                           yFract="0.39415686"
                           z3="0.39337"
                           zFract="0.03052876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31084"
                           xFract="0.41216508"
                           y3="5.28385"
                           yFract="0.41007044"
                           z3="3.19835"
                           zFract="0.2482184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.38574"
                           xFract="0.57319447"
                           y3="2.63031"
                           yFract="0.2041338"
                           z3="11.99203"
                           zFract="0.93068065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.2888"
                           xFract="0.4104546"
                           y3="3.06768"
                           yFract="0.23807733"
                           z3="9.45305"
                           zFract="0.73363482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.03566"
                           xFract="0.46841711"
                           y3="9.09769"
                           yFract="0.70605595"
                           z3="3.01077"
                           zFract="0.23366064"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.27204"
                           xFract="0.71958695"
                           y3="0.69082"
                           yFract="0.05361334"
                           z3="7.56049"
                           zFract="0.58675652"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.80839"
                           xFract="0.91642867"
                           y3="0.72107"
                           yFract="0.05596099"
                           z3="5.61534"
                           zFract="0.4357968"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49186"
                           xFract="0.7366468"
                           y3="2.84713"
                           yFract="0.22096082"
                           z3="5.37628"
                           zFract="0.41724377"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65913"
                           xFract="0.90484486"
                           y3="11.89484"
                           yFract="0.92313791"
                           z3="11.90552"
                           zFract="0.92396676"/>
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                           xFract="0.78258002"
                           y3="11.81108"
                           yFract="0.91663744"
                           z3="9.63073"
                           zFract="0.74742426"/>
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                           xFract="0.89895905"
                           y3="9.46733"
                           yFract="0.73474306"
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                           y3="9.39784"
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                           yFract="0.91429988"
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                           yFract="0.91977902"
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                           y3="11.87477"
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                           xFract="0.73777988"
                           y3="11.64918"
                           yFract="0.90407266"
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                           zFract="0.08149023"/>
                     <atom elementType="Cu"
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                           x3="12.2101"
                           xFract="0.94760469"
                           y3="9.6476"
                           yFract="0.74873351"
                           z3="1.29062"
                           zFract="0.10016278"/>
                     <atom elementType="Cu"
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                           x3="9.91219"
                           xFract="0.76926788"
                           y3="9.30556"
                           yFract="0.72218838"
                           z3="3.0035"
                           zFract="0.23309643"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.18455"
                           xFract="0.9456218"
                           y3="7.34843"
                           yFract="0.57029891"
                           z3="11.68341"
                           zFract="0.90672919"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.46091"
                           xFract="0.73424482"
                           y3="7.63523"
                           yFract="0.59255696"
                           z3="9.64885"
                           zFract="0.74883052"/>
                     <atom elementType="Cu"
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                           x3="11.49262"
                           xFract="0.89192231"
                           y3="5.27547"
                           yFract="0.40942008"
                           z3="9.84389"
                           zFract="0.76396723"/>
                     <atom elementType="Cu"
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                           x3="9.49116"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.10594"
                           xFract="0.08583009"
                           y3="1.14537"
                           yFract="0.08889018"
                           z3="3.52269"
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                     <atom elementType="Cu"
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                           y3="3.48299"
                           yFract="0.27030881"
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                     <atom elementType="Cu"
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                           y3="1.44038"
                           yFract="0.11178539"
                           z3="1.05503"
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                     <atom elementType="Cu"
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                           yFract="0.08864028"
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                           y3="12.26023"
                           yFract="0.95149519"
                           z3="11.88289"
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                     <atom elementType="Cu"
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                           xFract="0.40914302"
                           y3="12.11239"
                           yFract="0.94002158"
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                           y3="9.79613"
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                           y3="10.23843"
                           yFract="0.7945868"
                           z3="12.00452"
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                           y3="11.49816"
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                           z3="7.6212"
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                           xFract="0.43994729"
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                           yFract="0.91212607"
                           z3="5.59488"
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                           xFract="0.60196308"
                           y3="9.20739"
                           yFract="0.71456957"
                           z3="4.94629"
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                           xFract="0.40765992"
                           y3="9.75148"
                           yFract="0.75679545"
                           z3="7.15566"
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                           y3="11.45903"
                           yFract="0.88931545"
                           z3="2.86898"
                           zFract="0.22265656"/>
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                           y3="11.79482"
                           yFract="0.91537553"
                           z3="1.33632"
                           zFract="0.10370948"/>
                     <atom elementType="Cu"
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                           xFract="0.90768843"
                           y3="3.69565"
                           yFract="0.28681299"
                           z3="2.97203"
                           zFract="0.23065409"/>
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                     <atom elementType="Cu"
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                           y3="5.08084"
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                           xFract="0.41202849"
                           y3="5.28505"
                           yFract="0.41016357"
                           z3="3.20118"
                           zFract="0.24843803"/>
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                           xFract="0.57338617"
                           y3="2.63065"
                           yFract="0.20416018"
                           z3="11.98917"
                           zFract="0.93045869"/>
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                           xFract="0.41013873"
                           y3="3.06734"
                           yFract="0.23805094"
                           z3="9.44791"
                           zFract="0.73323591"/>
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                           xFract="0.46817807"
                           y3="9.09903"
                           yFract="0.70615994"
                           z3="3.01228"
                           zFract="0.23377783"/>
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                           xFract="0.71944648"
                           y3="0.69321"
                           yFract="0.05379883"
                           z3="7.55988"
                           zFract="0.58670918"/>
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                           xFract="0.91621292"
                           y3="0.72393"
                           yFract="0.05618295"
                           z3="5.6133"
                           zFract="0.43563848"/>
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                           xFract="0.73664524"
                           y3="2.85372"
                           yFract="0.22147226"
                           z3="5.36558"
                           zFract="0.41641336"/>
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                           xFract="0.90482546"
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                           yFract="0.92335443"
                           z3="11.90637"
                           zFract="0.92403273"/>
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                           yFract="0.9166452"
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                           zFract="0.7476501"/>
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                           z3="9.90553"
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                           xFract="0.46382813"
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                           xFract="0.59992354"
                           y3="6.91702"
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                           xFract="0.41189501"
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                           xFract="0.57357786"
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                           yFract="0.20418968"
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                           yFract="0.23803464"
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                           yFract="0.70625928"
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                           xFract="0.91599174"
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                           xFract="0.73665068"
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                           yFract="0.22197749"
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                           xFract="0.90480373"
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                           yFract="0.92356398"
                           z3="11.90721"
                           zFract="0.92409792"/>
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                           xFract="0.89912591"
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                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a95" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
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                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a102" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
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                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
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                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.10509"
                           xFract="0.08576412"
                           y3="1.16329"
                           yFract="0.09028092"
                           z3="3.52615"
                           zFract="0.27365839"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.07577"
                           xFract="0.78196304"
                           y3="3.47619"
                           yFract="0.26978108"
                           z3="0.72717"
                           zFract="0.0564344"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.84261"
                           xFract="0.91908443"
                           y3="1.43161"
                           yFract="0.11110477"
                           z3="1.06099"
                           zFract="0.08234159"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.79274"
                           xFract="0.75999757"
                           y3="1.13751"
                           yFract="0.08828018"
                           z3="2.99747"
                           zFract="0.23262845"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02074"
                           xFract="0.54486746"
                           y3="12.24705"
                           yFract="0.95047231"
                           z3="11.88541"
                           zFract="0.92240606"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27208"
                           xFract="0.40915699"
                           y3="12.11194"
                           yFract="0.93998666"
                           z3="9.27758"
                           zFract="0.7200169"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.60659"
                           xFract="0.59033426"
                           y3="9.79228"
                           yFract="0.75996187"
                           z3="9.69273"
                           zFract="0.75223597"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21571"
                           xFract="0.40478221"
                           y3="10.22948"
                           yFract="0.7938922"
                           z3="12.00319"
                           zFract="0.93154676"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.4761"
                           xFract="0.58020716"
                           y3="11.48695"
                           yFract="0.89148227"
                           z3="7.61023"
                           zFract="0.59061675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.67395"
                           xFract="0.44034542"
                           y3="11.74823"
                           yFract="0.91175976"
                           z3="5.59976"
                           zFract="0.43458766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.76075"
                           xFract="0.60229835"
                           y3="9.20501"
                           yFract="0.71438486"
                           z3="4.94934"
                           zFract="0.3841097"/>
                     <atom elementType="Cu"
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                           x3="5.24143"
                           xFract="0.40677829"
                           y3="9.7594"
                           yFract="0.75741011"
                           z3="7.15108"
                           zFract="0.55498292"/>
                     <atom elementType="Cu"
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                           x3="7.86756"
                           xFract="0.61058769"
                           y3="11.47217"
                           yFract="0.89033522"
                           z3="2.86946"
                           zFract="0.22269381"/>
                     <atom elementType="Cu"
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                           x3="5.41929"
                           xFract="0.4205817"
                           y3="11.79366"
                           yFract="0.9152855"
                           z3="1.34327"
                           zFract="0.10424886"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.70147"
                           xFract="0.9081308"
                           y3="3.69688"
                           yFract="0.28690845"
                           z3="2.97223"
                           zFract="0.23066962"/>
                     <atom elementType="Cu"
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                           x3="7.61514"
                           xFract="0.59099781"
                           y3="9.51382"
                           yFract="0.73835107"
                           z3="1.03234"
                           zFract="0.08011812"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.67497"
                           xFract="0.59564111"
                           y3="7.49975"
                           yFract="0.58204259"
                           z3="11.46638"
                           zFract="0.88988587"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.3120"
                           xFract="0.41225511"
                           y3="7.91114"
                           yFract="0.61396986"
                           z3="9.41114"
                           zFract="0.73038226"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.65858"
                           xFract="0.59436911"
                           y3="5.55218"
                           yFract="0.43089506"
                           z3="9.15707"
                           zFract="0.71066432"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.97635"
                           xFract="0.46381416"
                           y3="5.36544"
                           yFract="0.41640249"
                           z3="11.24494"
                           zFract="0.87270029"/>
                     <atom elementType="Cu"
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                           x3="7.56683"
                           xFract="0.58724856"
                           y3="7.50249"
                           yFract="0.58225524"
                           z3="7.12324"
                           zFract="0.5528223"/>
                     <atom elementType="Cu"
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                           x3="7.45596"
                           xFract="0.57864413"
                           y3="5.18875"
                           yFract="0.40268989"
                           z3="5.18314"
                           zFract="0.40225451"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48512"
                           xFract="0.42569065"
                           y3="5.51183"
                           yFract="0.42776357"
                           z3="7.30202"
                           zFract="0.56669711"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.72875"
                           xFract="0.59981489"
                           y3="6.91733"
                           yFract="0.53684199"
                           z3="2.69982"
                           zFract="0.20952835"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.61401"
                           xFract="0.43569358"
                           y3="7.58309"
                           yFract="0.58851047"
                           z3="0.90959"
                           zFract="0.0705917"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.59918"
                           xFract="0.58975918"
                           y3="5.08518"
                           yFract="0.394652"
                           z3="0.39265"
                           zFract="0.03047289"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3057"
                           xFract="0.41176618"
                           y3="5.28749"
                           yFract="0.41035293"
                           z3="3.20669"
                           zFract="0.24886565"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.39314"
                           xFract="0.57376878"
                           y3="2.63143"
                           yFract="0.20422072"
                           z3="11.98339"
                           zFract="0.93001012"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.27659"
                           xFract="0.409507"
                           y3="3.06704"
                           yFract="0.23802766"
                           z3="9.43765"
                           zFract="0.73243965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.02663"
                           xFract="0.4677163"
                           y3="9.10153"
                           yFract="0.70635396"
                           z3="3.01528"
                           zFract="0.23401065"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26714"
                           xFract="0.71920667"
                           y3="0.69824"
                           yFract="0.0541892"
                           z3="7.55839"
                           zFract="0.58659354"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.79981"
                           xFract="0.91576279"
                           y3="0.72992"
                           yFract="0.05664783"
                           z3="5.60936"
                           zFract="0.4353327"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49208"
                           xFract="0.73666387"
                           y3="2.86662"
                           yFract="0.22247341"
                           z3="5.34474"
                           zFract="0.414796"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65828"
                           xFract="0.90477889"
                           y3="11.90294"
                           yFract="0.92376653"
                           z3="11.90803"
                           zFract="0.92416156"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.06142"
                           xFract="0.78084936"
                           y3="11.81198"
                           yFract="0.91670729"
                           z3="9.63865"
                           zFract="0.74803891"/>
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                           id="a36"
                           x3="11.58642"
                           xFract="0.89920196"
                           y3="9.46238"
                           yFract="0.7343589"
                           z3="9.91136"
                           zFract="0.76920346"/>
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                           y3="9.40285"
                           yFract="0.72973888"
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                           y3="11.78312"
                           yFract="0.91446751"
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                           y3="11.83091"
                           yFract="0.91817641"
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                           xFract="0.73814852"
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                           yFract="0.90476725"
                           z3="1.04723"
                           zFract="0.0812737"/>
                     <atom elementType="Cu"
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                           x3="12.19394"
                           xFract="0.94635054"
                           y3="9.64183"
                           yFract="0.74828571"
                           z3="1.3077"
                           zFract="0.10148833"/>
                     <atom elementType="Cu"
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                           x3="9.91461"
                           xFract="0.76945569"
                           y3="9.31151"
                           yFract="0.72265014"
                           z3="3.00365"
                           zFract="0.23310807"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.18008"
                           xFract="0.94527489"
                           y3="7.35038"
                           yFract="0.57045025"
                           z3="11.68683"
                           zFract="0.90699461"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.47534"
                           xFract="0.73536471"
                           y3="7.64333"
                           yFract="0.59318559"
                           z3="9.65534"
                           zFract="0.74933419"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.49054"
                           xFract="0.89176088"
                           y3="5.26972"
                           yFract="0.40897383"
                           z3="9.84304"
                           zFract="0.76390127"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.51161"
                           xFract="0.73817956"
                           y3="5.29472"
                           yFract="0.41091404"
                           z3="11.39368"
                           zFract="0.88424375"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.63948"
                           xFract="0.90331986"
                           y3="7.46245"
                           yFract="0.5791478"
                           z3="7.81202"
                           zFract="0.60627733"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.41635"
                           xFract="0.7307866"
                           y3="7.06903"
                           yFract="0.54861516"
                           z3="5.2805"
                           zFract="0.40981045"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.64891"
                           xFract="0.90405171"
                           y3="5.65244"
                           yFract="0.43867607"
                           z3="5.45646"
                           zFract="0.4234664"/>
                     <atom elementType="Cu"
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                           z3="1.06384"
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                           yFract="0.08807141"
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                           y3="12.2404"
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                           xFract="0.40916785"
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                           yFract="0.93995018"
                           z3="9.27589"
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                           xFract="0.5901317"
                           y3="9.79049"
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                           z3="9.69589"
                           zFract="0.75248121"/>
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                           xFract="0.40497701"
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                           yFract="0.79354685"
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                           xFract="0.58028321"
                           y3="11.48141"
                           yFract="0.89105232"
                           z3="7.60471"
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                           y3="11.74616"
                           yFract="0.91159911"
                           z3="5.60202"
                           zFract="0.43476306"/>
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                           xFract="0.60246521"
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                           yFract="0.71429329"
                           z3="4.95081"
                           zFract="0.38422378"/>
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                           xFract="0.40633593"
                           y3="9.76313"
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                     <atom elementType="Cu"
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                           xFract="0.61060088"
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                           yFract="0.89085209"
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                           zFract="0.22273417"/>
                     <atom elementType="Cu"
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                           xFract="0.42061507"
                           y3="11.79356"
                           yFract="0.91527774"
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                           xFract="0.90835741"
                           y3="3.69749"
                           yFract="0.28695579"
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                     <atom elementType="Cu"
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                           xFract="0.59088062"
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                           yFract="0.7384768"
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                     <atom elementType="Cu"
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                           xFract="0.59538578"
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                           yFract="0.58201931"
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                           xFract="0.41262685"
                           y3="7.91277"
                           yFract="0.61409636"
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                           yFract="0.58235768"
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                           xFract="0.5996977"
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                           xFract="0.41164123"
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                           yFract="0.70644554"
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                           xFract="0.7191081"
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                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.10338"
                           xFract="0.08563141"
                           y3="1.18937"
                           yFract="0.09230494"
                           z3="3.53148"
                           zFract="0.27407204"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.08315"
                           xFract="0.78253579"
                           y3="3.46527"
                           yFract="0.2689336"
                           z3="0.73479"
                           zFract="0.05702578"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.84556"
                           xFract="0.91931337"
                           y3="1.41783"
                           yFract="0.11003533"
                           z3="1.06934"
                           zFract="0.08298962"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.79674"
                           xFract="0.760308"
                           y3="1.12879"
                           yFract="0.08760343"
                           z3="3.01195"
                           zFract="0.23375222"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.0311"
                           xFract="0.54567148"
                           y3="12.22699"
                           yFract="0.94891549"
                           z3="11.88915"
                           zFract="0.92269632"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27263"
                           xFract="0.40919967"
                           y3="12.11002"
                           yFract="0.93983765"
                           z3="9.27272"
                           zFract="0.71963972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.59833"
                           xFract="0.58969322"
                           y3="9.78718"
                           yFract="0.75956607"
                           z3="9.70222"
                           zFract="0.75297247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22324"
                           xFract="0.4053666"
                           y3="10.21613"
                           yFract="0.79285613"
                           z3="12.00071"
                           zFract="0.93135429"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.47903"
                           xFract="0.58043455"
                           y3="11.47051"
                           yFract="0.89020639"
                           z3="7.59362"
                           zFract="0.58932768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.68041"
                           xFract="0.44084677"
                           y3="11.74262"
                           yFract="0.91132438"
                           z3="5.60617"
                           zFract="0.43508513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.76717"
                           xFract="0.6027966"
                           y3="9.20148"
                           yFract="0.71411091"
                           z3="4.95368"
                           zFract="0.38444651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.2243"
                           xFract="0.40544886"
                           y3="9.77016"
                           yFract="0.75824518"
                           z3="7.14551"
                           zFract="0.55455064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86814"
                           xFract="0.6106327"
                           y3="11.49233"
                           yFract="0.8918998"
                           z3="2.87151"
                           zFract="0.22285291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.41979"
                           xFract="0.4206205"
                           y3="11.79433"
                           yFract="0.9153375"
                           z3="1.35176"
                           zFract="0.10490775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.71034"
                           xFract="0.90881918"
                           y3="3.69864"
                           yFract="0.28704504"
                           z3="2.97334"
                           zFract="0.23075576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.61095"
                           xFract="0.59067263"
                           y3="9.51842"
                           yFract="0.73870807"
                           z3="1.02792"
                           zFract="0.07977509"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.66544"
                           xFract="0.59490151"
                           y3="7.49918"
                           yFract="0.58199836"
                           z3="11.46997"
                           zFract="0.89016448"/>
                     <atom elementType="Cu"
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                           x3="5.3262"
                           xFract="0.41335715"
                           y3="7.9160"
                           yFract="0.61434703"
                           z3="9.39263"
                           zFract="0.72894573"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.66201"
                           xFract="0.59463531"
                           y3="5.5462"
                           yFract="0.43043096"
                           z3="9.16637"
                           zFract="0.71138608"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.97519"
                           xFract="0.46372413"
                           y3="5.36766"
                           yFract="0.41657478"
                           z3="11.25309"
                           zFract="0.8733328"/>
                     <atom elementType="Cu"
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                           x3="7.56658"
                           xFract="0.58722915"
                           y3="7.50654"
                           yFract="0.58256955"
                           z3="7.11636"
                           zFract="0.55228836"/>
                     <atom elementType="Cu"
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                           x3="7.45956"
                           xFract="0.57892352"
                           y3="5.18516"
                           yFract="0.40241128"
                           z3="5.18418"
                           zFract="0.40233522"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4840"
                           xFract="0.42560373"
                           y3="5.52196"
                           yFract="0.42854974"
                           z3="7.30688"
                           zFract="0.56707429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.72386"
                           xFract="0.59943538"
                           y3="6.91865"
                           yFract="0.53694443"
                           z3="2.71804"
                           zFract="0.21094237"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.62226"
                           xFract="0.43633385"
                           y3="7.58209"
                           yFract="0.58843286"
                           z3="0.90505"
                           zFract="0.07023936"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.58787"
                           xFract="0.58888143"
                           y3="5.09236"
                           yFract="0.39520923"
                           z3="0.39347"
                           zFract="0.03053652"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30106"
                           xFract="0.41140607"
                           y3="5.29127"
                           yFract="0.41064629"
                           z3="3.21448"
                           zFract="0.24947022"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.40051"
                           xFract="0.57434075"
                           y3="2.63285"
                           yFract="0.20433092"
                           z3="11.97457"
                           zFract="0.92932561"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.26442"
                           xFract="0.40856251"
                           y3="3.06737"
                           yFract="0.23805327"
                           z3="9.42252"
                           zFract="0.73126544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.01828"
                           xFract="0.46706827"
                           y3="9.10491"
                           yFract="0.70661628"
                           z3="3.01977"
                           zFract="0.23435911"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26382"
                           xFract="0.71894901"
                           y3="0.70643"
                           yFract="0.05482481"
                           z3="7.55548"
                           zFract="0.5863677"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.79028"
                           xFract="0.91502319"
                           y3="0.73973"
                           yFract="0.05740916"
                           z3="5.60393"
                           zFract="0.43491129"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49332"
                           xFract="0.7367601"
                           y3="2.88492"
                           yFract="0.22389364"
                           z3="5.3151"
                           zFract="0.41249569"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65715"
                           xFract="0.9046912"
                           y3="11.91027"
                           yFract="0.9243354"
                           z3="11.91045"
                           zFract="0.92434937"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.03763"
                           xFract="0.77900306"
                           y3="11.81441"
                           yFract="0.91689587"
                           z3="9.64454"
                           zFract="0.74849603"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.58898"
                           xFract="0.89940064"
                           y3="9.45877"
                           yFract="0.73407874"
                           z3="9.9204"
                           zFract="0.76990504"/>
                     <atom elementType="Cu"
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                           x3="9.78289"
                           xFract="0.75923313"
                           y3="9.40854"
                           yFract="0.73018047"
                           z3="11.8662"
                           zFract="0.92091521"/>
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                           id="a38"
                           x3="11.72636"
                           xFract="0.91006247"
                           y3="11.78347"
                           yFract="0.91449467"
                           z3="7.69583"
                           zFract="0.59726002"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.70797"
                           xFract="0.75341872"
                           y3="11.81002"
                           yFract="0.91655517"
                           z3="4.9947"
                           zFract="0.38763001"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.56102"
                           xFract="0.89723071"
                           y3="9.76492"
                           yFract="0.75783851"
                           z3="5.2711"
                           zFract="0.40908093"/>
                     <atom elementType="Cu"
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                           xFract="0.74280191"
                           y3="9.78916"
                           yFract="0.75971973"
                           z3="7.59663"
                           zFract="0.58956128"/>
                     <atom elementType="Cu"
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                           x3="12.10598"
                           xFract="0.93952412"
                           y3="11.86573"
                           yFract="0.92087873"
                           z3="3.38722"
                           zFract="0.26287627"/>
                     <atom elementType="Cu"
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                           xFract="0.7387104"
                           y3="11.66551"
                           yFract="0.90534"
                           z3="1.04569"
                           zFract="0.08115419"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.17851"
                           xFract="0.94515304"
                           y3="9.63546"
                           yFract="0.74779134"
                           z3="1.32325"
                           zFract="0.10269514"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.91794"
                           xFract="0.76971413"
                           y3="9.31887"
                           yFract="0.72322134"
                           z3="3.00325"
                           zFract="0.23307702"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.17494"
                           xFract="0.94487598"
                           y3="7.35255"
                           yFract="0.57061866"
                           z3="11.69082"
                           zFract="0.90730427"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.49004"
                           xFract="0.73650555"
                           y3="7.65104"
                           yFract="0.59378395"
                           z3="9.66128"
                           zFract="0.74979519"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48911"
                           xFract="0.8916499"
                           y3="5.26379"
                           yFract="0.40851361"
                           z3="9.84117"
                           zFract="0.76375614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.53131"
                           xFract="0.73970844"
                           y3="5.28415"
                           yFract="0.41009372"
                           z3="11.39674"
                           zFract="0.88448123"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.65437"
                           xFract="0.90447545"
                           y3="7.4515"
                           yFract="0.57829799"
                           z3="7.80658"
                           zFract="0.60585514"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.42777"
                           xFract="0.73167288"
                           y3="7.08067"
                           yFract="0.54951852"
                           z3="5.2770"
                           zFract="0.40953882"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.6417"
                           xFract="0.90349215"
                           y3="5.64508"
                           yFract="0.43810487"
                           z3="5.44868"
                           zFract="0.42286261"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.55742"
                           xFract="0.74173479"
                           y3="4.81776"
                           yFract="0.373898"
                           z3="7.70326"
                           zFract="0.59783665"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.99868"
                           xFract="0.93119675"
                           y3="7.49514"
                           yFract="0.58168482"
                           z3="3.15448"
                           zFract="0.24481372"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.92646"
                           xFract="0.77037535"
                           y3="7.29781"
                           yFract="0.56637038"
                           z3="0.97178"
                           zFract="0.07541816"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.56654"
                           xFract="0.97526738"
                           y3="5.53111"
                           yFract="0.42925986"
                           z3="1.25836"
                           zFract="0.09765914"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.63653"
                           xFract="0.74787438"
                           y3="5.5585"
                           yFract="0.43138555"
                           z3="3.19326"
                           zFract="0.24782337"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.9659"
                           xFract="0.92865275"
                           y3="3.34932"
                           yFract="0.25993492"
                           z3="11.64385"
                           zFract="0.90365901"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.37783"
                           xFract="0.72779712"
                           y3="2.56845"
                           yFract="0.19933295"
                           z3="10.22169"
                           zFract="0.79328764"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83499"
                           xFract="0.91849305"
                           y3="1.02801"
                           yFract="0.07978207"
                           z3="9.73077"
                           zFract="0.75518819"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.50459"
                           xFract="0.73763475"
                           y3="0.7804"
                           yFract="0.06056549"
                           z3="12.15611"
                           zFract="0.94341462"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.4918"
                           xFract="0.89185867"
                           y3="2.91281"
                           yFract="0.22605813"
                           z3="7.56139"
                           zFract="0.58682637"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.16514"
                           xFract="0.55607409"
                           y3="0.95661"
                           yFract="0.07424084"
                           z3="9.81222"
                           zFract="0.76150938"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.65702"
                           xFract="0.36142325"
                           y3="0.51499"
                           yFract="0.03996748"
                           z3="11.14523"
                           zFract="0.86496197"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.07495"
                           xFract="0.39385807"
                           y3="7.68554"
                           yFract="0.59646143"
                           z3="5.21412"
                           zFract="0.40465881"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.58143"
                           xFract="0.04512377"
                           y3="5.27258"
                           yFract="0.40919579"
                           z3="7.66338"
                           zFract="0.59474163"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.19664"
                           xFract="0.09286916"
                           y3="9.45874"
                           yFract="0.73407641"
                           z3="11.89149"
                           zFract="0.92287792"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.60832"
                           xFract="0.12481893"
                           y3="7.36848"
                           yFract="0.57185496"
                           z3="1.26717"
                           zFract="0.09834287"/>
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                           xFract="0.5947331"
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                           yFract="0.43024781"
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                           zFract="0.71162356"/>
                     <atom elementType="Cu"
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                           xFract="0.46367835"
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                           yFract="0.41663532"
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                           zFract="0.87354002"/>
                     <atom elementType="Cu"
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                           xFract="0.58722605"
                           y3="7.50798"
                           yFract="0.58268131"
                           z3="7.1143"
                           zFract="0.55212849"/>
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                           xFract="0.57899647"
                           y3="5.18433"
                           yFract="0.40234686"
                           z3="5.1848"
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                           xFract="0.42557502"
                           y3="5.52531"
                           yFract="0.42880973"
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                     <atom elementType="Cu"
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                           xFract="0.59928948"
                           y3="6.91921"
                           yFract="0.53698789"
                           z3="2.72398"
                           zFract="0.21140336"/>
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                           xFract="0.43655426"
                           y3="7.58141"
                           yFract="0.58838008"
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                           zFract="0.07013925"/>
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                           xFract="0.58857721"
                           y3="5.09494"
                           yFract="0.39540946"
                           z3="0.39408"
                           zFract="0.03058387"/>
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                           xFract="0.41129665"
                           y3="5.29259"
                           yFract="0.41074873"
                           z3="3.21692"
                           zFract="0.24965958"/>
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                           xFract="0.57453166"
                           y3="2.63339"
                           yFract="0.20437283"
                           z3="11.97159"
                           zFract="0.92909434"/>
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                           xFract="0.40824975"
                           y3="3.06765"
                           yFract="0.238075"
                           z3="9.41757"
                           zFract="0.73088128"/>
                     <atom elementType="Cu"
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                           xFract="0.46686184"
                           y3="9.10594"
                           yFract="0.70669621"
                           z3="3.02126"
                           zFract="0.23447475"/>
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                           xFract="0.71888847"
                           y3="0.70932"
                           yFract="0.0550491"
                           z3="7.55435"
                           zFract="0.58628"/>
                     <atom elementType="Cu"
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                           xFract="0.91475699"
                           y3="0.74326"
                           yFract="0.05768312"
                           z3="5.60227"
                           zFract="0.43478246"/>
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                           xFract="0.73681521"
                           y3="2.89063"
                           yFract="0.22433678"
                           z3="5.3057"
                           zFract="0.41176618"/>
                     <atom elementType="Cu"
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                           xFract="0.9046586"
                           y3="11.91256"
                           yFract="0.92451312"
                           z3="11.91126"
                           zFract="0.92441223"/>
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                           xFract="0.77836667"
                           y3="11.81545"
                           yFract="0.91697659"
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                           zFract="0.7486233"/>
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                           xFract="0.89945885"
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                           yFract="0.73400734"
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                     <atom elementType="Cu"
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                           xFract="0.75923779"
                           y3="9.41054"
                           yFract="0.73033569"
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                           zFract="0.92070411"/>
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                           xFract="0.90997865"
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                           yFract="0.91447682"
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                           yFract="0.91601114"
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                           xFract="0.89722761"
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                           xFract="0.74283062"
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                           xFract="0.93916867"
                           y3="11.8638"
                           yFract="0.92072895"
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                           xFract="0.73894633"
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                           yFract="0.9054991"
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                           xFract="0.94476655"
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                           yFract="0.74761362"
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                           xFract="0.89162274"
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                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a101" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
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                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a126" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
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                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
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                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.10188"
                           xFract="0.085515"
                           y3="1.20618"
                           yFract="0.09360954"
                           z3="3.5352"
                           zFract="0.27436074"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.0883"
                           xFract="0.78293547"
                           y3="3.45759"
                           yFract="0.26833756"
                           z3="0.74054"
                           zFract="0.05747203"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.84772"
                           xFract="0.919481"
                           y3="1.40822"
                           yFract="0.10928951"
                           z3="1.07457"
                           zFract="0.08339551"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.79832"
                           xFract="0.76043062"
                           y3="1.12201"
                           yFract="0.08707725"
                           z3="3.0224"
                           zFract="0.23456322"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.03816"
                           xFract="0.54621939"
                           y3="12.21346"
                           yFract="0.94786545"
                           z3="11.89171"
                           zFract="0.92289499"/>
                     <atom elementType="Cu"
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                           x3="5.2732"
                           xFract="0.40924391"
                           y3="12.10791"
                           yFract="0.9396739"
                           z3="9.26984"
                           zFract="0.71941621"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.59209"
                           xFract="0.58920894"
                           y3="9.78419"
                           yFract="0.75933402"
                           z3="9.70858"
                           zFract="0.75346606"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2282"
                           xFract="0.40575154"
                           y3="10.20716"
                           yFract="0.79215999"
                           z3="11.99887"
                           zFract="0.93121149"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.48102"
                           xFract="0.58058899"
                           y3="11.45984"
                           yFract="0.88937831"
                           z3="7.58251"
                           zFract="0.58846545"/>
                     <atom elementType="Cu"
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                           x3="5.68386"
                           xFract="0.44111452"
                           y3="11.7399"
                           yFract="0.91111328"
                           z3="5.60983"
                           zFract="0.43536918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.7714"
                           xFract="0.60312488"
                           y3="9.19914"
                           yFract="0.7139293"
                           z3="4.95643"
                           zFract="0.38465994"/>
                     <atom elementType="Cu"
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                           x3="5.21288"
                           xFract="0.40456258"
                           y3="9.77667"
                           yFract="0.75875041"
                           z3="7.14261"
                           zFract="0.55432558"/>
                     <atom elementType="Cu"
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                           x3="7.8686"
                           xFract="0.6106684"
                           y3="11.50603"
                           yFract="0.89296304"
                           z3="2.87368"
                           zFract="0.22302132"/>
                     <atom elementType="Cu"
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                           x3="5.4188"
                           xFract="0.42054367"
                           y3="11.79644"
                           yFract="0.91550125"
                           z3="1.35613"
                           zFract="0.1052469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.71641"
                           xFract="0.90929026"
                           y3="3.69968"
                           yFract="0.28712575"
                           z3="2.97455"
                           zFract="0.23084967"/>
                     <atom elementType="Cu"
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                           x3="7.60873"
                           xFract="0.59050034"
                           y3="9.52105"
                           yFract="0.73891218"
                           z3="1.02448"
                           zFract="0.07950812"/>
                     <atom elementType="Cu"
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                           x3="7.65956"
                           xFract="0.59444517"
                           y3="7.49928"
                           yFract="0.58200612"
                           z3="11.47323"
                           zFract="0.89041749"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.33545"
                           xFract="0.41407502"
                           y3="7.91917"
                           yFract="0.61459305"
                           z3="9.38033"
                           zFract="0.72799115"/>
                     <atom elementType="Cu"
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                           x3="7.6646"
                           xFract="0.59483632"
                           y3="5.54129"
                           yFract="0.43004991"
                           z3="9.17246"
                           zFract="0.71185872"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.9739"
                           xFract="0.46362402"
                           y3="5.36924"
                           yFract="0.41669741"
                           z3="11.25841"
                           zFract="0.87374568"/>
                     <atom elementType="Cu"
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                           x3="7.56652"
                           xFract="0.5872245"
                           y3="7.50947"
                           yFract="0.58279694"
                           z3="7.11237"
                           zFract="0.5519787"/>
                     <atom elementType="Cu"
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                           x3="7.46133"
                           xFract="0.57906088"
                           y3="5.18368"
                           yFract="0.40229642"
                           z3="5.18554"
                           zFract="0.40244077"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48323"
                           xFract="0.42554397"
                           y3="5.52863"
                           yFract="0.42906739"
                           z3="7.30996"
                           zFract="0.56731332"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.71997"
                           xFract="0.59913348"
                           y3="6.91982"
                           yFract="0.53703523"
                           z3="2.72985"
                           zFract="0.21185892"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.62799"
                           xFract="0.43677854"
                           y3="7.58058"
                           yFract="0.58831567"
                           z3="0.90257"
                           zFract="0.07004689"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.57995"
                           xFract="0.58826678"
                           y3="5.0976"
                           yFract="0.3956159"
                           z3="0.39487"
                           zFract="0.03064518"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29832"
                           xFract="0.41119343"
                           y3="5.29393"
                           yFract="0.41085273"
                           z3="3.21927"
                           zFract="0.24984196"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.40543"
                           xFract="0.57472258"
                           y3="2.63397"
                           yFract="0.20441784"
                           z3="11.96858"
                           zFract="0.92886074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.25637"
                           xFract="0.40793776"
                           y3="3.06801"
                           yFract="0.23810294"
                           z3="9.41269"
                           zFract="0.73050255"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.01303"
                           xFract="0.46666083"
                           y3="9.10693"
                           yFract="0.70677305"
                           z3="3.02276"
                           zFract="0.23459116"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26241"
                           xFract="0.71883958"
                           y3="0.71229"
                           yFract="0.05527959"
                           z3="7.55315"
                           zFract="0.58618687"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.78327"
                           xFract="0.91447915"
                           y3="0.74692"
                           yFract="0.05796717"
                           z3="5.6007"
                           zFract="0.43466062"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.4949"
                           xFract="0.73688272"
                           y3="2.89612"
                           yFract="0.22476285"
                           z3="5.29657"
                           zFract="0.41105761"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.6563"
                           xFract="0.90462523"
                           y3="11.91478"
                           yFract="0.92468541"
                           z3="11.91206"
                           zFract="0.92447432"/>
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                           id="a35"
                           x3="10.02113"
                           xFract="0.77772252"
                           y3="11.81657"
                           yFract="0.91706351"
                           z3="9.64772"
                           zFract="0.74874282"/>
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                           id="a36"
                           x3="11.59044"
                           xFract="0.89951395"
                           y3="9.45706"
                           yFract="0.73394603"
                           z3="9.92662"
                           zFract="0.77038776"/>
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                           y3="9.41257"
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                           yFract="0.91444888"
                           z3="7.69763"
                           zFract="0.59739972"/>
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                           yFract="0.9205714"
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                           y3="11.6694"
                           yFract="0.9056419"
                           z3="1.04547"
                           zFract="0.08113711"/>
                     <atom elementType="Cu"
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                           xFract="0.94438705"
                           y3="9.63081"
                           yFract="0.74743046"
                           z3="1.33277"
                           zFract="0.10343397"/>
                     <atom elementType="Cu"
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                           x3="9.92057"
                           xFract="0.76991823"
                           y3="9.32446"
                           yFract="0.72365517"
                           z3="3.00276"
                           zFract="0.233039"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.17117"
                           xFract="0.9445834"
                           y3="7.35415"
                           yFract="0.57074283"
                           z3="11.69384"
                           zFract="0.90753864"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.5000"
                           xFract="0.73727853"
                           y3="7.65598"
                           yFract="0.59416733"
                           z3="9.66497"
                           zFract="0.75008156"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48847"
                           xFract="0.89160024"
                           y3="5.25986"
                           yFract="0.40820861"
                           z3="9.83947"
                           zFract="0.7636242"/>
                     <atom elementType="Cu"
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                           x3="9.54415"
                           xFract="0.74070493"
                           y3="5.27705"
                           yFract="0.4095427"
                           z3="11.39926"
                           zFract="0.8846768"/>
                     <atom elementType="Cu"
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                           x3="11.66383"
                           xFract="0.90520962"
                           y3="7.44411"
                           yFract="0.57772447"
                           z3="7.80291"
                           zFract="0.60557031"/>
                     <atom elementType="Cu"
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                           x3="9.43569"
                           xFract="0.73228754"
                           y3="7.08845"
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                           y3="1.2144"
                           yFract="0.09424748"
                           z3="3.53712"
                           zFract="0.27450975"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.09088"
                           xFract="0.7831357"
                           y3="3.45367"
                           yFract="0.26803334"
                           z3="0.74354"
                           zFract="0.05770485"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.84887"
                           xFract="0.91957025"
                           y3="1.40329"
                           yFract="0.1089069"
                           z3="1.07709"
                           zFract="0.08359109"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.79886"
                           xFract="0.76047253"
                           y3="1.1184"
                           yFract="0.08679708"
                           z3="3.02782"
                           zFract="0.23498386"/>
                     <atom elementType="Cu"
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                           xFract="0.54649801"
                           y3="12.20665"
                           yFract="0.94733694"
                           z3="11.89304"
                           zFract="0.92299821"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27356"
                           xFract="0.40927185"
                           y3="12.1066"
                           yFract="0.93957223"
                           z3="9.26852"
                           zFract="0.71931377"/>
                     <atom elementType="Cu"
                           id="a7"
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                           xFract="0.5889505"
                           y3="9.7828"
                           yFract="0.75922614"
                           z3="9.71177"
                           zFract="0.75371363"/>
                     <atom elementType="Cu"
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                           xFract="0.40594245"
                           y3="10.20262"
                           yFract="0.79180765"
                           z3="11.99793"
                           zFract="0.93113854"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.48205"
                           xFract="0.58066893"
                           y3="11.45459"
                           yFract="0.88897087"
                           z3="7.57695"
                           zFract="0.58803395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.68532"
                           xFract="0.44122783"
                           y3="11.73886"
                           yFract="0.91103257"
                           z3="5.61148"
                           zFract="0.43549723"/>
                     <atom elementType="Cu"
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                           xFract="0.60328863"
                           y3="9.19798"
                           yFract="0.71383928"
                           z3="4.95777"
                           zFract="0.38476393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.20719"
                           xFract="0.40412099"
                           y3="9.77974"
                           yFract="0.75898866"
                           z3="7.14138"
                           zFract="0.55423012"/>
                     <atom elementType="Cu"
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                           x3="7.86884"
                           xFract="0.61068703"
                           y3="11.51295"
                           yFract="0.89350009"
                           z3="2.87498"
                           zFract="0.22312221"/>
                     <atom elementType="Cu"
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                           xFract="0.42047305"
                           y3="11.7980"
                           yFract="0.91562232"
                           z3="1.35794"
                           zFract="0.10538737"/>
                     <atom elementType="Cu"
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                           xFract="0.90953007"
                           y3="3.70015"
                           yFract="0.28716223"
                           z3="2.97528"
                           zFract="0.23090632"/>
                     <atom elementType="Cu"
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                           xFract="0.59042817"
                           y3="9.52223"
                           yFract="0.73900376"
                           z3="1.02261"
                           zFract="0.07936299"/>
                     <atom elementType="Cu"
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                           xFract="0.59422631"
                           y3="7.49945"
                           yFract="0.58201931"
                           z3="11.47507"
                           zFract="0.89056028"/>
                     <atom elementType="Cu"
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                           xFract="0.41443047"
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                           yFract="0.61471334"
                           z3="9.37419"
                           zFract="0.72751463"/>
                     <atom elementType="Cu"
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                           xFract="0.59494419"
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                           yFract="0.42983649"
                           z3="9.17547"
                           zFract="0.71209232"/>
                     <atom elementType="Cu"
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                           xFract="0.46356193"
                           y3="5.37005"
                           yFract="0.41676027"
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                           zFract="0.87394979"/>
                     <atom elementType="Cu"
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                           xFract="0.58722605"
                           y3="7.51101"
                           yFract="0.58291646"
                           z3="7.11056"
                           zFract="0.55183823"/>
                     <atom elementType="Cu"
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                           xFract="0.57911754"
                           y3="5.18318"
                           yFract="0.40225761"
                           z3="5.18641"
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                     <atom elementType="Cu"
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                           xFract="0.4255106"
                           y3="5.53192"
                           yFract="0.42932272"
                           z3="7.31149"
                           zFract="0.56743206"/>
                     <atom elementType="Cu"
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                           xFract="0.59896663"
                           y3="6.92049"
                           yFract="0.53708723"
                           z3="2.73564"
                           zFract="0.21230828"/>
                     <atom elementType="Cu"
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                           xFract="0.43700516"
                           y3="7.5796"
                           yFract="0.58823961"
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                           zFract="0.0699623"/>
                     <atom elementType="Cu"
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                           xFract="0.58795091"
                           y3="5.10034"
                           yFract="0.39582854"
                           z3="0.39582"
                           zFract="0.0307189"/>
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                           xFract="0.41109719"
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                           yFract="0.41095983"
                           z3="3.22151"
                           zFract="0.2500158"/>
                     <atom elementType="Cu"
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                           xFract="0.57491272"
                           y3="2.63458"
                           yFract="0.20446519"
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                           zFract="0.92862481"/>
                     <atom elementType="Cu"
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                           xFract="0.40762655"
                           y3="3.06844"
                           yFract="0.23813631"
                           z3="9.40787"
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                     <atom elementType="Cu"
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                           xFract="0.46646293"
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                           yFract="0.70684677"
                           z3="3.02427"
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                     <atom elementType="Cu"
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                           xFract="0.71880155"
                           y3="0.71532"
                           yFract="0.05551474"
                           z3="7.55188"
                           zFract="0.58608831"/>
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                           xFract="0.91419123"
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                           yFract="0.0582613"
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                           zFract="0.43454498"/>
                     <atom elementType="Cu"
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                           xFract="0.73696499"
                           y3="2.90135"
                           yFract="0.22516874"
                           z3="5.28771"
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                     <atom elementType="Cu"
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                           xFract="0.90459108"
                           y3="11.91694"
                           yFract="0.92485305"
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                           zFract="0.92453874"/>
                     <atom elementType="Cu"
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                           xFract="0.77707061"
                           y3="11.81772"
                           yFract="0.91715276"
                           z3="9.64918"
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                     <atom elementType="Cu"
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                           xFract="0.8995675"
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                           yFract="0.73389481"
                           z3="9.92978"
                           zFract="0.77063301"/>
                     <atom elementType="Cu"
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                           xFract="0.75923623"
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                           yFract="0.91441086"
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                           xFract="0.75332248"
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                           xFract="0.89725167"
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                           xFract="0.93843217"
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                           xFract="0.94401375"
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                           xFract="0.93105938"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           y3="9.78149"
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                           yFract="0.9250168"
                           z3="11.91373"
                           zFract="0.92460393"/>
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                           xFract="0.77641405"
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                           yFract="0.91724433"
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                           xFract="0.89961872"
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                           yFract="0.7338529"
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                           zFract="0.77087903"/>
                     <atom elementType="Cu"
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                           xFract="0.7592277"
                           y3="9.41667"
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                           zFract="0.92008868"/>
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                           xFract="0.9096721"
                           y3="11.78179"
                           yFract="0.91436429"
                           z3="7.69876"
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                     <atom elementType="Cu"
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                           xFract="0.7532961"
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                           yFract="0.91436584"
                           z3="4.99763"
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                           xFract="0.8972765"
                           y3="9.74029"
                           yFract="0.75592702"
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                     <atom elementType="Cu"
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                           xFract="0.74287098"
                           y3="9.78017"
                           yFract="0.75902203"
                           z3="7.58174"
                           zFract="0.58840569"/>
                     <atom elementType="Cu"
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                           xFract="0.93805111"
                           y3="11.85742"
                           yFract="0.9202338"
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                           xFract="0.7398039"
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                           yFract="0.90587705"
                           z3="1.04594"
                           zFract="0.08117359"/>
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                           xFract="0.94364589"
                           y3="9.62582"
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                     <atom elementType="Cu"
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                           xFract="0.7701433"
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                           yFract="0.7241247"
                           z3="3.00213"
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                     <atom elementType="Cu"
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                           xFract="0.94427297"
                           y3="7.35589"
                           yFract="0.57087787"
                           z3="11.69718"
                           zFract="0.90779786"/>
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                           xFract="0.73806237"
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                           yFract="0.59453908"
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                     <atom elementType="Cu"
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                           xFract="0.89156454"
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                           yFract="0.4079106"
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                           xFract="0.90591275"
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                           xFract="0.73292858"
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                           xFract="0.90275332"
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                           xFract="0.7408066"
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                     <atom elementType="Cu"
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                           xFract="0.93102601"
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                           xFract="0.9746566"
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                           xFract="0.72817585"
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                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO1O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;s9;;s10;;;;;;;;;;;;;;;;;;s11s16s25;;;;;;;s36;s35;;;s9;;s13;;;;s17;;s48;;s21;s51;s19;;;s15;s24s51;s48;s28;;s59;;;;;;;;s12;;;s69;s12;;;;;;;;s14;s71;;;s64;;;;s31;s22;s31;s29s63s89;;;s86;s22;;;;;s90;;;s103;;s27s65;s74;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s104s105;s42s43s44s45;s17s37;s3;s38s39s40s41;s11s24s45s51;s1s93s94s95;s98;s19s53s59s89;s43;s58s59s60s61;s28s29s63s64;s85s92;s93;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s13s39;s31s32s33s62;s15s52;s89s90s91s92;s2s3s4s15;s9s35;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.0990"
                           xFract="0.08529148"
                           y3="1.23049"
                           yFract="0.0954962"
                           z3="3.54111"
                           zFract="0.27481941"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.09591"
                           xFract="0.78352607"
                           y3="3.44571"
                           yFract="0.26741558"
                           z3="0.74969"
                           zFract="0.05818214"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.85127"
                           xFract="0.91975651"
                           y3="1.39314"
                           yFract="0.10811918"
                           z3="1.08196"
                           zFract="0.08396904"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.79955"
                           xFract="0.76052608"
                           y3="1.1109"
                           yFract="0.08621502"
                           z3="3.03893"
                           zFract="0.23584609"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.04911"
                           xFract="0.5470692"
                           y3="12.19295"
                           yFract="0.94627371"
                           z3="11.89579"
                           zFract="0.92321163"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27442"
                           xFract="0.40933859"
                           y3="12.1035"
                           yFract="0.93933165"
                           z3="9.26613"
                           zFract="0.71912828"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.58167"
                           xFract="0.58840026"
                           y3="9.78025"
                           yFract="0.75902824"
                           z3="9.71819"
                           zFract="0.75421187"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.23549"
                           xFract="0.4063173"
                           y3="10.19339"
                           yFract="0.79109132"
                           z3="11.99604"
                           zFract="0.93099186"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.48419"
                           xFract="0.58083501"
                           y3="11.44427"
                           yFract="0.88816995"
                           z3="7.56586"
                           zFract="0.58717328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.68775"
                           xFract="0.44141641"
                           y3="11.7374"
                           yFract="0.91091926"
                           z3="5.61444"
                           zFract="0.43572695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.77771"
                           xFract="0.60361459"
                           y3="9.19567"
                           yFract="0.71366"
                           z3="4.96039"
                           zFract="0.38496727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.19588"
                           xFract="0.40324324"
                           y3="9.78555"
                           yFract="0.75943957"
                           z3="7.13932"
                           zFract="0.55407025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86927"
                           xFract="0.6107204"
                           y3="11.52695"
                           yFract="0.8945866"
                           z3="2.87799"
                           zFract="0.22335581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.41529"
                           xFract="0.42027127"
                           y3="11.80209"
                           yFract="0.91593974"
                           z3="1.3608"
                           zFract="0.10560933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.72575"
                           xFract="0.91001512"
                           y3="3.70098"
                           yFract="0.28722664"
                           z3="2.97698"
                           zFract="0.23103826"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.60629"
                           xFract="0.59031098"
                           y3="9.52432"
                           yFract="0.73916596"
                           z3="1.01856"
                           zFract="0.07904868"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.65126"
                           xFract="0.59380102"
                           y3="7.49996"
                           yFract="0.58205889"
                           z3="11.47909"
                           zFract="0.89087227"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.34916"
                           xFract="0.41513903"
                           y3="7.92372"
                           yFract="0.61494617"
                           z3="9.36192"
                           zFract="0.72656238"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.66898"
                           xFract="0.59517624"
                           y3="5.53247"
                           yFract="0.4293654"
                           z3="9.18141"
                           zFract="0.71255331"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.97116"
                           xFract="0.46341137"
                           y3="5.37172"
                           yFract="0.41688987"
                           z3="11.26624"
                           zFract="0.87435335"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56668"
                           xFract="0.58723691"
                           y3="7.51427"
                           yFract="0.58316946"
                           z3="7.10732"
                           zFract="0.55158678"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.46328"
                           xFract="0.57921222"
                           y3="5.18262"
                           yFract="0.40221415"
                           z3="5.18846"
                           zFract="0.40266738"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4818"
                           xFract="0.42543299"
                           y3="5.53834"
                           yFract="0.42982096"
                           z3="7.31457"
                           zFract="0.56767109"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.7131"
                           xFract="0.59860032"
                           y3="6.92196"
                           yFract="0.53720131"
                           z3="2.74704"
                           zFract="0.21319301"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.63686"
                           xFract="0.43746693"
                           y3="7.57723"
                           yFract="0.58805568"
                           z3="0.89957"
                           zFract="0.06981407"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.56753"
                           xFract="0.58730288"
                           y3="5.10607"
                           yFract="0.39627324"
                           z3="0.39821"
                           zFract="0.03090439"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29491"
                           xFract="0.41092878"
                           y3="5.29822"
                           yFract="0.41118567"
                           z3="3.22565"
                           zFract="0.2503371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.4128"
                           xFract="0.57529455"
                           y3="2.63591"
                           yFract="0.2045684"
                           z3="11.95936"
                           zFract="0.92814519"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.24441"
                           xFract="0.40700957"
                           y3="3.06947"
                           yFract="0.23821624"
                           z3="9.39845"
                           zFract="0.72939741"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.00548"
                           xFract="0.46607489"
                           y3="9.10965"
                           yFract="0.70698414"
                           z3="3.02735"
                           zFract="0.23494738"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26136"
                           xFract="0.71875809"
                           y3="0.72158"
                           yFract="0.05600057"
                           z3="7.54921"
                           zFract="0.5858811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.77174"
                           xFract="0.91358433"
                           y3="0.75871"
                           yFract="0.05888217"
                           z3="5.59645"
                           zFract="0.43433078"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.49864"
                           xFract="0.73717298"
                           y3="2.91097"
                           yFract="0.22591533"
                           z3="5.27088"
                           zFract="0.40906386"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.6550"
                           xFract="0.90452434"
                           y3="11.92112"
                           yFract="0.92517745"
                           z3="11.91461"
                           zFract="0.92467222"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.99576"
                           xFract="0.7757536"
                           y3="11.82008"
                           yFract="0.91733591"
                           z3="9.6520"
                           zFract="0.74907498"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.59245"
                           xFract="0.89966994"
                           y3="9.45543"
                           yFract="0.73381953"
                           z3="9.93614"
                           zFract="0.7711266"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.78263"
                           xFract="0.75921295"
                           y3="9.41872"
                           yFract="0.73097053"
                           z3="11.85301"
                           zFract="0.91989155"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.71983"
                           xFract="0.90955568"
                           y3="11.78109"
                           yFract="0.91430997"
                           z3="7.69912"
                           zFract="0.59751535"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.70607"
                           xFract="0.75327126"
                           y3="11.7747"
                           yFract="0.91381405"
                           z3="4.99867"
                           zFract="0.38793811"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.56204"
                           xFract="0.89730988"
                           y3="9.73412"
                           yFract="0.75544817"
                           z3="5.25814"
                           zFract="0.40807513"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.57208"
                           xFract="0.74287253"
                           y3="9.77766"
                           yFract="0.75882724"
                           z3="7.57815"
                           zFract="0.58812708"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.0820"
                           xFract="0.93766307"
                           y3="11.85511"
                           yFract="0.92005453"
                           z3="3.36469"
                           zFract="0.26112776"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.53689"
                           xFract="0.7401415"
                           y3="11.67362"
                           yFract="0.90596941"
                           z3="1.04644"
                           zFract="0.08121239"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.15442"
                           xFract="0.94328346"
                           y3="9.6232"
                           yFract="0.74683986"
                           z3="1.34582"
                           zFract="0.10444676"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.9250"
                           xFract="0.77026204"
                           y3="9.3337"
                           yFract="0.72437227"
                           z3="3.00178"
                           zFract="0.23296294"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.16509"
                           xFract="0.94411154"
                           y3="7.35682"
                           yFract="0.57095004"
                           z3="11.69899"
                           zFract="0.90793833"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.51521"
                           xFract="0.73845895"
                           y3="7.66311"
                           yFract="0.59472068"
                           z3="9.67018"
                           zFract="0.7504859"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48784"
                           xFract="0.89155134"
                           y3="5.25416"
                           yFract="0.40776625"
                           z3="9.8364"
                           zFract="0.76338595"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.56318"
                           xFract="0.74218182"
                           y3="5.2665"
                           yFract="0.40872393"
                           z3="11.40364"
                           zFract="0.88501673"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.67725"
                           xFract="0.90625112"
                           y3="7.43274"
                           yFract="0.57684206"
                           z3="7.79721"
                           zFract="0.60512795"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.44822"
                           xFract="0.73325997"
                           y3="7.10004"
                           yFract="0.55102179"
                           z3="5.27333"
                           zFract="0.409254"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.62983"
                           xFract="0.90257094"
                           y3="5.6324"
                           yFract="0.4371208"
                           z3="5.43627"
                           zFract="0.42189949"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.54271"
                           xFract="0.74059318"
                           y3="4.8396"
                           yFract="0.37559296"
                           z3="7.69478"
                           zFract="0.59717853"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.99613"
                           xFract="0.93099885"
                           y3="7.49656"
                           yFract="0.58179502"
                           z3="3.15806"
                           zFract="0.24509156"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.90666"
                           xFract="0.7688387"
                           y3="7.29612"
                           yFract="0.56623922"
                           z3="0.99119"
                           zFract="0.07692454"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.55685"
                           xFract="0.97451535"
                           y3="5.54401"
                           yFract="0.430261"
                           z3="1.26661"
                           zFract="0.09829941"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.63536"
                           xFract="0.74778358"
                           y3="5.57341"
                           yFract="0.43254269"
                           z3="3.21377"
                           zFract="0.24941512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.9847"
                           xFract="0.93011178"
                           y3="3.32127"
                           yFract="0.25775801"
                           z3="11.6314"
                           zFract="0.90269278"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.38411"
                           xFract="0.7282845"
                           y3="2.57562"
                           yFract="0.1998894"
                           z3="10.19485"
                           zFract="0.79120463"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83345"
                           xFract="0.91837353"
                           y3="1.02949"
                           yFract="0.07989693"
                           z3="9.73551"
                           zFract="0.75555605"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.47187"
                           xFract="0.73509541"
                           y3="0.7789"
                           yFract="0.06044908"
                           z3="12.16331"
                           zFract="0.9439734"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.49881"
                           xFract="0.8924027"
                           y3="2.91574"
                           yFract="0.22628553"
                           z3="7.5888"
                           zFract="0.58895361"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.16741"
                           xFract="0.55625026"
                           y3="0.95266"
                           yFract="0.07393429"
                           z3="9.77934"
                           zFract="0.75895762"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.67425"
                           xFract="0.36276044"
                           y3="0.53887"
                           yFract="0.04182077"
                           z3="11.15583"
                           zFract="0.86578462"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.0881"
                           xFract="0.39487862"
                           y3="7.67679"
                           yFract="0.59578236"
                           z3="5.18885"
                           zFract="0.40269765"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.55887"
                           xFract="0.04337293"
                           y3="5.26434"
                           yFract="0.4085563"
                           z3="7.66035"
                           zFract="0.59450648"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.21491"
                           xFract="0.09428706"
                           y3="9.46549"
                           yFract="0.73460027"
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                           xFract="0.59359303"
                           y3="7.50029"
                           yFract="0.5820845"
                           z3="11.48124"
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                     <atom elementType="Cu"
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                           x3="5.35372"
                           xFract="0.41549293"
                           y3="7.92517"
                           yFract="0.6150587"
                           z3="9.3558"
                           zFract="0.72608741"/>
                     <atom elementType="Cu"
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                           xFract="0.59529964"
                           y3="5.52914"
                           yFract="0.42910697"
                           z3="9.18436"
                           zFract="0.71278225"/>
                     <atom elementType="Cu"
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                           xFract="0.46332212"
                           y3="5.37257"
                           yFract="0.41695584"
                           z3="11.26882"
                           zFract="0.87455358"/>
                     <atom elementType="Cu"
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                           xFract="0.587247"
                           y3="7.5160"
                           yFract="0.58330373"
                           z3="7.1059"
                           zFract="0.55147658"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.57925102"
                           y3="5.18254"
                           yFract="0.40220794"
                           z3="5.18963"
                           zFract="0.40275819"/>
                     <atom elementType="Cu"
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                           xFract="0.42538643"
                           y3="5.54146"
                           yFract="0.4300631"
                           z3="7.31614"
                           zFract="0.56779294"/>
                     <atom elementType="Cu"
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                           xFract="0.59840009"
                           y3="6.92276"
                           yFract="0.5372634"
                           z3="2.75264"
                           zFract="0.21362762"/>
                     <atom elementType="Cu"
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                           xFract="0.43769975"
                           y3="7.57586"
                           yFract="0.58794936"
                           z3="0.89873"
                           zFract="0.06974888"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.58697227"
                           y3="5.10905"
                           yFract="0.39650451"
                           z3="0.39964"
                           zFract="0.03101537"/>
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                           xFract="0.41085738"
                           y3="5.29975"
                           yFract="0.41130441"
                           z3="3.22752"
                           zFract="0.25048223"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.57548547"
                           y3="2.63663"
                           yFract="0.20462428"
                           z3="11.95621"
                           zFract="0.92790073"/>
                     <atom elementType="Cu"
                           id="a29"
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                           xFract="0.40670301"
                           y3="3.07005"
                           yFract="0.23826126"
                           z3="9.39386"
                           zFract="0.72904119"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.4658832"
                           y3="9.11048"
                           yFract="0.70704855"
                           z3="3.02893"
                           zFract="0.23507"/>
                     <atom elementType="Cu"
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                           xFract="0.71875033"
                           y3="0.72479"
                           yFract="0.0562497"
                           z3="7.54782"
                           zFract="0.58577322"/>
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                           xFract="0.91326613"
                           y3="0.76291"
                           yFract="0.05920812"
                           z3="5.59518"
                           zFract="0.43423222"/>
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                           xFract="0.73730026"
                           y3="2.91532"
                           yFract="0.22625293"
                           z3="5.26291"
                           zFract="0.40844532"/>
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                           xFract="0.90449407"
                           y3="11.92317"
                           yFract="0.92533655"
                           z3="11.91552"
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                     <atom elementType="Cu"
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                           xFract="0.77509083"
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                           yFract="0.91742439"
                           z3="9.65342"
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                     <atom elementType="Cu"
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                           xFract="0.89972194"
                           y3="9.45509"
                           yFract="0.73379314"
                           z3="9.93934"
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                     <atom elementType="Cu"
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                           xFract="0.75919044"
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                           yFract="0.7311273"
                           z3="11.85055"
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                           xFract="0.90943461"
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                           yFract="0.91425021"
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                           xFract="0.75324876"
                           y3="11.76757"
                           yFract="0.9132607"
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                           xFract="0.89735023"
                           y3="9.72796"
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                           xFract="0.74286787"
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                           yFract="0.7586239"
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                     <atom elementType="Cu"
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                           xFract="0.93726727"
                           y3="11.85273"
                           yFract="0.91986982"
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                           xFract="0.74050315"
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                           yFract="0.90604624"
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                           zFract="0.08126439"/>
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                           xFract="0.94292646"
                           y3="9.62049"
                           yFract="0.74662955"
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                           zFract="0.10476107"/>
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                           xFract="0.77038466"
                           y3="9.33697"
                           yFract="0.72462605"
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                           xFract="0.94394701"
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                           yFract="0.5710261"
                           z3="11.7009"
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                           xFract="0.73885785"
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                           xFract="0.89154125"
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                           zFract="0.40923071"/>
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                           xFract="0.74038829"
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                           xFract="0.93097789"
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                           xFract="0.24766738"
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                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a92 a131" order="S"/>
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                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
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                     <bond atomRefs2="a97 a133" order="S"/>
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                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
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                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.09661"
                           xFract="0.085106"
                           y3="1.24613"
                           yFract="0.09670999"
                           z3="3.54528"
                           zFract="0.27514303"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.10063"
                           xFract="0.78389238"
                           y3="3.43768"
                           yFract="0.26679238"
                           z3="0.75584"
                           zFract="0.05865943"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.85384"
                           xFract="0.91995597"
                           y3="1.38263"
                           yFract="0.10730352"
                           z3="1.08663"
                           zFract="0.08433147"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.79991"
                           xFract="0.76055402"
                           y3="1.10324"
                           yFract="0.08562054"
                           z3="3.05028"
                           zFract="0.23672694"/>
                     <atom elementType="Cu"
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                           x3="7.05674"
                           xFract="0.54766135"
                           y3="12.17914"
                           yFract="0.94520194"
                           z3="11.89874"
                           zFract="0.92344058"/>
                     <atom elementType="Cu"
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                           x3="5.27547"
                           xFract="0.40942008"
                           y3="12.09974"
                           yFract="0.93903984"
                           z3="9.2641"
                           zFract="0.71897074"/>
                     <atom elementType="Cu"
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                           x3="7.57401"
                           xFract="0.58780578"
                           y3="9.77797"
                           yFract="0.7588513"
                           z3="9.72465"
                           zFract="0.75471322"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24021"
                           xFract="0.40668361"
                           y3="10.18391"
                           yFract="0.7903556"
                           z3="11.99416"
                           zFract="0.93084596"/>
                     <atom elementType="Cu"
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                           x3="7.48649"
                           xFract="0.58101351"
                           y3="11.4342"
                           yFract="0.88738843"
                           z3="7.55483"
                           zFract="0.58631726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.68951"
                           xFract="0.44155301"
                           y3="11.73675"
                           yFract="0.91086882"
                           z3="5.61694"
                           zFract="0.43592097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.78188"
                           xFract="0.60393821"
                           y3="9.1934"
                           yFract="0.71348383"
                           z3="4.96293"
                           zFract="0.38516439"/>
                     <atom elementType="Cu"
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                           xFract="0.40237635"
                           y3="9.79094"
                           yFract="0.75985788"
                           z3="7.13777"
                           zFract="0.55394995"/>
                     <atom elementType="Cu"
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                           xFract="0.61074834"
                           y3="11.54112"
                           yFract="0.89568631"
                           z3="2.88152"
                           zFract="0.22362977"/>
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                           x3="5.41164"
                           xFract="0.419988"
                           y3="11.80746"
                           yFract="0.9163565"
                           z3="1.3627"
                           zFract="0.10575678"/>
                     <atom elementType="Cu"
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                           x3="11.73212"
                           xFract="0.91050949"
                           y3="3.70164"
                           yFract="0.28727786"
                           z3="2.97898"
                           zFract="0.23119347"/>
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                           xFract="0.59022871"
                           y3="9.52604"
                           yFract="0.73929945"
                           z3="1.0141"
                           zFract="0.07870254"/>
                     <atom elementType="Cu"
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                           x3="7.64594"
                           xFract="0.59338814"
                           y3="7.50066"
                           yFract="0.58211322"
                           z3="11.48347"
                           zFract="0.89121219"/>
                     <atom elementType="Cu"
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                           x3="5.3583"
                           xFract="0.41584837"
                           y3="7.92657"
                           yFract="0.61516735"
                           z3="9.34969"
                           zFract="0.72561323"/>
                     <atom elementType="Cu"
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                           x3="7.67224"
                           xFract="0.59542924"
                           y3="5.52561"
                           yFract="0.42883301"
                           z3="9.18729"
                           zFract="0.71300965"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.96874"
                           xFract="0.46322356"
                           y3="5.37342"
                           yFract="0.41702181"
                           z3="11.27138"
                           zFract="0.87475226"/>
                     <atom elementType="Cu"
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                           xFract="0.5872602"
                           y3="7.51779"
                           yFract="0.58344265"
                           z3="7.1046"
                           zFract="0.55137569"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.46423"
                           xFract="0.57928595"
                           y3="5.18258"
                           yFract="0.40221105"
                           z3="5.1909"
                           zFract="0.40285675"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48053"
                           xFract="0.42533443"
                           y3="5.54449"
                           yFract="0.43029825"
                           z3="7.31774"
                           zFract="0.56791711"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.70778"
                           xFract="0.59818744"
                           y3="6.92361"
                           yFract="0.53732937"
                           z3="2.75817"
                           zFract="0.21405679"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.64288"
                           xFract="0.43793413"
                           y3="7.57439"
                           yFract="0.58783527"
                           z3="0.89797"
                           zFract="0.06968989"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.55894"
                           xFract="0.58663623"
                           y3="5.11211"
                           yFract="0.39674199"
                           z3="0.40123"
                           zFract="0.03113876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29319"
                           xFract="0.4107953"
                           y3="5.30134"
                           yFract="0.4114278"
                           z3="3.22924"
                           zFract="0.25061572"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.41772"
                           xFract="0.57567639"
                           y3="2.63738"
                           yFract="0.20468249"
                           z3="11.95303"
                           zFract="0.92765393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.23653"
                           xFract="0.40639801"
                           y3="3.07068"
                           yFract="0.23831015"
                           z3="9.38936"
                           zFract="0.72869195"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.00055"
                           xFract="0.46569228"
                           y3="9.11125"
                           yFract="0.70710831"
                           z3="3.03054"
                           zFract="0.23519495"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26128"
                           xFract="0.71875188"
                           y3="0.72805"
                           yFract="0.0565027"
                           z3="7.5464"
                           zFract="0.58566302"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.76341"
                           xFract="0.91293785"
                           y3="0.76723"
                           yFract="0.05954339"
                           z3="5.59396"
                           zFract="0.43413754"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.50214"
                           xFract="0.73744461"
                           y3="2.91936"
                           yFract="0.22656647"
                           z3="5.25525"
                           zFract="0.40785084"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65425"
                           xFract="0.90446613"
                           y3="11.92519"
                           yFract="0.92549332"
                           z3="11.91649"
                           zFract="0.92481813"/>
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                           id="a35"
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                           xFract="0.77442883"
                           y3="11.82231"
                           yFract="0.91750898"
                           z3="9.65488"
                           zFract="0.74929849"/>
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                           xFract="0.89977549"
                           y3="9.45483"
                           yFract="0.73377296"
                           z3="9.94254"
                           zFract="0.77162329"/>
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                           xFract="0.90930889"
                           y3="11.77949"
                           yFract="0.91418579"
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                           zFract="0.58757684"/>
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                           xFract="0.93686448"
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                           xFract="0.74088964"
                           y3="11.67539"
                           yFract="0.90610677"
                           z3="1.04796"
                           zFract="0.08133036"/>
                     <atom elementType="Cu"
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                           x3="12.14527"
                           xFract="0.94257334"
                           y3="9.61771"
                           yFract="0.7464138"
                           z3="1.35378"
                           zFract="0.10506452"/>
                     <atom elementType="Cu"
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                           x3="9.92819"
                           xFract="0.77050961"
                           y3="9.34034"
                           yFract="0.72488759"
                           z3="3.00103"
                           zFract="0.23290473"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.16081"
                           xFract="0.94377938"
                           y3="7.35883"
                           yFract="0.57110604"
                           z3="11.70291"
                           zFract="0.90824255"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.52554"
                           xFract="0.73926064"
                           y3="7.66769"
                           yFract="0.59507612"
                           z3="9.67346"
                           zFract="0.75074046"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48759"
                           xFract="0.89153194"
                           y3="5.2506"
                           yFract="0.40748996"
                           z3="9.83412"
                           zFract="0.763209"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.57586"
                           xFract="0.74316589"
                           y3="5.25968"
                           yFract="0.40819464"
                           z3="11.40687"
                           zFract="0.8852674"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.68562"
                           xFract="0.9069007"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.09529"
                           xFract="0.08500356"
                           y3="1.25378"
                           yFract="0.09730369"
                           z3="3.54744"
                           zFract="0.27531067"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.10282"
                           xFract="0.78406234"
                           y3="3.43368"
                           yFract="0.26648195"
                           z3="0.75885"
                           zFract="0.05889303"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.85518"
                           xFract="0.92005996"
                           y3="1.37722"
                           yFract="0.10688366"
                           z3="1.08889"
                           zFract="0.08450686"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.80003"
                           xFract="0.76056333"
                           y3="1.09943"
                           yFract="0.08532486"
                           z3="3.05599"
                           zFract="0.23717008"/>
                     <atom elementType="Cu"
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                           x3="7.06067"
                           xFract="0.54796636"
                           y3="12.17221"
                           yFract="0.94466411"
                           z3="11.90031"
                           zFract="0.92356242"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27608"
                           xFract="0.40946742"
                           y3="12.09762"
                           yFract="0.93887531"
                           z3="9.26321"
                           zFract="0.71890167"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.56997"
                           xFract="0.58749225"
                           y3="9.77692"
                           yFract="0.75876981"
                           z3="9.72791"
                           zFract="0.75496623"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24254"
                           xFract="0.40686444"
                           y3="10.17907"
                           yFract="0.78997997"
                           z3="11.99324"
                           zFract="0.93077456"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.48772"
                           xFract="0.58110897"
                           y3="11.42926"
                           yFract="0.88700505"
                           z3="7.54935"
                           zFract="0.58589196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.69015"
                           xFract="0.44160267"
                           y3="11.73671"
                           yFract="0.91086571"
                           z3="5.61804"
                           zFract="0.43600634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.78395"
                           xFract="0.60409886"
                           y3="9.19227"
                           yFract="0.71339613"
                           z3="4.96419"
                           zFract="0.38526218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.17919"
                           xFract="0.40194795"
                           y3="9.7935"
                           yFract="0.76005655"
                           z3="7.13716"
                           zFract="0.55390261"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86977"
                           xFract="0.6107592"
                           y3="11.54827"
                           yFract="0.89624121"
                           z3="2.88347"
                           zFract="0.22378111"/>
                     <atom elementType="Cu"
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                           x3="5.40945"
                           xFract="0.41981803"
                           y3="11.81059"
                           yFract="0.91659941"
                           z3="1.3633"
                           zFract="0.10580335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.73536"
                           xFract="0.91076094"
                           y3="3.70191"
                           yFract="0.28729882"
                           z3="2.98008"
                           zFract="0.23127884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.60488"
                           xFract="0.59020155"
                           y3="9.52676"
                           yFract="0.73935532"
                           z3="1.01171"
                           zFract="0.07851706"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.64331"
                           xFract="0.59318404"
                           y3="7.50106"
                           yFract="0.58214426"
                           z3="11.48575"
                           zFract="0.89138914"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.36289"
                           xFract="0.41620459"
                           y3="7.92793"
                           yFract="0.6152729"
                           z3="9.3436"
                           zFract="0.72514059"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.67396"
                           xFract="0.59556273"
                           y3="5.5219"
                           yFract="0.42854508"
                           z3="9.19021"
                           zFract="0.71323626"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.96735"
                           xFract="0.46311569"
                           y3="5.37428"
                           yFract="0.41708855"
                           z3="11.27393"
                           zFract="0.87495016"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56719"
                           xFract="0.58727649"
                           y3="7.51964"
                           yFract="0.58358622"
                           z3="7.10344"
                           zFract="0.55128566"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.46463"
                           xFract="0.57931699"
                           y3="5.18273"
                           yFract="0.40222269"
                           z3="5.19225"
                           zFract="0.40296152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47977"
                           xFract="0.42527545"
                           y3="5.54744"
                           yFract="0.4305272"
                           z3="7.31939"
                           zFract="0.56804517"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.7049"
                           xFract="0.59796393"
                           y3="6.9245"
                           yFract="0.53739844"
                           z3="2.76364"
                           zFract="0.21448131"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.6459"
                           xFract="0.43816851"
                           y3="7.57283"
                           yFract="0.5877142"
                           z3="0.89728"
                           zFract="0.06963634"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.55455"
                           xFract="0.58629553"
                           y3="5.11523"
                           yFract="0.39698413"
                           z3="0.40297"
                           zFract="0.0312738"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29253"
                           xFract="0.41074408"
                           y3="5.3030"
                           yFract="0.41155663"
                           z3="3.2308"
                           zFract="0.25073679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.42018"
                           xFract="0.5758673"
                           y3="2.63818"
                           yFract="0.20474458"
                           z3="11.94979"
                           zFract="0.92740248"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.23262"
                           xFract="0.40609456"
                           y3="3.07134"
                           yFract="0.23836137"
                           z3="9.38494"
                           zFract="0.72834892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.99808"
                           xFract="0.46550059"
                           y3="9.11199"
                           yFract="0.70716574"
                           z3="3.0322"
                           zFract="0.23532378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.2614"
                           xFract="0.71876119"
                           y3="0.73135"
                           yFract="0.05675881"
                           z3="7.54496"
                           zFract="0.58555126"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.75908"
                           xFract="0.91260181"
                           y3="0.77167"
                           yFract="0.05988797"
                           z3="5.59279"
                           zFract="0.43404673"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.5042"
                           xFract="0.73760448"
                           y3="2.92309"
                           yFract="0.22685595"
                           z3="5.2479"
                           zFract="0.40728042"/>
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                           x3="11.65394"
                           xFract="0.90444207"
                           y3="11.92721"
                           yFract="0.92565009"
                           z3="11.91752"
                           zFract="0.92489806"/>
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                           id="a35"
                           x3="9.97019"
                           xFract="0.77376916"
                           y3="11.82333"
                           yFract="0.91758814"
                           z3="9.65642"
                           zFract="0.74941801"/>
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                           id="a36"
                           x3="11.59454"
                           xFract="0.89983214"
                           y3="9.45465"
                           yFract="0.73375899"
                           z3="9.94572"
                           zFract="0.77187008"/>
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                           id="a37"
                           x3="9.78145"
                           xFract="0.75912137"
                           y3="9.42469"
                           yFract="0.73143385"
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                           zFract="0.91933976"/>
                     <atom elementType="Cu"
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                           x3="11.71501"
                           xFract="0.90918161"
                           y3="11.7786"
                           yFract="0.91411672"
                           z3="7.69948"
                           zFract="0.59754329"/>
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                           id="a39"
                           x3="9.70526"
                           xFract="0.7532084"
                           y3="11.75326"
                           yFract="0.91215013"
                           z3="5.00243"
                           zFract="0.38822992"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.56384"
                           xFract="0.89744957"
                           y3="9.7157"
                           yFract="0.75401863"
                           z3="5.25034"
                           zFract="0.40746978"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.57175"
                           xFract="0.74284692"
                           y3="9.76955"
                           yFract="0.75819783"
                           z3="7.56754"
                           zFract="0.58730366"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.06643"
                           xFract="0.93645471"
                           y3="11.84778"
                           yFract="0.91948566"
                           z3="3.35043"
                           zFract="0.26002106"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.55181"
                           xFract="0.74129941"
                           y3="11.67599"
                           yFract="0.90615334"
                           z3="1.04896"
                           zFract="0.08140797"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.14077"
                           xFract="0.94222411"
                           y3="9.61485"
                           yFract="0.74619184"
                           z3="1.35755"
                           zFract="0.1053571"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.92984"
                           xFract="0.77063766"
                           y3="9.34378"
                           yFract="0.72515456"
                           z3="3.00065"
                           zFract="0.23287524"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.15862"
                           xFract="0.94360941"
                           y3="7.35991"
                           yFract="0.57118985"
                           z3="11.70503"
                           zFract="0.90840708"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.53076"
                           xFract="0.73966576"
                           y3="7.66994"
                           yFract="0.59525074"
                           z3="9.67505"
                           zFract="0.75086385"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.4875"
                           xFract="0.89152496"
                           y3="5.24893"
                           yFract="0.40736036"
                           z3="9.83293"
                           zFract="0.76311665"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.58224"
                           xFract="0.74366103"
                           y3="5.25636"
                           yFract="0.40793698"
                           z3="11.40855"
                           zFract="0.88539778"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.68961"
                           xFract="0.90721036"
                           y3="7.4208"
                           yFract="0.57591542"
                           z3="7.79106"
                           zFract="0.60465066"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.4617"
                           xFract="0.73430613"
                           y3="7.11139"
                           yFract="0.55190265"
                           z3="5.27294"
                           zFract="0.40922373"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.62288"
                           xFract="0.90203156"
                           y3="5.62438"
                           yFract="0.43649838"
                           z3="5.4290"
                           zFract="0.42133528"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.53511"
                           xFract="0.74000335"
                           y3="4.85398"
                           yFract="0.37670897"
                           z3="7.68879"
                           zFract="0.59671366"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.99553"
                           xFract="0.93095228"
                           y3="7.49872"
                           yFract="0.58196266"
                           z3="3.16098"
                           zFract="0.24531818"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.89476"
                           xFract="0.76791517"
                           y3="7.29534"
                           yFract="0.56617869"
                           z3="1.00244"
                           zFract="0.07779763"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.55206"
                           xFract="0.97414361"
                           y3="5.55042"
                           yFract="0.43075847"
                           z3="1.26896"
                           zFract="0.09848179"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.6367"
                           xFract="0.74788758"
                           y3="5.58091"
                           yFract="0.43312475"
                           z3="3.22531"
                           zFract="0.25031072"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.99591"
                           xFract="0.93098177"
                           y3="3.30506"
                           yFract="0.25649998"
                           z3="11.6256"
                           zFract="0.90224266"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.38867"
                           xFract="0.7286384"
                           y3="2.58034"
                           yFract="0.20025571"
                           z3="10.17816"
                           zFract="0.78990935"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83316"
                           xFract="0.91835103"
                           y3="1.02925"
                           yFract="0.07987831"
                           z3="9.73749"
                           zFract="0.75570971"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.45431"
                           xFract="0.7337326"
                           y3="0.77962"
                           yFract="0.06050496"
                           z3="12.16611"
                           zFract="0.9441907"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.50337"
                           xFract="0.8927566"
                           y3="2.91827"
                           yFract="0.22648187"
                           z3="7.60546"
                           zFract="0.59024656"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.17023"
                           xFract="0.55646912"
                           y3="0.94971"
                           yFract="0.07370535"
                           z3="9.75935"
                           zFract="0.75740623"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.68459"
                           xFract="0.36356291"
                           y3="0.55428"
                           yFract="0.04301671"
                           z3="11.16394"
                           zFract="0.86641402"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.09689"
                           xFract="0.39556079"
                           y3="7.67127"
                           yFract="0.59535396"
                           z3="5.17407"
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                     <atom elementType="Cu"
                           id="a66"
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                           xFract="0.04248509"
                           y3="5.26108"
                           yFract="0.4083033"
                           z3="7.65715"
                           zFract="0.59425813"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.22305"
                           xFract="0.09491879"
                           y3="9.46612"
                           yFract="0.73464916"
                           z3="11.83699"
                           zFract="0.91864827"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.60391"
                           xFract="0.12447667"
                           y3="7.35651"
                           yFract="0.57092598"
                           z3="1.23921"
                           zFract="0.09617294"/>
                     <atom elementType="Cu"
                           id="a69"
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                           xFract="0.24729253"
                           y3="11.46238"
                           yFract="0.88957544"
                           z3="7.50123"
                           zFract="0.58215745"/>
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                           xFract="0.06822232"
                           y3="1.29803"
                           yFract="0.10073786"
                           z3="11.73828"
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                           id="a71"
                           x3="1.83904"
                           xFract="0.14272471"
                           y3="5.59831"
                           yFract="0.43447513"
                           z3="11.84087"
                           zFract="0.91894939"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="1.25763"
                           xFract="0.09760248"
                           y3="11.60688"
                           yFract="0.90078983"
                           z3="5.71977"
                           zFract="0.44390143"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="3.45387"
                           xFract="0.26804886"
                           y3="9.87581"
                           yFract="0.76644449"
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                           zFract="0.41243671"/>
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                           id="a74"
                           x3="0.89397"
                           xFract="0.06937946"
                           y3="9.43146"
                           yFract="0.73195926"
                           z3="7.69393"
                           zFract="0.59711257"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="2.8512"
                           xFract="0.22127669"
                           y3="3.68602"
                           yFract="0.28606562"
                           z3="7.29734"
                           zFract="0.5663339"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="3.64553"
                           xFract="0.28292326"
                           y3="5.57796"
                           yFract="0.4328958"
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                           zFract="0.73445436"/>
                     <atom elementType="Cu"
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                           xFract="0.05236695"
                           y3="3.28565"
                           yFract="0.2549936"
                           z3="9.75905"
                           zFract="0.75738295"/>
                     <atom elementType="Cu"
                           id="a78"
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                           xFract="0.26129617"
                           y3="3.1981"
                           yFract="0.248199"
                           z3="11.52987"
                           zFract="0.89481322"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="3.51847"
                           xFract="0.27306236"
                           y3="12.20572"
                           yFract="0.94726476"
                           z3="3.65792"
                           zFract="0.28388483"/>
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                           id="a80"
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                           xFract="0.07240075"
                           y3="12.13498"
                           yFract="0.94177476"
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                           zFract="0.11407794"/>
                     <atom elementType="Cu"
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                           xFract="0.26728364"
                           y3="10.16863"
                           yFract="0.78916974"
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                           zFract="0.10077977"/>
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                           xFract="0.09254398"
                           y3="7.45597"
                           yFract="0.5786449"
                           z3="10.04481"
                           zFract="0.77956029"/>
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                           id="a83"
                           x3="3.70017"
                           xFract="0.28716378"
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                           xFract="0.90442267"
                           y3="11.92925"
                           yFract="0.92580841"
                           z3="11.91862"
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                           xFract="0.77311337"
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                           z3="9.65805"
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                           xFract="0.89989345"
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                           xFract="0.75907248"
                           y3="9.42659"
                           yFract="0.7315813"
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                           xFract="0.90905201"
                           y3="11.77769"
                           yFract="0.9140461"
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                           xFract="0.753189"
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                           yFract="0.91159368"
                           z3="5.00388"
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                           xFract="0.89750778"
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                           yFract="0.75354522"
                           z3="5.24778"
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                           xFract="0.7428314"
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                           z3="7.56403"
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                     <atom elementType="Cu"
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                           xFract="0.93604028"
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                           yFract="0.91928698"
                           z3="3.3456"
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                           xFract="0.74173091"
                           y3="11.67641"
                           yFract="0.90618593"
                           z3="1.05013"
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                           xFract="0.94187875"
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                           z3="1.36119"
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                           xFract="0.77076649"
                           y3="9.34729"
                           yFract="0.72542697"
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                           yFract="0.5712791"
                           z3="11.70728"
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                           xFract="0.74007398"
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                           xFract="0.89151875"
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                           xFract="0.90750915"
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                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO1O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;s9;;s10;;;;;;;;;;;;;;;;;;s11s16s25;;;;;;;s36;s35;;;s9;;s13;;;;s17;;s48;;s11s21;s51;s19;;;s15;s24s51;;s28;;s59;;;;;;;;s12;;;s69;s12;;;;;;;;s14;s71;;;s64;;;;s31;s22;s31;s29s63s89;;;s86;s22;;;s86;;;;;s103;s1;s27s65;s74;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s104s105;s42s43s44s45;s17s37;s3;s38s39s40s41;s11s24s45s51;s1s93s94s95;s103;s19s53s59s89;s43;s58s59s60s61;s28s29s63s64;s85s92;s93;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s13s39;s31s32s33s62;s15s52;s89s90s91s92;s2s3s4s15;s9s35;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.09236"
                           xFract="0.08477617"
                           y3="1.26876"
                           yFract="0.09846626"
                           z3="3.55188"
                           zFract="0.27565525"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.10674"
                           xFract="0.78436657"
                           y3="3.42578"
                           yFract="0.26586885"
                           z3="0.7646"
                           zFract="0.05933928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.85799"
                           xFract="0.92027804"
                           y3="1.36612"
                           yFract="0.1060222"
                           z3="1.09327"
                           zFract="0.08484679"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.80027"
                           xFract="0.76058196"
                           y3="1.09197"
                           yFract="0.0847459"
                           z3="3.06741"
                           zFract="0.23805637"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.06878"
                           xFract="0.54859576"
                           y3="12.15826"
                           yFract="0.94358148"
                           z3="11.90363"
                           zFract="0.92382008"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.27743"
                           xFract="0.40957219"
                           y3="12.09289"
                           yFract="0.93850822"
                           z3="9.26172"
                           zFract="0.71878603"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.56149"
                           xFract="0.58683413"
                           y3="9.77499"
                           yFract="0.75862002"
                           z3="9.73446"
                           zFract="0.75547456"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24711"
                           xFract="0.40721911"
                           y3="10.16916"
                           yFract="0.78921087"
                           z3="11.99142"
                           zFract="0.93063331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.49035"
                           xFract="0.58131307"
                           y3="11.4196"
                           yFract="0.88625535"
                           z3="7.53849"
                           zFract="0.58504914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.69099"
                           xFract="0.44166787"
                           y3="11.73718"
                           yFract="0.91090219"
                           z3="5.61993"
                           zFract="0.43615302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.78807"
                           xFract="0.60441861"
                           y3="9.19008"
                           yFract="0.71322617"
                           z3="4.96666"
                           zFract="0.38545387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.16832"
                           xFract="0.40110435"
                           y3="9.79837"
                           yFract="0.7604345"
                           z3="7.13625"
                           zFract="0.55383199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86994"
                           xFract="0.6107724"
                           y3="11.5627"
                           yFract="0.8973611"
                           z3="2.8877"
                           zFract="0.22410939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.40436"
                           xFract="0.41942301"
                           y3="11.8177"
                           yFract="0.9171512"
                           z3="1.36386"
                           zFract="0.10584681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.74192"
                           xFract="0.91127005"
                           y3="3.70229"
                           yFract="0.28732831"
                           z3="2.98249"
                           zFract="0.23146588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.60452"
                           xFract="0.59017361"
                           y3="9.52791"
                           yFract="0.73944457"
                           z3="1.00663"
                           zFract="0.07812281"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.63806"
                           xFract="0.59277659"
                           y3="7.50191"
                           yFract="0.58221023"
                           z3="11.49046"
                           zFract="0.89175468"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.37218"
                           xFract="0.41692557"
                           y3="7.93045"
                           yFract="0.61546847"
                           z3="9.33146"
                           zFract="0.72419843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.67758"
                           xFract="0.59584367"
                           y3="5.51395"
                           yFract="0.4279281"
                           z3="9.19604"
                           zFract="0.71368872"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.96418"
                           xFract="0.46286967"
                           y3="5.3760"
                           yFract="0.41722204"
                           z3="11.27901"
                           zFract="0.87534441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56774"
                           xFract="0.58731918"
                           y3="7.52354"
                           yFract="0.58388889"
                           z3="7.1015"
                           zFract="0.5511351"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.46532"
                           xFract="0.57937054"
                           y3="5.18334"
                           yFract="0.40227003"
                           z3="5.19519"
                           zFract="0.40318969"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47795"
                           xFract="0.4251342"
                           y3="5.55303"
                           yFract="0.43096103"
                           z3="7.32284"
                           zFract="0.56831291"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.69867"
                           xFract="0.59748043"
                           y3="6.92642"
                           yFract="0.53754745"
                           z3="2.7744"
                           zFract="0.21531637"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.65193"
                           xFract="0.43863649"
                           y3="7.56948"
                           yFract="0.58745422"
                           z3="0.89608"
                           zFract="0.06954321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.54565"
                           xFract="0.58560481"
                           y3="5.12165"
                           yFract="0.39748238"
                           z3="0.40688"
                           zFract="0.03157725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29164"
                           xFract="0.410675"
                           y3="5.30656"
                           yFract="0.41183292"
                           z3="3.23342"
                           zFract="0.25094012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.42508"
                           xFract="0.57624758"
                           y3="2.63987"
                           yFract="0.20487573"
                           z3="11.94317"
                           zFract="0.92688871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.22489"
                           xFract="0.40549465"
                           y3="3.07274"
                           yFract="0.23847002"
                           z3="9.3764"
                           zFract="0.72768614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.99307"
                           xFract="0.46511177"
                           y3="9.11331"
                           yFract="0.70726819"
                           z3="3.03565"
                           zFract="0.23559153"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26194"
                           xFract="0.7188031"
                           y3="0.73804"
                           yFract="0.057278"
                           z3="7.54207"
                           zFract="0.58532697"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.75014"
                           xFract="0.91190799"
                           y3="0.78087"
                           yFract="0.06060197"
                           z3="5.59055"
                           zFract="0.43387289"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.50896"
                           xFract="0.7379739"
                           y3="2.9296"
                           yFract="0.22736118"
                           z3="5.23408"
                           zFract="0.40620787"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65352"
                           xFract="0.90440948"
                           y3="11.9313"
                           yFract="0.9259675"
                           z3="11.91981"
                           zFract="0.92507578"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.95336"
                           xFract="0.77246301"
                           y3="11.82505"
                           yFract="0.91772163"
                           z3="9.6598"
                           zFract="0.74968033"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.59618"
                           xFract="0.89995942"
                           y3="9.45443"
                           yFract="0.73374192"
                           z3="9.9520"
                           zFract="0.77235746"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.78006"
                           xFract="0.7590135"
                           y3="9.42844"
                           yFract="0.73172488"
                           z3="11.84165"
                           zFract="0.91900992"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.71167"
                           xFract="0.9089224"
                           y3="11.77675"
                           yFract="0.91397315"
                           z3="7.69926"
                           zFract="0.59752622"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.70478"
                           xFract="0.75317115"
                           y3="11.73892"
                           yFract="0.91103723"
                           z3="5.00542"
                           zFract="0.38846197"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.5654"
                           xFract="0.89757064"
                           y3="9.70354"
                           yFract="0.75307491"
                           z3="5.24526"
                           zFract="0.40707553"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.57131"
                           xFract="0.74281277"
                           y3="9.76377"
                           yFract="0.75774926"
                           z3="7.56052"
                           zFract="0.58675885"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.05567"
                           xFract="0.93561964"
                           y3="11.84263"
                           yFract="0.91908598"
                           z3="3.34076"
                           zFract="0.25927059"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.5632"
                           xFract="0.74218337"
                           y3="11.67668"
                           yFract="0.90620689"
                           z3="1.05144"
                           zFract="0.08160044"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.1319"
                           xFract="0.94153572"
                           y3="9.60892"
                           yFract="0.74573162"
                           z3="1.36471"
                           zFract="0.10591278"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.93318"
                           xFract="0.77089688"
                           y3="9.35086"
                           yFract="0.72570403"
                           z3="2.9999"
                           zFract="0.23281704"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.15418"
                           xFract="0.94326483"
                           y3="7.36227"
                           yFract="0.57137301"
                           z3="11.70965"
                           zFract="0.90876563"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.54132"
                           xFract="0.7404853"
                           y3="7.67435"
                           yFract="0.595593"
                           z3="9.67815"
                           zFract="0.75110444"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48735"
                           xFract="0.89151331"
                           y3="5.24581"
                           yFract="0.40711822"
                           z3="9.83051"
                           zFract="0.76292883"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.59512"
                           xFract="0.74466062"
                           y3="5.24999"
                           yFract="0.40744262"
                           z3="11.41203"
                           zFract="0.88566786"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.69716"
                           xFract="0.9077963"
                           y3="7.41238"
                           yFract="0.57526196"
                           z3="7.78658"
                           zFract="0.60430297"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.47128"
                           xFract="0.73504962"
                           y3="7.11878"
                           yFract="0.55247617"
                           z3="5.27359"
                           zFract="0.40927418"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.61831"
                           xFract="0.90167689"
                           y3="5.61883"
                           yFract="0.43606765"
                           z3="5.4242"
                           zFract="0.42096276"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.53065"
                           xFract="0.73965722"
                           y3="4.86419"
                           yFract="0.37750135"
                           z3="7.6843"
                           zFract="0.5963652"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.99549"
                           xFract="0.93094918"
                           y3="7.50065"
                           yFract="0.58211244"
                           z3="3.16323"
                           zFract="0.2454928"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.88701"
                           xFract="0.7673137"
                           y3="7.29471"
                           yFract="0.56612979"
                           z3="1.0100"
                           zFract="0.07838435"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.54957"
                           xFract="0.97395037"
                           y3="5.55396"
                           yFract="0.4310332"
                           z3="1.26926"
                           zFract="0.09850507"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.63846"
                           xFract="0.74802417"
                           y3="5.5854"
                           yFract="0.43347321"
                           z3="3.23265"
                           zFract="0.25088036"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="12.00337"
                           xFract="0.93156073"
                           y3="3.29451"
                           yFract="0.25568121"
                           z3="11.62247"
                           zFract="0.90199974"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.39199"
                           xFract="0.72889606"
                           y3="2.58374"
                           yFract="0.20051958"
                           z3="10.16667"
                           zFract="0.78901763"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83314"
                           xFract="0.91834948"
                           y3="1.02873"
                           yFract="0.07983795"
                           z3="9.73862"
                           zFract="0.75579741"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.44354"
                           xFract="0.73289676"
                           y3="0.78088"
                           yFract="0.06060274"
                           z3="12.16724"
                           zFract="0.9442784"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.50645"
                           xFract="0.89299563"
                           y3="2.92016"
                           yFract="0.22662855"
                           z3="7.61659"
                           zFract="0.59111034"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.17283"
                           xFract="0.5566709"
                           y3="0.94739"
                           yFract="0.0735253"
                           z3="9.7458"
                           zFract="0.75635464"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.69146"
                           xFract="0.36409608"
                           y3="0.56497"
                           yFract="0.04384634"
                           z3="11.17007"
                           zFract="0.86688976"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.10322"
                           xFract="0.39605205"
                           y3="7.66735"
                           yFract="0.59504974"
                           z3="5.16443"
                           zFract="0.40080246"/>
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                           yFract="0.28733762"
                           z3="2.98379"
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                     <atom elementType="Cu"
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                           xFract="0.59017283"
                           y3="9.52835"
                           yFract="0.73947872"
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                     <atom elementType="Cu"
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                           xFract="0.59257326"
                           y3="7.50235"
                           yFract="0.58224437"
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                     <atom elementType="Cu"
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                           xFract="0.41729189"
                           y3="7.93161"
                           yFract="0.6155585"
                           z3="9.32543"
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                           xFract="0.59598957"
                           y3="5.50972"
                           yFract="0.42759982"
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                           xFract="0.46273075"
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                           yFract="0.417288"
                           z3="11.28154"
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                           xFract="0.58734479"
                           y3="7.52559"
                           yFract="0.58404799"
                           z3="7.10072"
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                           xFract="0.57939382"
                           y3="5.18379"
                           yFract="0.40230495"
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                           xFract="0.42505038"
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                           yFract="0.43116514"
                           z3="7.32466"
                           zFract="0.56845416"/>
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                           xFract="0.59722122"
                           y3="6.92744"
                           yFract="0.53762661"
                           z3="2.77969"
                           zFract="0.21572692"/>
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                           xFract="0.43886776"
                           y3="7.56772"
                           yFract="0.58731763"
                           z3="0.89555"
                           zFract="0.06950208"/>
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                           xFract="0.58525402"
                           y3="5.12495"
                           yFract="0.39773848"
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                           zFract="0.03174489"/>
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                           xFract="0.41065871"
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                           yFract="0.41198115"
                           z3="3.23444"
                           zFract="0.25101928"/>
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                           xFract="0.57643617"
                           y3="2.64077"
                           yFract="0.20494558"
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                           zFract="0.92662562"/>
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                           xFract="0.40519819"
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                           yFract="0.2385259"
                           z3="9.37229"
                           zFract="0.72736717"/>
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                           xFract="0.46491309"
                           y3="9.1139"
                           yFract="0.70731398"
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                           zFract="0.235732"/>
                     <atom elementType="Cu"
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                           xFract="0.71883337"
                           y3="0.74142"
                           yFract="0.05754032"
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                           xFract="0.91155177"
                           y3="0.78561"
                           yFract="0.06096983"
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                           xFract="0.73818189"
                           y3="2.93243"
                           yFract="0.22758081"
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                           xFract="0.90440249"
                           y3="11.9334"
                           yFract="0.92613048"
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                           zFract="0.9251759"/>
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                           xFract="0.77182119"
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                           xFract="0.9000316"
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                           xFract="0.75894365"
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                           xFract="0.7531533"
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                           yFract="0.91048"
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                           xFract="0.89763738"
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                           xFract="0.93519435"
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                           yFract="0.91888342"
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                           zFract="0.25889419"/>
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                           xFract="0.74265445"
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                           xFract="0.94119657"
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
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                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
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                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
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                     <bond atomRefs2="a99 a139" order="S"/>
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                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
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                     <bond atomRefs2="a104 a112" order="S"/>
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                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.0891"
                           xFract="0.08452316"
                           y3="1.28335"
                           yFract="0.09959857"
                           z3="3.55645"
                           zFract="0.27600992"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.10993"
                           xFract="0.78461414"
                           y3="3.41812"
                           yFract="0.26527437"
                           z3="0.76979"
                           zFract="0.05974207"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.86097"
                           xFract="0.92050931"
                           y3="1.35463"
                           yFract="0.10513049"
                           z3="1.09748"
                           zFract="0.08517352"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.80063"
                           xFract="0.7606099"
                           y3="1.08489"
                           yFract="0.08419643"
                           z3="3.07869"
                           zFract="0.23893179"/>
                     <atom elementType="Cu"
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                           x3="7.07725"
                           xFract="0.5492531"
                           y3="12.14424"
                           yFract="0.94249341"
                           z3="11.90724"
                           zFract="0.92410025"/>
                     <atom elementType="Cu"
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                           x3="5.27897"
                           xFract="0.40969171"
                           y3="12.08753"
                           yFract="0.93809224"
                           z3="9.26059"
                           zFract="0.71869833"/>
                     <atom elementType="Cu"
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                           x3="7.55247"
                           xFract="0.5861341"
                           y3="9.77329"
                           yFract="0.75848809"
                           z3="9.74108"
                           zFract="0.75598833"/>
                     <atom elementType="Cu"
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                           x3="5.25161"
                           xFract="0.40756835"
                           y3="10.15895"
                           yFract="0.78841849"
                           z3="11.98963"
                           zFract="0.93049439"/>
                     <atom elementType="Cu"
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                           x3="7.49325"
                           xFract="0.58153814"
                           y3="11.41025"
                           yFract="0.88552972"
                           z3="7.5278"
                           zFract="0.5842195"/>
                     <atom elementType="Cu"
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                           x3="5.69129"
                           xFract="0.44169115"
                           y3="11.7383"
                           yFract="0.91098911"
                           z3="5.62145"
                           zFract="0.43627099"/>
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                           id="a11"
                           x3="7.79212"
                           xFract="0.60473292"
                           y3="9.18797"
                           yFract="0.71306242"
                           z3="4.96913"
                           zFract="0.38564556"/>
                     <atom elementType="Cu"
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                           x3="5.15774"
                           xFract="0.40028326"
                           y3="9.80293"
                           yFract="0.7607884"
                           z3="7.1357"
                           zFract="0.5537893"/>
                     <atom elementType="Cu"
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                           x3="7.86993"
                           xFract="0.61077162"
                           y3="11.57727"
                           yFract="0.89849185"
                           z3="2.89237"
                           zFract="0.22447182"/>
                     <atom elementType="Cu"
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                           x3="5.3984"
                           xFract="0.41896046"
                           y3="11.82584"
                           yFract="0.91778294"
                           z3="1.3636"
                           zFract="0.10582663"/>
                     <atom elementType="Cu"
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                           x3="11.7486"
                           xFract="0.91178847"
                           y3="3.70247"
                           yFract="0.28734228"
                           z3="2.98515"
                           zFract="0.23167232"/>
                     <atom elementType="Cu"
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                           x3="7.60461"
                           xFract="0.5901806"
                           y3="9.52869"
                           yFract="0.73950511"
                           z3="1.00112"
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                           x3="7.63279"
                           xFract="0.5923676"
                           y3="7.50278"
                           yFract="0.58227775"
                           z3="11.49525"
                           zFract="0.89212642"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.38168"
                           xFract="0.41766285"
                           y3="7.93269"
                           yFract="0.61564232"
                           z3="9.31943"
                           zFract="0.7232648"/>
                     <atom elementType="Cu"
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                           x3="7.68138"
                           xFract="0.59613858"
                           y3="5.50535"
                           yFract="0.42726067"
                           z3="9.20189"
                           zFract="0.71414273"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.96047"
                           xFract="0.46258174"
                           y3="5.3777"
                           yFract="0.41735397"
                           z3="11.28407"
                           zFract="0.87573711"/>
                     <atom elementType="Cu"
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                           xFract="0.5873735"
                           y3="7.52769"
                           yFract="0.58421097"
                           z3="7.10006"
                           zFract="0.55102334"/>
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                           xFract="0.57941478"
                           y3="5.18432"
                           yFract="0.40234609"
                           z3="5.1984"
                           zFract="0.40343881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47567"
                           xFract="0.42495725"
                           y3="5.55818"
                           yFract="0.43136071"
                           z3="7.32655"
                           zFract="0.56860084"/>
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                           x3="7.69183"
                           xFract="0.59694959"
                           y3="6.92851"
                           yFract="0.53770965"
                           z3="2.78491"
                           zFract="0.21613204"/>
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                           id="a25"
                           x3="5.65786"
                           xFract="0.4390967"
                           y3="7.56594"
                           yFract="0.58717948"
                           z3="0.89506"
                           zFract="0.06946405"/>
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                           x3="7.53659"
                           xFract="0.58490168"
                           y3="5.12828"
                           yFract="0.39799692"
                           z3="0.41132"
                           zFract="0.03192183"/>
                     <atom elementType="Cu"
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                           x3="5.29139"
                           xFract="0.4106556"
                           y3="5.31047"
                           yFract="0.41213637"
                           z3="3.23527"
                           zFract="0.25108369"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.42993"
                           xFract="0.57662398"
                           y3="2.6417"
                           yFract="0.20501776"
                           z3="11.93634"
                           zFract="0.92635865"/>
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                           id="a29"
                           x3="5.21728"
                           xFract="0.40490405"
                           y3="3.07418"
                           yFract="0.23858178"
                           z3="9.36829"
                           zFract="0.72705674"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.98791"
                           xFract="0.46471131"
                           y3="9.11444"
                           yFract="0.70735588"
                           z3="3.03934"
                           zFract="0.23587791"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.2628"
                           xFract="0.71886985"
                           y3="0.74481"
                           yFract="0.05780341"
                           z3="7.53923"
                           zFract="0.58510657"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.7409"
                           xFract="0.91119089"
                           y3="0.79043"
                           yFract="0.0613439"
                           z3="5.58837"
                           zFract="0.43370371"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.5145"
                           xFract="0.73840385"
                           y3="2.93498"
                           yFract="0.22777871"
                           z3="5.22136"
                           zFract="0.4052207"/>
                     <atom elementType="Cu"
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                           x3="11.65344"
                           xFract="0.90440327"
                           y3="11.93554"
                           yFract="0.92629656"
                           z3="11.92251"
                           zFract="0.92528533"/>
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                           xFract="0.77118791"
                           y3="11.82626"
                           yFract="0.91781553"
                           z3="9.66374"
                           zFract="0.7499861"/>
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                           xFract="0.90011231"
                           y3="9.45432"
                           yFract="0.73373338"
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                           zFract="0.77282854"/>
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                           z3="11.83786"
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                           yFract="0.91382724"
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                           zFract="0.38871963"/>
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                           xFract="0.93476595"
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                           yFract="0.91867854"
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                           zFract="0.25851857"/>
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                           y3="11.67683"
                           yFract="0.90621853"
                           z3="1.05446"
                           zFract="0.08183481"/>
                     <atom elementType="Cu"
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                           x3="12.12319"
                           xFract="0.94085975"
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                           yFract="0.74525045"
                           z3="1.37139"
                           zFract="0.1064312"/>
                     <atom elementType="Cu"
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                           x3="9.93653"
                           xFract="0.77115686"
                           y3="9.35813"
                           yFract="0.72626824"
                           z3="2.99921"
                           zFract="0.23276349"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.14972"
                           xFract="0.9429187"
                           y3="7.36489"
                           yFract="0.57157634"
                           z3="11.7148"
                           zFract="0.90916531"/>
                     <atom elementType="Cu"
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                           x3="9.55203"
                           xFract="0.74131648"
                           y3="7.67865"
                           yFract="0.59592671"
                           z3="9.68114"
                           zFract="0.75133649"/>
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               <molecule id="calculation.position.232">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           id="a1"
                           x3="1.08736"
                           xFract="0.08438812"
                           y3="1.2905"
                           yFract="0.10015347"
                           z3="3.55876"
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                     <atom elementType="Cu"
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                           x3="10.11121"
                           xFract="0.78471347"
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                           yFract="0.26498799"
                           z3="0.7721"
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                     <atom elementType="Cu"
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                           x3="11.86252"
                           xFract="0.92062961"
                           y3="1.34875"
                           yFract="0.10467415"
                           z3="1.09953"
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                     <atom elementType="Cu"
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                           yFract="0.08393644"
                           z3="3.08424"
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                     <atom elementType="Cu"
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                           y3="12.13721"
                           yFract="0.94194782"
                           z3="11.90917"
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                     <atom elementType="Cu"
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                           xFract="0.40975612"
                           y3="12.08462"
                           yFract="0.9378664"
                           z3="9.26016"
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                     <atom elementType="Cu"
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                           xFract="0.58576934"
                           y3="9.77251"
                           yFract="0.75842756"
                           z3="9.7444"
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                           x3="5.25385"
                           xFract="0.40774219"
                           y3="10.15375"
                           yFract="0.78801493"
                           z3="11.98873"
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                           xFract="0.58165998"
                           y3="11.40571"
                           yFract="0.88517738"
                           z3="7.52253"
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                     <atom elementType="Cu"
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                           xFract="0.44168727"
                           y3="11.73909"
                           yFract="0.91105042"
                           z3="5.62208"
                           zFract="0.43631988"/>
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                           x3="7.79412"
                           xFract="0.60488814"
                           y3="9.18697"
                           yFract="0.71298481"
                           z3="4.97038"
                           zFract="0.38574257"/>
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                           xFract="0.3998828"
                           y3="9.80511"
                           yFract="0.76095758"
                           z3="7.13555"
                           zFract="0.55377766"/>
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                           xFract="0.61076541"
                           y3="11.5846"
                           yFract="0.89906072"
                           z3="2.89484"
                           zFract="0.22466351"/>
                     <atom elementType="Cu"
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                           xFract="0.41870668"
                           y3="11.83025"
                           yFract="0.91812519"
                           z3="1.36318"
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                     <atom elementType="Cu"
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                           xFract="0.91205157"
                           y3="3.70247"
                           yFract="0.28734228"
                           z3="2.98657"
                           zFract="0.23178252"/>
                     <atom elementType="Cu"
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                           y3="7.50321"
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                           y3="7.93368"
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                           z3="9.31347"
                           zFract="0.72280226"/>
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                           y3="5.50084"
                           yFract="0.42691065"
                           z3="9.20484"
                           zFract="0.71437167"/>
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                           xFract="0.46242187"
                           y3="5.37854"
                           yFract="0.41741916"
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                           y3="7.52986"
                           yFract="0.58437938"
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                           y3="5.56056"
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                           y3="7.56415"
                           yFract="0.58704056"
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                           zFract="0.06942913"/>
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                           xFract="0.58454779"
                           y3="5.13166"
                           yFract="0.39825923"
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                           xFract="0.41066569"
                           y3="5.31257"
                           yFract="0.41229935"
                           z3="3.23589"
                           zFract="0.25113181"/>
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                           xFract="0.57681102"
                           y3="2.64267"
                           yFract="0.20509304"
                           z3="11.93283"
                           zFract="0.92608624"/>
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                           xFract="0.40461457"
                           y3="3.07491"
                           yFract="0.23863843"
                           z3="9.36441"
                           zFract="0.72675562"/>
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                           id="a30"
                           x3="5.98525"
                           xFract="0.46450487"
                           y3="9.11493"
                           yFract="0.70739391"
                           z3="3.04128"
                           zFract="0.23602847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26334"
                           xFract="0.71891175"
                           y3="0.7482"
                           yFract="0.0580665"
                           z3="7.53785"
                           zFract="0.58499947"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.73621"
                           xFract="0.91082691"
                           y3="0.79533"
                           yFract="0.06172418"
                           z3="5.58728"
                           zFract="0.43361911"/>
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                           x3="9.51753"
                           xFract="0.738639"
                           y3="2.9373"
                           yFract="0.22795876"
                           z3="5.21538"
                           zFract="0.4047566"/>
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                           id="a34"
                           x3="11.65357"
                           xFract="0.90441336"
                           y3="11.93776"
                           yFract="0.92646885"
                           z3="11.92403"
                           zFract="0.92540329"/>
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                           y3="11.82664"
                           yFract="0.91784502"
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                           zFract="0.75015762"/>
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                           xFract="0.90020156"
                           y3="9.45426"
                           yFract="0.73372872"
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                           y3="9.43362"
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                           zFract="0.9185823"/>
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                     <atom elementType="Cu"
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                           y3="2.92313"
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                     <atom elementType="Cu"
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                           z3="1.21832"
                           zFract="0.0945517"/>
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                           xFract="0.24647066"
                           y3="11.4588"
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                           zFract="0.58110508"/>
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                     <atom elementType="Cu"
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                           yFract="0.58455167"
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                           yFract="0.43172081"
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                           xFract="0.59637218"
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                           yFract="0.53788659"
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                           y3="5.31477"
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                           xFract="0.57699573"
                           y3="2.64368"
                           yFract="0.20517142"
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                           yFract="0.70742806"
                           z3="3.04329"
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                           xFract="0.71895832"
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                           xFract="0.9104606"
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                           xFract="0.73888657"
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                           zFract="0.4043088"/>
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                           xFract="0.90443276"
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                           xFract="0.76995549"
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
                     <bond atomRefs2="a86 a95" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a103 a126" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.08369"
                           xFract="0.0841033"
                           y3="1.30454"
                           yFract="0.10124309"
                           z3="3.5634"
                           zFract="0.27654929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.11303"
                           xFract="0.78485472"
                           y3="3.40739"
                           yFract="0.26444163"
                           z3="0.77605"
                           zFract="0.06022789"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.86573"
                           xFract="0.92087873"
                           y3="1.33672"
                           yFract="0.10374052"
                           z3="1.1035"
                           zFract="0.08564072"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.80165"
                           xFract="0.76068906"
                           y3="1.07531"
                           yFract="0.08345294"
                           z3="3.09511"
                           zFract="0.24020612"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.09063"
                           xFract="0.5502915"
                           y3="12.12312"
                           yFract="0.94085432"
                           z3="11.91324"
                           zFract="0.9245659"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.2816"
                           xFract="0.40989582"
                           y3="12.07836"
                           yFract="0.93738058"
                           z3="9.25959"
                           zFract="0.71862072"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.53804"
                           xFract="0.58501421"
                           y3="9.7711"
                           yFract="0.75831813"
                           z3="9.75105"
                           zFract="0.75676208"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.25831"
                           xFract="0.40808832"
                           y3="10.14315"
                           yFract="0.78719228"
                           z3="11.98691"
                           zFract="0.9302833"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.49821"
                           xFract="0.58192308"
                           y3="11.39693"
                           yFract="0.88449597"
                           z3="7.51224"
                           zFract="0.58301192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.69083"
                           xFract="0.44165545"
                           y3="11.74105"
                           yFract="0.91120253"
                           z3="5.6231"
                           zFract="0.43639904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.79803"
                           xFract="0.60519159"
                           y3="9.18507"
                           yFract="0.71283736"
                           z3="4.9729"
                           zFract="0.38593815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.14255"
                           xFract="0.39910439"
                           y3="9.80928"
                           yFract="0.76128121"
                           z3="7.13546"
                           zFract="0.55377068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86949"
                           xFract="0.61073747"
                           y3="11.59931"
                           yFract="0.90020234"
                           z3="2.90007"
                           zFract="0.2250694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.38806"
                           xFract="0.41815799"
                           y3="11.83968"
                           yFract="0.91885703"
                           z3="1.36182"
                           zFract="0.10568849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.75882"
                           xFract="0.91258163"
                           y3="3.7023"
                           yFract="0.28732908"
                           z3="2.98955"
                           zFract="0.23201379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.60554"
                           xFract="0.59025277"
                           y3="9.52913"
                           yFract="0.73953926"
                           z3="0.99213"
                           zFract="0.07699749"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.6247"
                           xFract="0.59173975"
                           y3="7.50401"
                           yFract="0.5823732"
                           z3="11.50238"
                           zFract="0.89267977"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.39643"
                           xFract="0.41880757"
                           y3="7.93535"
                           yFract="0.61584875"
                           z3="9.3017"
                           zFract="0.72188881"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.6872"
                           xFract="0.59659026"
                           y3="5.49149"
                           yFract="0.42618502"
                           z3="9.2108"
                           zFract="0.71483422"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.95385"
                           xFract="0.46206797"
                           y3="5.38017"
                           yFract="0.41754566"
                           z3="11.29167"
                           zFract="0.87632693"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56976"
                           xFract="0.58747595"
                           y3="7.53435"
                           yFract="0.58472784"
                           z3="7.09883"
                           zFract="0.55092789"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.46663"
                           xFract="0.57947221"
                           y3="5.18642"
                           yFract="0.40250906"
                           z3="5.2036"
                           zFract="0.40384237"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4713"
                           xFract="0.42461811"
                           y3="5.56494"
                           yFract="0.43188534"
                           z3="7.33265"
                           zFract="0.56907425"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.68045"
                           xFract="0.59606641"
                           y3="6.93201"
                           yFract="0.53798128"
                           z3="2.80023"
                           zFract="0.21732099"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66637"
                           xFract="0.43975715"
                           y3="7.56062"
                           yFract="0.58676661"
                           z3="0.89376"
                           zFract="0.06936316"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.52289"
                           xFract="0.58383845"
                           y3="5.13849"
                           yFract="0.3987893"
                           z3="0.41885"
                           zFract="0.03250622"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29232"
                           xFract="0.41072778"
                           y3="5.31707"
                           yFract="0.41264858"
                           z3="3.2365"
                           zFract="0.25117915"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.43708"
                           xFract="0.57717888"
                           y3="2.64472"
                           yFract="0.20525213"
                           z3="11.92563"
                           zFract="0.92552746"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.20622"
                           xFract="0.40404571"
                           y3="3.07631"
                           yFract="0.23874708"
                           z3="9.35704"
                           zFract="0.72618365"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.97974"
                           xFract="0.46407725"
                           y3="9.11576"
                           yFract="0.70745833"
                           z3="3.04538"
                           zFract="0.23634666"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26459"
                           xFract="0.71900876"
                           y3="0.75495"
                           yFract="0.05859036"
                           z3="7.5352"
                           zFract="0.58479381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.72675"
                           xFract="0.91009273"
                           y3="0.80529"
                           yFract="0.06249716"
                           z3="5.58505"
                           zFract="0.43344605"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.52403"
                           xFract="0.73914345"
                           y3="2.94134"
                           yFract="0.2282723"
                           z3="5.20404"
                           zFract="0.40387652"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.6542"
                           xFract="0.90446225"
                           y3="11.94243"
                           yFract="0.92683128"
                           z3="11.92749"
                           zFract="0.92567182"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.91334"
                           xFract="0.76935713"
                           y3="11.82689"
                           yFract="0.91786442"
                           z3="9.67094"
                           zFract="0.75054488"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.6020"
                           xFract="0.9004111"
                           y3="9.45405"
                           yFract="0.73371243"
                           z3="9.96651"
                           zFract="0.77348356"/>
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                           xFract="0.75856027"
                           y3="9.43675"
                           yFract="0.7323698"
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                           zFract="0.91834482"/>
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                           xFract="0.90829921"
                           y3="11.77217"
                           yFract="0.9136177"
                           z3="7.69776"
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                           xFract="0.7530819"
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                           yFract="0.90826506"
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                           zFract="0.38914492"/>
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                           yFract="0.75656806"
                           z3="7.54269"
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                           xFract="0.93346524"
                           y3="11.82948"
                           yFract="0.91806543"
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                           zFract="0.25740023"/>
                     <atom elementType="Cu"
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                           xFract="0.74469012"
                           y3="11.67636"
                           yFract="0.90618205"
                           z3="1.05981"
                           zFract="0.08225002"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.11035"
                           xFract="0.93986326"
                           y3="9.5930"
                           yFract="0.7444961"
                           z3="1.38058"
                           zFract="0.10714442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.9414"
                           xFract="0.77153482"
                           y3="9.3692"
                           yFract="0.72712737"
                           z3="2.99839"
                           zFract="0.23269985"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.14317"
                           xFract="0.94241037"
                           y3="7.36941"
                           yFract="0.57192713"
                           z3="11.72366"
                           zFract="0.90985292"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.56829"
                           xFract="0.7425784"
                           y3="7.68492"
                           yFract="0.59641332"
                           z3="9.68542"
                           zFract="0.75166865"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48696"
                           xFract="0.89148305"
                           y3="5.23983"
                           yFract="0.40665412"
                           z3="9.82453"
                           zFract="0.76246474"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.6285"
                           xFract="0.74725119"
                           y3="5.23626"
                           yFract="0.40637706"
                           z3="11.4209"
                           zFract="0.88635624"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.71306"
                           xFract="0.90903028"
                           y3="7.38915"
                           yFract="0.57345912"
                           z3="7.77349"
                           zFract="0.60328708"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.49743"
                           xFract="0.73707907"
                           y3="7.1365"
                           yFract="0.55385139"
                           z3="5.27852"
                           zFract="0.40965678"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.60709"
                           xFract="0.90080613"
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                           xFract="0.78489585"
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                           yFract="0.26418397"
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                     <atom elementType="Cu"
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                           yFract="0.10326478"
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                     <atom elementType="Cu"
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                           yFract="0.93712136"
                           z3="9.25943"
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                           xFract="0.58462384"
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                           yFract="0.75826846"
                           z3="9.75437"
                           zFract="0.75701974"/>
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                           xFract="0.40826139"
                           y3="10.13778"
                           yFract="0.78677553"
                           z3="11.98598"
                           zFract="0.93021112"/>
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                           xFract="0.5820651"
                           y3="11.39271"
                           yFract="0.88416847"
                           z3="7.50722"
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                           xFract="0.44162751"
                           y3="11.74219"
                           yFract="0.911291"
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                           xFract="0.60533827"
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                           yFract="0.71276984"
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                           zFract="0.38603826"/>
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                           xFract="0.39872799"
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                           yFract="0.76143643"
                           z3="7.1355"
                           zFract="0.55377378"/>
                     <atom elementType="Cu"
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                           xFract="0.61071574"
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                           yFract="0.90077508"
                           z3="2.90281"
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                           xFract="0.41786463"
                           y3="11.84466"
                           yFract="0.91924352"
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                           zFract="0.10561631"/>
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                           xFract="0.91284938"
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                           yFract="0.28731511"
                           z3="2.9911"
                           zFract="0.23213408"/>
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                           xFract="0.59029235"
                           y3="9.5291"
                           yFract="0.73953693"
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                     <atom elementType="Cu"
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                           xFract="0.59152555"
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                           yFract="0.58240114"
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                           xFract="0.59674005"
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                           yFract="0.41760697"
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                           xFract="0.57949083"
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                           xFract="0.59574976"
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                           zFract="0.21770748"/>
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                           xFract="0.43996592"
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                           xFract="0.58348455"
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                           xFract="0.41078055"
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                           xFract="0.57735971"
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                           zFract="0.72591435"/>
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                           xFract="0.46385529"
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                           xFract="0.90972487"
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                           xFract="0.76877196"
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                     <atom elementType="Cu"
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                           xFract="0.90066876"
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                           yFract="0.73367906"
                           z3="9.97149"
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                           xFract="0.75830571"
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                           yFract="0.73259254"
                           z3="11.83051"
                           zFract="0.91814537"/>
                     <atom elementType="Cu"
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                           xFract="0.90807725"
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                           yFract="0.9134943"
                           z3="7.69698"
                           zFract="0.59734927"/>
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                           xFract="0.75304154"
                           y3="11.68914"
                           yFract="0.90717389"
                           z3="5.01812"
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                           xFract="0.89809217"
                           y3="9.6627"
                           yFract="0.74990539"
                           z3="5.22906"
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                           xFract="0.74269326"
                           y3="9.74241"
                           yFract="0.75609155"
                           z3="7.53528"
                           zFract="0.58480001"/>
                     <atom elementType="Cu"
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                           xFract="0.93259525"
                           y3="11.82434"
                           yFract="0.91766652"
                           z3="3.30729"
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                     <atom elementType="Cu"
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                           xFract="0.74576654"
                           y3="11.67583"
                           yFract="0.90614092"
                           z3="1.06373"
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                     <atom elementType="Cu"
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                           xFract="0.93921058"
                           y3="9.58628"
                           yFract="0.74397457"
                           z3="1.38618"
                           zFract="0.10757903"/>
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                           xFract="0.77176919"
                           y3="9.37654"
                           yFract="0.72769701"
                           z3="2.99807"
                           zFract="0.23267501"/>
                     <atom elementType="Cu"
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                           xFract="0.94208674"
                           y3="7.37285"
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                           z3="11.73038"
                           zFract="0.91037445"/>
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                           xFract="0.7434251"
                           y3="7.6890"
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                           z3="9.68813"
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                           xFract="0.8914652"
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                           yFract="0.4065346"
                           z3="9.82231"
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                           xFract="0.74833538"
                           y3="5.23192"
                           yFract="0.40604024"
                           z3="11.42436"
                           zFract="0.88662477"/>
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                           xFract="0.90941599"
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                           xFract="0.73878568"
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                           z3="7.66473"
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                     <atom elementType="Cu"
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                           zFract="0.24622231"/>
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                           xFract="0.76538514"
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                           xFract="0.97364614"
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                           z3="1.26216"
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                           xFract="0.74893994"
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                           xFract="0.89376939"
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                           xFract="0.55777604"
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                           zFract="0.86891844"/>
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                           xFract="0.09590131"
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                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.07784"
                           xFract="0.08364929"
                           y3="1.32497"
                           yFract="0.10282862"
                           z3="3.57026"
                           zFract="0.27708169"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.11378"
                           xFract="0.78491293"
                           y3="3.3979"
                           yFract="0.26370513"
                           z3="0.77996"
                           zFract="0.06053134"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.8708"
                           xFract="0.9212722"
                           y3="1.31814"
                           yFract="0.10229856"
                           z3="1.10919"
                           zFract="0.08608231"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.80346"
                           xFract="0.76082953"
                           y3="1.06726"
                           yFract="0.0828282"
                           z3="3.11069"
                           zFract="0.24141526"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.10477"
                           xFract="0.55138888"
                           y3="12.10198"
                           yFract="0.93921368"
                           z3="11.9199"
                           zFract="0.92508277"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.28458"
                           xFract="0.41012709"
                           y3="12.06794"
                           yFract="0.9365719"
                           z3="9.2594"
                           zFract="0.71860598"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.5227"
                           xFract="0.5838237"
                           y3="9.76928"
                           yFract="0.75817688"
                           z3="9.76098"
                           zFract="0.75753273"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.26505"
                           xFract="0.4086114"
                           y3="10.12693"
                           yFract="0.78593348"
                           z3="11.98404"
                           zFract="0.93006056"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.50399"
                           xFract="0.58237165"
                           y3="11.38467"
                           yFract="0.8835445"
                           z3="7.49752"
                           zFract="0.58186953"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.68951"
                           xFract="0.44155301"
                           y3="11.74476"
                           yFract="0.91149046"
                           z3="5.6241"
                           zFract="0.43647665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.80357"
                           xFract="0.60562154"
                           y3="9.18265"
                           yFract="0.71264954"
                           z3="4.97686"
                           zFract="0.38624547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.12838"
                           xFract="0.39800468"
                           y3="9.81512"
                           yFract="0.76173444"
                           z3="7.13576"
                           zFract="0.55379396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86843"
                           xFract="0.61065521"
                           y3="11.62142"
                           yFract="0.90191825"
                           z3="2.9085"
                           zFract="0.22572364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.37633"
                           xFract="0.41724765"
                           y3="11.85506"
                           yFract="0.92005065"
                           z3="1.35859"
                           zFract="0.10543781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.7692"
                           xFract="0.9133872"
                           y3="3.70155"
                           yFract="0.28727088"
                           z3="2.99432"
                           zFract="0.23238398"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.60734"
                           xFract="0.59039247"
                           y3="9.52878"
                           yFract="0.73951209"
                           z3="0.98236"
                           zFract="0.07623926"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.61626"
                           xFract="0.59108473"
                           y3="7.50499"
                           yFract="0.58244926"
                           z3="11.50916"
                           zFract="0.89320595"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.41195"
                           xFract="0.42001205"
                           y3="7.93701"
                           yFract="0.61597758"
                           z3="9.28455"
                           zFract="0.72055783"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.6929"
                           xFract="0.59703263"
                           y3="5.47688"
                           yFract="0.42505116"
                           z3="9.22001"
                           zFract="0.71554899"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.94593"
                           xFract="0.46145332"
                           y3="5.38246"
                           yFract="0.41772339"
                           z3="11.29932"
                           zFract="0.87692063"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.57133"
                           xFract="0.58759779"
                           y3="7.54144"
                           yFract="0.58527808"
                           z3="7.09866"
                           zFract="0.55091469"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.46733"
                           xFract="0.57952653"
                           y3="5.18915"
                           yFract="0.40272093"
                           z3="5.20911"
                           zFract="0.40426999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46577"
                           xFract="0.42418893"
                           y3="5.57051"
                           yFract="0.43231762"
                           z3="7.33935"
                           zFract="0.56959423"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.66783"
                           xFract="0.59508699"
                           y3="6.9360"
                           yFract="0.53829093"
                           z3="2.81497"
                           zFract="0.21846494"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.6741"
                           xFract="0.44035706"
                           y3="7.55581"
                           yFract="0.58639331"
                           z3="0.89251"
                           zFract="0.06926615"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.50927"
                           xFract="0.58278142"
                           y3="5.14883"
                           yFract="0.39959177"
                           z3="0.42721"
                           zFract="0.03315503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29489"
                           xFract="0.41092723"
                           y3="5.32463"
                           yFract="0.4132353"
                           z3="3.2358"
                           zFract="0.25112483"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.44397"
                           xFract="0.5777136"
                           y3="2.64803"
                           yFract="0.20550902"
                           z3="11.91436"
                           zFract="0.92465282"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.19573"
                           xFract="0.4032316"
                           y3="3.07817"
                           yFract="0.23889144"
                           z3="9.34711"
                           zFract="0.725413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.97094"
                           xFract="0.4633943"
                           y3="9.11662"
                           yFract="0.70752507"
                           z3="3.05206"
                           zFract="0.23686508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26678"
                           xFract="0.71917873"
                           y3="0.76491"
                           yFract="0.05936334"
                           z3="7.53165"
                           zFract="0.5845183"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.71256"
                           xFract="0.90899147"
                           y3="0.82051"
                           yFract="0.06367836"
                           z3="5.58146"
                           zFract="0.43316743"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.53456"
                           xFract="0.73996067"
                           y3="2.9464"
                           yFract="0.22866499"
                           z3="5.18829"
                           zFract="0.40265419"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65623"
                           xFract="0.9046198"
                           y3="11.95023"
                           yFract="0.92743663"
                           z3="11.93385"
                           zFract="0.9261654"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.89123"
                           xFract="0.76764121"
                           y3="11.82602"
                           yFract="0.91779691"
                           z3="9.67981"
                           zFract="0.75123327"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.60725"
                           xFract="0.90081854"
                           y3="9.45328"
                           yFract="0.73365267"
                           z3="9.97374"
                           zFract="0.77404467"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.76912"
                           xFract="0.75816446"
                           y3="9.44096"
                           yFract="0.73269653"
                           z3="11.8294"
                           zFract="0.91805922"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.69947"
                           xFract="0.90797558"
                           y3="11.76987"
                           yFract="0.9134392"
                           z3="7.69659"
                           zFract="0.597319"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.70283"
                           xFract="0.75301981"
                           y3="11.68218"
                           yFract="0.90663373"
                           z3="5.02012"
                           zFract="0.38960281"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.57314"
                           xFract="0.89817133"
                           y3="9.65719"
                           yFract="0.74947777"
                           z3="5.22704"
                           zFract="0.40566151"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.5697"
                           xFract="0.74268782"
                           y3="9.73938"
                           yFract="0.75585639"
                           z3="7.53149"
                           zFract="0.58450588"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="12.01112"
                           xFract="0.9321622"
                           y3="11.82183"
                           yFract="0.91747173"
                           z3="3.3027"
                           zFract="0.25631682"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.6164"
                           xFract="0.74631213"
                           y3="11.67555"
                           yFract="0.90611919"
                           z3="1.06575"
                           zFract="0.08271101"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.09779"
                           xFract="0.9388885"
                           y3="9.58287"
                           yFract="0.74370992"
                           z3="1.38882"
                           zFract="0.10778391"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.94582"
                           xFract="0.77187784"
                           y3="9.38015"
                           yFract="0.72797718"
                           z3="2.9980"
                           zFract="0.23266958"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.13701"
                           xFract="0.9419323"
                           y3="7.3747"
                           yFract="0.57233768"
                           z3="11.73399"
                           zFract="0.91065462"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.58466"
                           xFract="0.74384884"
                           y3="7.6910"
                           yFract="0.59688517"
                           z3="9.68943"
                           zFract="0.75197986"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.4866"
                           xFract="0.89145511"
                           y3="5.23773"
                           yFract="0.40649114"
                           z3="9.82125"
                           zFract="0.76221018"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.64959"
                           xFract="0.74888795"
                           y3="5.23004"
                           yFract="0.40589434"
                           z3="11.42604"
                           zFract="0.88675515"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.72019"
                           xFract="0.90958362"
                           y3="7.37346"
                           yFract="0.57224144"
                           z3="7.76408"
                           zFract="0.60255679"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.51448"
                           xFract="0.73840229"
                           y3="7.14666"
                           yFract="0.55463989"
                           z3="5.28365"
                           zFract="0.41005491"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.60039"
                           xFract="0.90028615"
                           y3="5.59519"
                           yFract="0.43423299"
                           z3="5.40588"
                           zFract="0.41954097"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.51839"
                           xFract="0.73870574"
                           y3="4.9105"
                           yFract="0.38109539"
                           z3="7.66145"
                           zFract="0.59459185"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.9975"
                           xFract="0.93110517"
                           y3="7.51135"
                           yFract="0.58294285"
                           z3="3.17411"
                           zFract="0.24633717"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.85899"
                           xFract="0.76513912"
                           y3="7.28977"
                           yFract="0.56574641"
                           z3="1.0422"
                           zFract="0.08088333"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.54558"
                           xFract="0.97364071"
                           y3="5.56179"
                           yFract="0.43164088"
                           z3="1.26019"
                           zFract="0.09780116"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.65266"
                           xFract="0.7491262"
                           y3="5.60026"
                           yFract="0.43462647"
                           z3="3.25855"
                           zFract="0.25289042"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="12.03261"
                           xFract="0.93383"
                           y3="3.25448"
                           yFract="0.25257455"
                           z3="11.6160"
                           zFract="0.90149762"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.40674"
                           xFract="0.73004078"
                           y3="2.60022"
                           yFract="0.20179857"
                           z3="10.1169"
                           zFract="0.78515507"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83306"
                           xFract="0.91834327"
                           y3="1.0249"
                           yFract="0.07954071"
                           z3="9.74342"
                           zFract="0.75616993"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.40825"
                           xFract="0.73015797"
                           y3="0.79254"
                           yFract="0.06150766"
                           z3="12.16568"
                           zFract="0.94415733"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.51761"
                           xFract="0.89386174"
                           y3="2.92778"
                           yFract="0.22721993"
                           z3="7.6598"
                           zFract="0.5944638"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.18979"
                           xFract="0.55798713"
                           y3="0.93453"
                           yFract="0.07252725"
                           z3="9.68911"
                           zFract="0.75195503"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.71849"
                           xFract="0.36619383"
                           y3="0.61042"
                           yFract="0.04737364"
                           z3="11.20054"
                           zFract="0.86925449"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.13322"
                           xFract="0.3983803"
                           y3="7.64864"
                           yFract="0.59359769"
                           z3="5.12868"
                           zFract="0.39802796"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.52456"
                           xFract="0.04071019"
                           y3="5.26383"
                           yFract="0.40851672"
                           z3="7.63477"
                           zFract="0.59252126"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.23629"
                           xFract="0.09594632"
                           y3="9.45068"
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                           y3="7.50523"
                           yFract="0.58246789"
                           z3="11.51128"
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                     <atom elementType="Cu"
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                           xFract="0.42042726"
                           y3="7.93732"
                           yFract="0.61600164"
                           z3="9.27899"
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                     <atom elementType="Cu"
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                           xFract="0.59717232"
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                           yFract="0.424667"
                           z3="9.22317"
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                     <atom elementType="Cu"
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                           xFract="0.46122515"
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                           yFract="0.41777849"
                           z3="11.30189"
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                           yFract="0.58546822"
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                           zFract="0.55092789"/>
                     <atom elementType="Cu"
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                           xFract="0.57954516"
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                           yFract="0.40280165"
                           z3="5.21098"
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                           xFract="0.42402673"
                           y3="5.5721"
                           yFract="0.43244102"
                           z3="7.3417"
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                           xFract="0.59474086"
                           y3="6.93744"
                           yFract="0.53840269"
                           z3="2.81975"
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                           xFract="0.44053867"
                           y3="7.55442"
                           yFract="0.58628544"
                           z3="0.89206"
                           zFract="0.06923123"/>
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                           xFract="0.58243374"
                           y3="5.15228"
                           yFract="0.39985952"
                           z3="0.43015"
                           zFract="0.0333832"/>
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                           xFract="0.41102191"
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                           yFract="0.4134464"
                           z3="3.23514"
                           zFract="0.25107361"/>
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                           xFract="0.57788589"
                           y3="2.6492"
                           yFract="0.20559982"
                           z3="11.91048"
                           zFract="0.9243517"/>
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                           xFract="0.40297316"
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                           yFract="0.23893257"
                           z3="9.34413"
                           zFract="0.72518173"/>
                     <atom elementType="Cu"
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                           xFract="0.46315449"
                           y3="9.11682"
                           yFract="0.70754059"
                           z3="3.05443"
                           zFract="0.23704902"/>
                     <atom elementType="Cu"
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                           xFract="0.71924004"
                           y3="0.76814"
                           yFract="0.05961401"
                           z3="7.53061"
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                     <atom elementType="Cu"
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                           xFract="0.90862904"
                           y3="0.82561"
                           yFract="0.06407416"
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                           zFract="0.43306732"/>
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                           xFract="0.74024316"
                           y3="2.94794"
                           yFract="0.22878451"
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                           zFract="0.40226537"/>
                     <atom elementType="Cu"
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                           xFract="0.90469741"
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                           yFract="0.92765704"
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                           xFract="0.76709485"
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                           yFract="0.91774956"
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                           zFract="0.75149015"/>
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                           xFract="0.9009823"
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                           z3="9.97582"
                           zFract="0.77420609"/>
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                           xFract="0.75801468"
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                           xFract="0.90787935"
                           y3="11.76923"
                           yFract="0.91338953"
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                           xFract="0.7529973"
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                           xFract="0.89825049"
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                           yFract="0.75562512"
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                           xFract="0.93173225"
                           y3="11.81938"
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                           z3="3.2982"
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                           yFract="0.90609979"
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                           xFract="0.93856876"
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                           zFract="0.10798181"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
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                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
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                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
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                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
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                     <bond atomRefs2="a105 a119" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.07381"
                           xFract="0.08333653"
                           y3="1.33818"
                           yFract="0.10385383"
                           z3="3.57464"
                           zFract="0.27742161"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.11286"
                           xFract="0.78484153"
                           y3="3.39237"
                           yFract="0.26327595"
                           z3="0.78111"
                           zFract="0.06062059"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.87431"
                           xFract="0.92154461"
                           y3="1.30548"
                           yFract="0.10131604"
                           z3="1.11283"
                           zFract="0.08636481"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.80513"
                           xFract="0.76095914"
                           y3="1.06282"
                           yFract="0.08248362"
                           z3="3.12054"
                           zFract="0.2421797"/>
                     <atom elementType="Cu"
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                           x3="7.11454"
                           xFract="0.55214711"
                           y3="12.08791"
                           yFract="0.93812173"
                           z3="11.92464"
                           zFract="0.92545063"/>
                     <atom elementType="Cu"
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                           x3="5.28672"
                           xFract="0.41029317"
                           y3="12.06038"
                           yFract="0.93598518"
                           z3="9.25971"
                           zFract="0.71863004"/>
                     <atom elementType="Cu"
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                           x3="7.51211"
                           xFract="0.58300183"
                           y3="9.76822"
                           yFract="0.75809462"
                           z3="9.7675"
                           zFract="0.75803874"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.26964"
                           xFract="0.40896762"
                           y3="10.11601"
                           yFract="0.78508599"
                           z3="11.98194"
                           zFract="0.92989759"/>
                     <atom elementType="Cu"
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                           x3="7.50834"
                           xFract="0.58270925"
                           y3="11.37723"
                           yFract="0.88296709"
                           z3="7.48834"
                           zFract="0.58115708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.68829"
                           xFract="0.44145832"
                           y3="11.74761"
                           yFract="0.91171164"
                           z3="5.62446"
                           zFract="0.43650459"/>
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                           x3="7.80697"
                           xFract="0.6058854"
                           y3="9.18141"
                           yFract="0.71255331"
                           z3="4.9797"
                           zFract="0.38646588"/>
                     <atom elementType="Cu"
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                           xFract="0.39732561"
                           y3="9.81877"
                           yFract="0.76201771"
                           z3="7.13618"
                           zFract="0.55382656"/>
                     <atom elementType="Cu"
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                           xFract="0.61057062"
                           y3="11.63608"
                           yFract="0.90305599"
                           z3="2.91445"
                           zFract="0.22618541"/>
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                           x3="5.36792"
                           xFract="0.41659496"
                           y3="11.86593"
                           yFract="0.92089425"
                           z3="1.35575"
                           zFract="0.10521741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.77614"
                           xFract="0.91392581"
                           y3="3.70068"
                           yFract="0.28720336"
                           z3="2.99764"
                           zFract="0.23264164"/>
                     <atom elementType="Cu"
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                           x3="7.60897"
                           xFract="0.59051897"
                           y3="9.52814"
                           yFract="0.73946242"
                           z3="0.9755"
                           zFract="0.07570686"/>
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                           x3="7.61038"
                           xFract="0.5906284"
                           y3="7.50543"
                           yFract="0.58248341"
                           z3="11.51333"
                           zFract="0.89352958"/>
                     <atom elementType="Cu"
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                           x3="5.42274"
                           xFract="0.42084945"
                           y3="7.93749"
                           yFract="0.61601483"
                           z3="9.27353"
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                           x3="7.69644"
                           xFract="0.59730736"
                           y3="5.46697"
                           yFract="0.42428206"
                           z3="9.22637"
                           zFract="0.71604258"/>
                     <atom elementType="Cu"
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                           x3="5.93991"
                           xFract="0.46098612"
                           y3="5.38385"
                           yFract="0.41783126"
                           z3="11.30447"
                           zFract="0.87732031"/>
                     <atom elementType="Cu"
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                           xFract="0.58768782"
                           y3="7.54636"
                           yFract="0.58565991"
                           z3="7.0991"
                           zFract="0.55094884"/>
                     <atom elementType="Cu"
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                           x3="7.46782"
                           xFract="0.57956456"
                           y3="5.19127"
                           yFract="0.40288546"
                           z3="5.21286"
                           zFract="0.40456103"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46148"
                           xFract="0.42385599"
                           y3="5.57357"
                           yFract="0.4325551"
                           z3="7.3441"
                           zFract="0.56996287"/>
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                           id="a24"
                           x3="7.65881"
                           xFract="0.59438696"
                           y3="6.93895"
                           yFract="0.53851988"
                           z3="2.82447"
                           zFract="0.21920222"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.67863"
                           xFract="0.44070863"
                           y3="7.55319"
                           yFract="0.58618998"
                           z3="0.89158"
                           zFract="0.06919398"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.50036"
                           xFract="0.58208993"
                           y3="5.1557"
                           yFract="0.40012494"
                           z3="0.43314"
                           zFract="0.03361524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29749"
                           xFract="0.41112901"
                           y3="5.33018"
                           yFract="0.41366603"
                           z3="3.23427"
                           zFract="0.25100609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.44836"
                           xFract="0.5780543"
                           y3="2.65039"
                           yFract="0.20569217"
                           z3="11.90654"
                           zFract="0.92404592"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.18917"
                           xFract="0.40272249"
                           y3="3.07916"
                           yFract="0.23896827"
                           z3="9.34134"
                           zFract="0.7249652"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.9647"
                           xFract="0.46291002"
                           y3="9.11697"
                           yFract="0.70755223"
                           z3="3.05686"
                           zFract="0.2372376"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.26837"
                           xFract="0.71930212"
                           y3="0.77132"
                           yFract="0.05986081"
                           z3="7.52964"
                           zFract="0.5843623"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.70326"
                           xFract="0.90826971"
                           y3="0.83071"
                           yFract="0.06446996"
                           z3="5.57884"
                           zFract="0.4329641"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.54186"
                           xFract="0.74052721"
                           y3="2.94946"
                           yFract="0.22890248"
                           z3="5.17835"
                           zFract="0.40188276"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.65839"
                           xFract="0.90478743"
                           y3="11.95604"
                           yFract="0.92788753"
                           z3="11.93894"
                           zFract="0.92656043"/>
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                           xFract="0.76655935"
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                           yFract="0.91769136"
                           z3="9.68658"
                           zFract="0.75175868"/>
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                           xFract="0.90116157"
                           y3="9.45228"
                           yFract="0.73357506"
                           z3="9.9777"
                           zFract="0.774352"/>
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                           yFract="0.9133453"
                           z3="7.69585"
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                           yFract="0.9170961"
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                           zFract="0.25562533"/>
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                           y3="11.67509"
                           yFract="0.90608349"
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                           zFract="0.08302688"/>
                     <atom elementType="Cu"
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                           x3="12.08959"
                           xFract="0.93825212"
                           y3="9.57594"
                           yFract="0.7431721"
                           z3="1.39381"
                           zFract="0.10817118"/>
                     <atom elementType="Cu"
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                           x3="9.94837"
                           xFract="0.77207574"
                           y3="9.38718"
                           yFract="0.72852276"
                           z3="2.99807"
                           zFract="0.23267501"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.13325"
                           xFract="0.94164049"
                           y3="7.37867"
                           yFract="0.57264578"
                           z3="11.74173"
                           zFract="0.9112553"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.59554"
                           xFract="0.74469322"
                           y3="7.69494"
                           yFract="0.59719095"
                           z3="9.69193"
                           zFract="0.75217388"/>
                     <atom elementType="Cu"
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                           x3="11.48628"
                           xFract="0.89143027"
                           y3="5.23702"
                           yFract="0.40643604"
                           z3="9.81927"
                           zFract="0.76205652"/>
                     <atom elementType="Cu"
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                           x3="9.66409"
                           xFract="0.75001327"
                           y3="5.22687"
                           yFract="0.40564832"
                           z3="11.4293"
                           zFract="0.88700815"/>
                     <atom elementType="Cu"
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                           xFract="0.90986689"
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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">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.07179"
                           xFract="0.08317976"
                           y3="1.34467"
                           yFract="0.10435751"
                           z3="3.57675"
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                           xFract="0.78477246"
                           y3="3.38985"
                           yFract="0.26308038"
                           z3="0.78125"
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                     <atom elementType="Cu"
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                           x3="11.8761"
                           xFract="0.92168353"
                           y3="1.29911"
                           yFract="0.10082167"
                           z3="1.11461"
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                     <atom elementType="Cu"
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                           xFract="0.76103442"
                           y3="1.06087"
                           yFract="0.08233228"
                           z3="3.12529"
                           zFract="0.24254834"/>
                     <atom elementType="Cu"
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                           xFract="0.55253127"
                           y3="12.08089"
                           yFract="0.93757692"
                           z3="11.92708"
                           zFract="0.92564"/>
                     <atom elementType="Cu"
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                           x3="5.28783"
                           xFract="0.41037932"
                           y3="12.05643"
                           yFract="0.93567863"
                           z3="9.2600"
                           zFract="0.71865254"/>
                     <atom elementType="Cu"
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                           x3="7.50675"
                           xFract="0.58258585"
                           y3="9.76771"
                           yFract="0.75805504"
                           z3="9.7707"
                           zFract="0.75828708"/>
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                           id="a8"
                           x3="5.27198"
                           xFract="0.40914923"
                           y3="10.11055"
                           yFract="0.78466225"
                           z3="11.98082"
                           zFract="0.92981066"/>
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                           x3="7.51066"
                           xFract="0.5828893"
                           y3="11.37375"
                           yFract="0.88269701"
                           z3="7.48398"
                           zFract="0.58081871"/>
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                           id="a10"
                           x3="5.68761"
                           xFract="0.44140555"
                           y3="11.7491"
                           yFract="0.91182728"
                           z3="5.62457"
                           zFract="0.43651312"/>
                     <atom elementType="Cu"
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                           x3="7.80855"
                           xFract="0.60600803"
                           y3="9.18093"
                           yFract="0.71251606"
                           z3="4.9812"
                           zFract="0.38658229"/>
                     <atom elementType="Cu"
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                           xFract="0.39700353"
                           y3="9.82053"
                           yFract="0.7621543"
                           z3="7.13645"
                           zFract="0.55384751"/>
                     <atom elementType="Cu"
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                           xFract="0.61051784"
                           y3="11.64337"
                           yFract="0.90362176"
                           z3="2.9175"
                           zFract="0.22642212"/>
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                           xFract="0.41625814"
                           y3="11.8715"
                           yFract="0.92132653"
                           z3="1.35416"
                           zFract="0.10509401"/>
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                           x3="11.77961"
                           xFract="0.91419511"
                           y3="3.70012"
                           yFract="0.2871599"
                           z3="2.99933"
                           zFract="0.2327728"/>
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                           x3="7.60989"
                           xFract="0.59059037"
                           y3="9.52771"
                           yFract="0.73942905"
                           z3="0.9720"
                           zFract="0.07543523"/>
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                           xFract="0.59039324"
                           y3="7.50557"
                           yFract="0.58249427"
                           z3="11.51528"
                           zFract="0.89368091"/>
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                           xFract="0.42127785"
                           y3="7.93754"
                           yFract="0.61601872"
                           z3="9.26816"
                           zFract="0.71928583"/>
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                           x3="7.69811"
                           xFract="0.59743697"
                           y3="5.4620"
                           yFract="0.42389635"
                           z3="9.22963"
                           zFract="0.71629558"/>
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                           x3="5.93668"
                           xFract="0.46073544"
                           y3="5.38449"
                           yFract="0.41788093"
                           z3="11.30707"
                           zFract="0.8775221"/>
                     <atom elementType="Cu"
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                           xFract="0.58773438"
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                           yFract="0.58585393"
                           z3="7.09948"
                           zFract="0.55097833"/>
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                           xFract="0.57958396"
                           y3="5.19242"
                           yFract="0.40297471"
                           z3="5.21474"
                           zFract="0.40470693"/>
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                           x3="5.45918"
                           xFract="0.42367749"
                           y3="5.57492"
                           yFract="0.43265987"
                           z3="7.34652"
                           zFract="0.57015068"/>
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                           x3="7.65414"
                           xFract="0.59402453"
                           y3="6.94052"
                           yFract="0.53864172"
                           z3="2.82911"
                           zFract="0.21956232"/>
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                           xFract="0.44086695"
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                           yFract="0.58610771"
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                           xFract="0.58175001"
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                           yFract="0.40038958"
                           z3="0.43618"
                           zFract="0.03385117"/>
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                           xFract="0.41124931"
                           y3="5.3331"
                           yFract="0.41389264"
                           z3="3.23321"
                           zFract="0.25092382"/>
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                           xFract="0.57821883"
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                           yFract="0.20578763"
                           z3="11.90254"
                           zFract="0.92373549"/>
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                           xFract="0.4024788"
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                           yFract="0.23899776"
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                           xFract="0.46265857"
                           y3="9.11708"
                           yFract="0.70756077"
                           z3="3.05936"
                           zFract="0.23743162"/>
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                           xFract="0.71936499"
                           y3="0.77443"
                           yFract="0.06010217"
                           z3="7.52877"
                           zFract="0.58429478"/>
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                           id="a32"
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                           xFract="0.90791427"
                           y3="0.8358"
                           yFract="0.06486499"
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                           xFract="0.74081203"
                           y3="2.95099"
                           yFract="0.22902122"
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                           zFract="0.40150481"/>
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                           xFract="0.90489065"
                           y3="11.95914"
                           yFract="0.92812812"
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                           zFract="0.92677773"/>
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                           xFract="0.76603394"
                           y3="11.82378"
                           yFract="0.91762306"
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                           zFract="0.75203884"/>
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                           xFract="0.90135637"
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                           z3="9.97938"
                           zFract="0.77448238"/>
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                           xFract="0.90771016"
                           y3="11.76817"
                           yFract="0.91330727"
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                           xFract="0.75294764"
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                           yFract="0.90504664"
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                           zFract="0.39008398"/>
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                           xFract="0.8984057"
                           y3="9.64135"
                           yFract="0.74824845"
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                           xFract="0.74271111"
                           y3="9.73063"
                           yFract="0.75517732"
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                           xFract="0.93088399"
                           y3="11.81468"
                           yFract="0.91691683"
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                     <atom elementType="Cu"
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                           x3="9.63744"
                           xFract="0.74794501"
                           y3="11.67493"
                           yFract="0.90607107"
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                           zFract="0.08318209"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.08554"
                           xFract="0.9379378"
                           y3="9.57244"
                           yFract="0.74290047"
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                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.77216267"
                           y3="9.39058"
                           yFract="0.72878663"
                           z3="2.99821"
                           zFract="0.23268588"/>
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                           id="a46"
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                           xFract="0.94150313"
                           y3="7.38079"
                           yFract="0.57281031"
                           z3="11.74585"
                           zFract="0.91157505"/>
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                           id="a47"
                           x3="9.60094"
                           xFract="0.7451123"
                           y3="7.69688"
                           yFract="0.59734151"
                           z3="9.69313"
                           zFract="0.75226701"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48611"
                           xFract="0.89141708"
                           y3="5.23687"
                           yFract="0.4064244"
                           z3="9.81834"
                           zFract="0.76198434"/>
                     <atom elementType="Cu"
                           id="a49"
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                           xFract="0.75058446"
                           y3="5.22558"
                           yFract="0.4055482"
                           z3="11.43089"
                           zFract="0.88713155"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.72533"
                           xFract="0.90998253"
                           y3="7.35643"
                           yFract="0.57091978"
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                           zFract="0.60173491"/>
                     <atom elementType="Cu"
                           id="a51"
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                           xFract="0.73978139"
                           y3="7.15655"
                           yFract="0.55540744"
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                     <atom elementType="Cu"
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                           x3="11.59363"
                           xFract="0.89976152"
                           y3="5.58599"
                           yFract="0.433519"
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                     <atom elementType="Cu"
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                           xFract="0.73852492"
                           y3="4.92973"
                           yFract="0.3825878"
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                           zFract="0.59378162"/>
                     <atom elementType="Cu"
                           id="a54"
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                           xFract="0.93120296"
                           y3="7.51607"
                           yFract="0.58330916"
                           z3="3.17859"
                           zFract="0.24668486"/>
                     <atom elementType="Cu"
                           id="a55"
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                           xFract="0.76444918"
                           y3="7.28665"
                           yFract="0.56550427"
                           z3="1.05526"
                           zFract="0.0818969"/>
                     <atom elementType="Cu"
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                           xFract="0.97364925"
                           y3="5.56238"
                           yFract="0.43168667"
                           z3="1.25322"
                           zFract="0.09726023"/>
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                           id="a57"
                           x3="9.6609"
                           xFract="0.7497657"
                           y3="5.60499"
                           yFract="0.43499355"
                           z3="3.26646"
                           zFract="0.2535043"/>
                     <atom elementType="Cu"
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                           x3="12.04288"
                           xFract="0.93462703"
                           y3="3.24048"
                           yFract="0.25148803"
                           z3="11.61613"
                           zFract="0.90150771"/>
                     <atom elementType="Cu"
                           id="a59"
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                           xFract="0.73048548"
                           y3="2.60782"
                           yFract="0.20238839"
                           z3="10.09649"
                           zFract="0.78357108"/>
                     <atom elementType="Cu"
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                           xFract="0.91829515"
                           y3="1.02324"
                           yFract="0.07941188"
                           z3="9.74604"
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                     <atom elementType="Cu"
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                           xFract="0.72936947"
                           y3="0.79936"
                           yFract="0.06203694"
                           z3="12.1629"
                           zFract="0.94394158"/>
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                           id="a62"
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                           xFract="0.89409068"
                           y3="2.92989"
                           yFract="0.22738368"
                           z3="7.67461"
                           zFract="0.59561317"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.19887"
                           xFract="0.55869182"
                           y3="0.92812"
                           yFract="0.07202978"
                           z3="9.66687"
                           zFract="0.75022902"/>
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                           xFract="0.36694663"
                           y3="0.62813"
                           yFract="0.04874808"
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                           xFract="0.39941249"
                           y3="7.6401"
                           yFract="0.59293491"
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                           zFract="0.3971083"/>
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                           xFract="0.04054411"
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                           id="a67"
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                           xFract="0.09602548"
                           y3="9.44274"
                           yFract="0.73283468"
                           z3="11.78682"
                           zFract="0.91475466"/>
                     <atom elementType="Cu"
                           id="a68"
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                           xFract="0.12245886"
                           y3="7.34775"
                           yFract="0.57024614"
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                           zFract="0.09168873"/>
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                           xFract="0.24560145"
                           y3="11.46484"
                           yFract="0.88976635"
                           z3="7.47237"
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                           xFract="0.06663679"
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                           z3="11.70827"
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                           xFract="0.14310188"
                           y3="5.59626"
                           yFract="0.43431603"
                           z3="11.79899"
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                           id="a72"
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                           xFract="0.09684813"
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                           yFract="0.90390115"
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                           xFract="0.26727666"
                           y3="9.83105"
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                           xFract="0.06885638"
                           y3="9.46061"
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                           zFract="0.59494652"/>
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                           id="a75"
                           x3="2.83782"
                           xFract="0.22023829"
                           y3="3.64701"
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                           z3="7.31073"
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                           xFract="0.28189107"
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                           xFract="0.05255709"
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                           xFract="0.25719224"
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                           yFract="0.25046128"
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                           xFract="0.27124167"
                           y3="12.17371"
                           yFract="0.94478052"
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                           xFract="0.07700603"
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                           xFract="0.2693325"
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                           yFract="0.78492302"
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                           xFract="0.08936204"
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                           yFract="0.57772369"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           zFract="0.43274291"/>
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                           xFract="0.74109685"
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                           yFract="0.22914151"
                           z3="5.16866"
                           zFract="0.40113074"/>
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                           xFract="0.90500706"
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                           yFract="0.92837879"
                           z3="11.94473"
                           zFract="0.92700978"/>
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                           xFract="0.76551785"
                           y3="11.82277"
                           yFract="0.91754468"
                           z3="9.69393"
                           zFract="0.7523291"/>
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                           xFract="0.90156746"
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                           yFract="0.73345787"
                           z3="9.98085"
                           zFract="0.77459646"/>
                     <atom elementType="Cu"
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                           xFract="0.75751643"
                           y3="9.44579"
                           yFract="0.73307138"
                           z3="11.82611"
                           zFract="0.91780389"/>
                     <atom elementType="Cu"
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                           xFract="0.90763643"
                           y3="11.76776"
                           yFract="0.91327545"
                           z3="7.69519"
                           zFract="0.59721035"/>
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                           xFract="0.75292047"
                           y3="11.65507"
                           yFract="0.90452977"
                           z3="5.02843"
                           zFract="0.39024773"/>
                     <atom elementType="Cu"
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                           xFract="0.89848176"
                           y3="9.63631"
                           yFract="0.74785731"
                           z3="5.2199"
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                     <atom elementType="Cu"
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                           xFract="0.74273439"
                           y3="9.72786"
                           yFract="0.75496235"
                           z3="7.51561"
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                     <atom elementType="Cu"
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                           xFract="0.93046723"
                           y3="11.81245"
                           yFract="0.91674376"
                           z3="3.28528"
                           zFract="0.25496488"/>
                     <atom elementType="Cu"
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                           xFract="0.74848128"
                           y3="11.67484"
                           yFract="0.90606409"
                           z3="1.07379"
                           zFract="0.08333498"/>
                     <atom elementType="Cu"
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                           xFract="0.93762737"
                           y3="9.56892"
                           yFract="0.74262729"
                           z3="1.3984"
                           zFract="0.1085274"/>
                     <atom elementType="Cu"
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                           xFract="0.77224105"
                           y3="9.39388"
                           yFract="0.72904274"
                           z3="2.99845"
                           zFract="0.23270451"/>
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                           xFract="0.94137352"
                           y3="7.38299"
                           yFract="0.57298105"
                           z3="11.75014"
                           zFract="0.91190799"/>
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                           xFract="0.74552984"
                           y3="7.69881"
                           yFract="0.59749129"
                           z3="9.69428"
                           zFract="0.75235626"/>
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                           xFract="0.89140233"
                           y3="5.23685"
                           yFract="0.40642285"
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                           zFract="0.76191527"/>
                     <atom elementType="Cu"
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                           xFract="0.75116109"
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                           yFract="0.40546283"
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                           zFract="0.88725262"/>
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                           xFract="0.91008109"
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                           z3="7.74973"
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                           xFract="0.74025015"
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                           zFract="0.41074408"/>
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                           xFract="0.89958535"
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                           xFract="0.73848145"
                           y3="4.93626"
                           yFract="0.38309458"
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                           y3="7.28546"
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                           z3="1.05972"
                           zFract="0.08224303"/>
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                           xFract="0.97365545"
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                           z3="1.25059"
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                           yFract="0.43511074"
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                     <atom elementType="Cu"
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                           y3="3.23594"
                           yFract="0.25113569"
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                           zFract="0.90153487"/>
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                           xFract="0.73063215"
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                           yFract="0.20259871"
                           z3="10.08948"
                           zFract="0.78302705"/>
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                           xFract="0.91826954"
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                           yFract="0.07937075"
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                           yFract="0.22742249"
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                           xFract="0.55894948"
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                           xFract="0.04052393"
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                           xFract="0.24553238"
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                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO0O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;;;s9;;s10;;;;;;;;;s11;;;;;;;;;s11;;;;;;;s36;;;;s9;;s13;;s44;;s36;;s48;;s11;s51;s19;;;s15;s24s51;;s28;;;;;;s30;;;;s12;;;s69;s12;;;;;;;;s14;s67s71;;;s64;;;;s31;s22;s31;s29s63s89;;;s86;s22;;;s86;;;;;s103;s1;s65;s74;;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s72;s75s103s104s105;s42s43s44s45;s17s37;;s38s39s40s41;s11s24s45s51;s1s93s94s95;s98;s19s53s59s89;s43;s58s59s60s61;s28s29s63s64;s85s92;s93;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s13s39;s31s32s33s62;s15s52;s89s90s91s92;s2s3s4s15;s9s35;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.06777"
                           xFract="0.08286778"
                           y3="1.35743"
                           yFract="0.10534779"
                           z3="3.58075"
                           zFract="0.2778958"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.10936"
                           xFract="0.7845699"
                           y3="3.38527"
                           yFract="0.26272493"
                           z3="0.78068"
                           zFract="0.06058722"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.87972"
                           xFract="0.92196447"
                           y3="1.28631"
                           yFract="0.09982829"
                           z3="1.11811"
                           zFract="0.08677458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.8083"
                           xFract="0.76120515"
                           y3="1.0575"
                           yFract="0.08207074"
                           z3="3.13447"
                           zFract="0.24326078"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1295"
                           xFract="0.55330813"
                           y3="12.06687"
                           yFract="0.93648886"
                           z3="11.93204"
                           zFract="0.92602493"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.29011"
                           xFract="0.41055626"
                           y3="12.04824"
                           yFract="0.93504301"
                           z3="9.26082"
                           zFract="0.71871618"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.49595"
                           xFract="0.58174768"
                           y3="9.76672"
                           yFract="0.7579782"
                           z3="9.77694"
                           zFract="0.75877136"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.27679"
                           xFract="0.40952252"
                           y3="10.09965"
                           yFract="0.78381632"
                           z3="11.97839"
                           zFract="0.92962208"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.51562"
                           xFract="0.58327424"
                           y3="11.36735"
                           yFract="0.88220032"
                           z3="7.47573"
                           zFract="0.58017844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.68615"
                           xFract="0.44129224"
                           y3="11.75216"
                           yFract="0.91206476"
                           z3="5.62465"
                           zFract="0.43651933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.81145"
                           xFract="0.60623309"
                           y3="9.1803"
                           yFract="0.71246716"
                           z3="4.98439"
                           zFract="0.38682986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.10769"
                           xFract="0.39639896"
                           y3="9.82395"
                           yFract="0.76241972"
                           z3="7.13705"
                           zFract="0.55389407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86505"
                           xFract="0.61039289"
                           y3="11.65782"
                           yFract="0.90474319"
                           z3="2.92375"
                           zFract="0.22690717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.35467"
                           xFract="0.41556665"
                           y3="11.88282"
                           yFract="0.92220505"
                           z3="1.35065"
                           zFract="0.1048216"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.78649"
                           xFract="0.91472905"
                           y3="3.69875"
                           yFract="0.28705357"
                           z3="3.00275"
                           zFract="0.23303822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.61191"
                           xFract="0.59074714"
                           y3="9.52667"
                           yFract="0.73934834"
                           z3="0.96487"
                           zFract="0.07488189"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.6011"
                           xFract="0.58990819"
                           y3="7.50568"
                           yFract="0.58250281"
                           z3="11.51889"
                           zFract="0.89396108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.43956"
                           xFract="0.42215482"
                           y3="7.93723"
                           yFract="0.61599466"
                           z3="9.25774"
                           zFract="0.71847715"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.70117"
                           xFract="0.59767445"
                           y3="5.45213"
                           yFract="0.42313036"
                           z3="9.23632"
                           zFract="0.71681478"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.92978"
                           xFract="0.46019994"
                           y3="5.38566"
                           yFract="0.41797173"
                           z3="11.31232"
                           zFract="0.87792954"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.57434"
                           xFract="0.58783139"
                           y3="7.55393"
                           yFract="0.58624741"
                           z3="7.10054"
                           zFract="0.5510606"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.46863"
                           xFract="0.57962742"
                           y3="5.19484"
                           yFract="0.40316252"
                           z3="5.21845"
                           zFract="0.40499486"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45429"
                           xFract="0.42329799"
                           y3="5.57728"
                           yFract="0.43284303"
                           z3="7.35145"
                           zFract="0.57053329"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.64454"
                           xFract="0.59327949"
                           y3="6.94387"
                           yFract="0.53890171"
                           z3="2.83821"
                           zFract="0.22026856"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.68425"
                           xFract="0.44114479"
                           y3="7.55058"
                           yFract="0.58598742"
                           z3="0.88984"
                           zFract="0.06905894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.48744"
                           xFract="0.58108723"
                           y3="5.16582"
                           yFract="0.40091033"
                           z3="0.44239"
                           zFract="0.03433312"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30258"
                           xFract="0.41152404"
                           y3="5.33921"
                           yFract="0.41436683"
                           z3="3.23052"
                           zFract="0.25071506"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.45454"
                           xFract="0.57853392"
                           y3="2.65414"
                           yFract="0.2059832"
                           z3="11.89436"
                           zFract="0.92310065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.1801"
                           xFract="0.40201858"
                           y3="3.08008"
                           yFract="0.23903967"
                           z3="9.3341"
                           zFract="0.72440332"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.95479"
                           xFract="0.46214093"
                           y3="9.11722"
                           yFract="0.70757163"
                           z3="3.06452"
                           zFract="0.23783208"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.2708"
                           xFract="0.71949071"
                           y3="0.78045"
                           yFract="0.06056937"
                           z3="7.52729"
                           zFract="0.58417992"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.68973"
                           xFract="0.90721967"
                           y3="0.84592"
                           yFract="0.06565038"
                           z3="5.57447"
                           zFract="0.43262495"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.55285"
                           xFract="0.74138012"
                           y3="2.95413"
                           yFract="0.22926491"
                           z3="5.16387"
                           zFract="0.400759"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.66288"
                           xFract="0.90513589"
                           y3="11.96573"
                           yFract="0.92863956"
                           z3="11.94788"
                           zFract="0.92725425"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.85732"
                           xFract="0.76500951"
                           y3="11.82165"
                           yFract="0.91745776"
                           z3="9.69777"
                           zFract="0.75262711"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.61982"
                           xFract="0.90179408"
                           y3="9.44979"
                           yFract="0.73338182"
                           z3="9.98209"
                           zFract="0.7746927"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.75846"
                           xFract="0.75733716"
                           y3="9.44688"
                           yFract="0.73315598"
                           z3="11.82556"
                           zFract="0.91776121"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.69426"
                           xFract="0.90757124"
                           y3="11.76743"
                           yFract="0.91324984"
                           z3="7.69491"
                           zFract="0.59718862"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.70119"
                           xFract="0.75289253"
                           y3="11.64849"
                           yFract="0.90401911"
                           z3="5.03057"
                           zFract="0.39041381"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.5781"
                           xFract="0.89855626"
                           y3="9.63141"
                           yFract="0.74747703"
                           z3="5.21838"
                           zFract="0.40498942"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.57071"
                           xFract="0.74276621"
                           y3="9.72518"
                           yFract="0.75475436"
                           z3="7.51144"
                           zFract="0.58294983"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.98398"
                           xFract="0.93005591"
                           y3="11.8103"
                           yFract="0.9165769"
                           z3="3.28119"
                           zFract="0.25464747"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.65117"
                           xFract="0.74901057"
                           y3="11.67485"
                           yFract="0.90606486"
                           z3="1.07569"
                           zFract="0.08348244"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.07759"
                           xFract="0.93732082"
                           y3="9.56539"
                           yFract="0.74235333"
                           z3="1.40054"
                           zFract="0.10869348"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.95139"
                           xFract="0.77231012"
                           y3="9.39707"
                           yFract="0.72929031"
                           z3="2.99877"
                           zFract="0.23272934"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.12822"
                           xFract="0.94125012"
                           y3="7.38529"
                           yFract="0.57315955"
                           z3="11.7546"
                           zFract="0.91225412"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.61166"
                           xFract="0.74594427"
                           y3="7.70071"
                           yFract="0.59763875"
                           z3="9.69539"
                           zFract="0.75244241"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48574"
                           xFract="0.89138836"
                           y3="5.23697"
                           yFract="0.40643216"
                           z3="9.8166"
                           zFract="0.7618493"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.68636"
                           xFract="0.7517416"
                           y3="5.22356"
                           yFract="0.40539143"
                           z3="11.43398"
                           zFract="0.88737136"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.72765"
                           xFract="0.91016258"
                           y3="7.34443"
                           yFract="0.56998848"
                           z3="7.74586"
                           zFract="0.60114276"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.54436"
                           xFract="0.74072123"
                           y3="7.16306"
                           yFract="0.55591267"
                           z3="5.29504"
                           zFract="0.41093887"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.58907"
                           xFract="0.89940763"
                           y3="5.57985"
                           yFract="0.43304248"
                           z3="5.39614"
                           zFract="0.41878507"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.51503"
                           xFract="0.73844498"
                           y3="4.94282"
                           yFract="0.38360369"
                           z3="7.64371"
                           zFract="0.59321508"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.99961"
                           xFract="0.93126892"
                           y3="7.51926"
                           yFract="0.58355673"
                           z3="3.18157"
                           zFract="0.24691613"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.8447"
                           xFract="0.7640301"
                           y3="7.28419"
                           yFract="0.56531335"
                           z3="1.06422"
                           zFract="0.08259227"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.54584"
                           xFract="0.97366089"
                           y3="5.56225"
                           yFract="0.43167658"
                           z3="1.24785"
                           zFract="0.09684347"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.66715"
                           xFract="0.75025075"
                           y3="5.60796"
                           yFract="0.43522405"
                           z3="3.27117"
                           zFract="0.25386983"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="12.04935"
                           xFract="0.93512916"
                           y3="3.23148"
                           yFract="0.25078956"
                           z3="11.61698"
                           zFract="0.90157367"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.41624"
                           xFract="0.73077806"
                           y3="2.61335"
                           yFract="0.20281756"
                           z3="10.08236"
                           zFract="0.78247448"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.83169"
                           xFract="0.91823694"
                           y3="1.0222"
                           yFract="0.07933117"
                           z3="9.74821"
                           zFract="0.75654167"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.39208"
                           xFract="0.72890304"
                           y3="0.80447"
                           yFract="0.06243352"
                           z3="12.16058"
                           zFract="0.94376153"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.52188"
                           xFract="0.89419313"
                           y3="2.93078"
                           yFract="0.22745275"
                           z3="7.68375"
                           zFract="0.59632251"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.20564"
                           xFract="0.55921723"
                           y3="0.92343"
                           yFract="0.0716658"
                           z3="9.65184"
                           zFract="0.74906257"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.73446"
                           xFract="0.36743323"
                           y3="0.63998"
                           yFract="0.04966774"
                           z3="11.22443"
                           zFract="0.87110855"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.15599"
                           xFract="0.40014744"
                           y3="7.63393"
                           yFract="0.59245607"
                           z3="5.10947"
                           zFract="0.39653711"/>
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                           xFract="0.5908325"
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                           yFract="0.58249971"
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                           xFract="0.42260107"
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                           xFract="0.45991512"
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                           z3="11.31499"
                           zFract="0.87813675"/>
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                           xFract="0.58788029"
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                           yFract="0.58644609"
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                           xFract="0.57965071"
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                           yFract="0.40326186"
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                           xFract="0.42309931"
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                           xFract="0.59289766"
                           y3="6.94566"
                           yFract="0.53904063"
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                           zFract="0.22061469"/>
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                           xFract="0.44126353"
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                           yFract="0.58595172"
                           z3="0.88914"
                           zFract="0.06900461"/>
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                           xFract="0.58076438"
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                           yFract="0.40116566"
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                           xFract="0.4116777"
                           y3="5.34239"
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                           xFract="0.57868371"
                           y3="2.65544"
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                           xFract="0.40180283"
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                           yFract="0.23905053"
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                           zFract="0.72424732"/>
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                           xFract="0.46187473"
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                           yFract="0.70757474"
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                           zFract="0.23803775"/>
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                           xFract="0.74166029"
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                           xFract="0.90527792"
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                           yFract="0.92891041"
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                           zFract="0.92751268"/>
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                           zFract="0.75293289"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
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                     <bond atomRefs2="a103 a104" order="S"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.06383"
                           xFract="0.082562"
                           y3="1.36991"
                           yFract="0.10631634"
                           z3="3.58443"
                           zFract="0.2781814"/>
                     <atom elementType="Cu"
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                           x3="10.10569"
                           xFract="0.78428508"
                           y3="3.38126"
                           yFract="0.26241373"
                           z3="0.77911"
                           zFract="0.06046538"/>
                     <atom elementType="Cu"
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                           x3="11.88336"
                           xFract="0.92224696"
                           y3="1.2735"
                           yFract="0.09883413"
                           z3="1.12155"
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                     <atom elementType="Cu"
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                           x3="9.81079"
                           xFract="0.7613984"
                           y3="1.05479"
                           yFract="0.08186042"
                           z3="3.14323"
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                     <atom elementType="Cu"
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                           xFract="0.55408887"
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                           yFract="0.93540156"
                           z3="11.93701"
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                           xFract="0.41073709"
                           y3="12.03967"
                           yFract="0.93437791"
                           z3="9.26195"
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                     <atom elementType="Cu"
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                           x3="7.48515"
                           xFract="0.58090951"
                           y3="9.76569"
                           yFract="0.75789827"
                           z3="9.7829"
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                     <atom elementType="Cu"
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                           xFract="0.40991134"
                           y3="10.08886"
                           yFract="0.78297893"
                           z3="11.97569"
                           zFract="0.92941253"/>
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                           xFract="0.58369099"
                           y3="11.36171"
                           yFract="0.88176261"
                           z3="7.46818"
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                     <atom elementType="Cu"
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                           xFract="0.44117583"
                           y3="11.75524"
                           yFract="0.91230379"
                           z3="5.62458"
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                           x3="7.81395"
                           xFract="0.60642711"
                           y3="9.18016"
                           yFract="0.7124563"
                           z3="4.98789"
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                           xFract="0.39584872"
                           y3="9.82724"
                           yFract="0.76267506"
                           z3="7.13772"
                           zFract="0.55394607"/>
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                           y3="11.67207"
                           yFract="0.90584911"
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                           xFract="0.41485731"
                           y3="11.89432"
                           yFract="0.92309755"
                           z3="1.34677"
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                           x3="11.7933"
                           xFract="0.91525756"
                           y3="3.69701"
                           yFract="0.28691854"
                           z3="3.00618"
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                           xFract="0.5909202"
                           y3="9.52543"
                           yFract="0.7392521"
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                           xFract="0.58940218"
                           y3="7.50554"
                           yFract="0.58249194"
                           z3="11.52205"
                           zFract="0.89420632"/>
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                           y3="7.93641"
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                           y3="5.4424"
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                           z3="9.24323"
                           zFract="0.71735105"/>
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                           xFract="0.45961866"
                           y3="5.38665"
                           yFract="0.41804857"
                           z3="11.31768"
                           zFract="0.87834552"/>
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                           y3="7.55906"
                           yFract="0.58664554"
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                           xFract="0.57967554"
                           y3="5.19745"
                           yFract="0.40336508"
                           z3="5.22208"
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                           xFract="0.42289443"
                           y3="5.57925"
                           yFract="0.43299592"
                           z3="7.35639"
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                           x3="7.63463"
                           xFract="0.5925104"
                           y3="6.94752"
                           yFract="0.53918498"
                           z3="2.84707"
                           zFract="0.22095617"/>
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                           id="a25"
                           x3="5.68712"
                           xFract="0.44136752"
                           y3="7.54988"
                           yFract="0.58593309"
                           z3="0.88837"
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                           x3="7.47921"
                           xFract="0.58044852"
                           y3="5.17236"
                           yFract="0.40141789"
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                           xFract="0.41184068"
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                           yFract="0.41486585"
                           z3="3.22714"
                           zFract="0.25045274"/>
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                           x3="7.45834"
                           xFract="0.57882883"
                           y3="2.65676"
                           yFract="0.20618654"
                           z3="11.88594"
                           zFract="0.92244719"/>
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                           id="a29"
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                           xFract="0.40159639"
                           y3="3.08025"
                           yFract="0.23905286"
                           z3="9.33029"
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                           id="a30"
                           x3="5.94786"
                           xFract="0.4616031"
                           y3="9.11729"
                           yFract="0.70757707"
                           z3="3.06987"
                           zFract="0.23824729"/>
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                           id="a31"
                           x3="9.27236"
                           xFract="0.71961178"
                           y3="0.78614"
                           yFract="0.06101096"
                           z3="7.5262"
                           zFract="0.58409533"/>
                     <atom elementType="Cu"
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                           x3="11.68111"
                           xFract="0.90655069"
                           y3="0.85593"
                           yFract="0.06642724"
                           z3="5.57125"
                           zFract="0.43237505"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.56003"
                           xFract="0.74193735"
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                           yFract="0.22952722"
                           z3="5.15431"
                           zFract="0.40001706"/>
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                           xFract="0.90543236"
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                           yFract="0.92919057"
                           z3="11.95471"
                           zFract="0.92778431"/>
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                           yFract="0.91726296"
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                           yFract="0.74180076"
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                     <atom elementType="Cu"
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                           xFract="0.77241645"
                           y3="9.40308"
                           yFract="0.72975673"
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                     <atom elementType="Cu"
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                           x3="12.12531"
                           xFract="0.94102428"
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                           yFract="0.5735344"
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                     <atom elementType="Cu"
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                           x3="9.62221"
                           xFract="0.74676303"
                           y3="7.70447"
                           yFract="0.59793056"
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                           zFract="0.75260538"/>
                     <atom elementType="Cu"
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                           xFract="0.8913612"
                           y3="5.23758"
                           yFract="0.4064795"
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                           id="a1"
                           x3="1.0619"
                           xFract="0.08241222"
                           y3="1.37605"
                           yFract="0.10679285"
                           z3="3.58614"
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                     <atom elementType="Cu"
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                           x3="10.10349"
                           xFract="0.78411434"
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                           z3="0.77799"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="11.88518"
                           xFract="0.92238821"
                           y3="1.26712"
                           yFract="0.09833899"
                           z3="1.12326"
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                     <atom elementType="Cu"
                           id="a4"
                           x3="9.81213"
                           xFract="0.76150239"
                           y3="1.05366"
                           yFract="0.08177273"
                           z3="3.14747"
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                     <atom elementType="Cu"
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                           xFract="0.55447924"
                           y3="12.04584"
                           yFract="0.93485675"
                           z3="11.93947"
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                           y3="12.03527"
                           yFract="0.93403643"
                           z3="9.26264"
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                     <atom elementType="Cu"
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                           xFract="0.58049353"
                           y3="9.76514"
                           yFract="0.75785558"
                           z3="9.78576"
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                     <atom elementType="Cu"
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                           xFract="0.41011234"
                           y3="10.08352"
                           yFract="0.7825645"
                           z3="11.97421"
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                           x3="7.52381"
                           xFract="0.58390985"
                           y3="11.35918"
                           yFract="0.88156626"
                           z3="7.46467"
                           zFract="0.57932009"/>
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                           xFract="0.44111762"
                           y3="11.75676"
                           yFract="0.91242176"
                           z3="5.6245"
                           zFract="0.43650769"/>
                     <atom elementType="Cu"
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                           xFract="0.6065117"
                           y3="9.18029"
                           yFract="0.71246639"
                           z3="4.98978"
                           zFract="0.38724817"/>
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                           xFract="0.39559417"
                           y3="9.82885"
                           yFract="0.7628"
                           z3="7.13807"
                           zFract="0.55397323"/>
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                           xFract="0.61015463"
                           y3="11.67912"
                           yFract="0.90639625"
                           z3="2.93341"
                           zFract="0.22765686"/>
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                           xFract="0.41449721"
                           y3="11.9001"
                           yFract="0.92354613"
                           z3="1.3447"
                           zFract="0.10435984"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.91551833"
                           y3="3.6960"
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                           z3="3.00789"
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                     <atom elementType="Cu"
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                           y3="9.52474"
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                           y3="7.50536"
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                           y3="7.93582"
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                           z3="9.24285"
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                           y3="5.43761"
                           yFract="0.42200348"
                           z3="9.24678"
                           zFract="0.71762656"/>
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                           x3="5.91832"
                           xFract="0.45931055"
                           y3="5.38707"
                           yFract="0.41808116"
                           z3="11.32041"
                           zFract="0.87855739"/>
                     <atom elementType="Cu"
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                           xFract="0.5879804"
                           y3="7.56165"
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                           z3="7.10285"
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                     <atom elementType="Cu"
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                           yFract="0.40347063"
                           z3="5.22386"
                           zFract="0.40541472"/>
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                           y3="6.94946"
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                           xFract="0.44145832"
                           y3="7.54987"
                           yFract="0.58593232"
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                           zFract="0.06888044"/>
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                           xFract="0.58014041"
                           y3="5.17555"
                           yFract="0.40166546"
                           z3="0.45188"
                           zFract="0.03506962"/>
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                           x3="5.30888"
                           xFract="0.41201297"
                           y3="5.34897"
                           yFract="0.41512429"
                           z3="3.22521"
                           zFract="0.25030296"/>
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                           id="a28"
                           x3="7.46013"
                           xFract="0.57896775"
                           y3="2.6581"
                           yFract="0.20629053"
                           z3="11.88164"
                           zFract="0.92211348"/>
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                           id="a29"
                           x3="5.17213"
                           xFract="0.40140004"
                           y3="3.0802"
                           yFract="0.23904898"
                           z3="9.3287"
                           zFract="0.72398423"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.94431"
                           xFract="0.46132759"
                           y3="9.1173"
                           yFract="0.70757784"
                           z3="3.0726"
                           zFract="0.23845916"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.27311"
                           xFract="0.71966999"
                           y3="0.78885"
                           yFract="0.06122128"
                           z3="7.52581"
                           zFract="0.58406506"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.67693"
                           xFract="0.90622629"
                           y3="0.86087"
                           yFract="0.06681063"
                           z3="5.56953"
                           zFract="0.43224157"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.56355"
                           xFract="0.74221053"
                           y3="2.95933"
                           yFract="0.22966847"
                           z3="5.14953"
                           zFract="0.39964609"/>
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                           id="a34"
                           x3="11.66885"
                           xFract="0.90559921"
                           y3="11.97656"
                           yFract="0.92948005"
                           z3="11.95837"
                           zFract="0.92806836"/>
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                           id="a35"
                           x3="9.83808"
                           xFract="0.76351633"
                           y3="11.81777"
                           yFract="0.91715664"
                           z3="9.70979"
                           zFract="0.75355996"/>
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                           id="a36"
                           x3="11.62987"
                           xFract="0.90257404"
                           y3="9.44595"
                           yFract="0.7330838"
                           z3="9.98448"
                           zFract="0.77487818"/>
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                           x3="9.75107"
                           xFract="0.75676363"
                           y3="9.44992"
                           yFract="0.7333919"
                           z3="11.82445"
                           zFract="0.91767506"/>
                     <atom elementType="Cu"
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                           xFract="0.90742456"
                           y3="11.7670"
                           yFract="0.91321647"
                           z3="7.69429"
                           zFract="0.5971405"/>
                     <atom elementType="Cu"
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                           xFract="0.75280328"
                           y3="11.62929"
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                           z3="5.03707"
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                           zFract="0.5819386"/>
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                           yFract="0.91612057"
                           z3="3.26964"
                           zFract="0.25375109"/>
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                           xFract="0.75053014"
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                           zFract="0.08388057"/>
                     <atom elementType="Cu"
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                           x3="12.0660"
                           xFract="0.93642134"
                           y3="9.55469"
                           yFract="0.74152292"
                           z3="1.40638"
                           zFract="0.10914671"/>
                     <atom elementType="Cu"
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                           xFract="0.77245292"
                           y3="9.40588"
                           yFract="0.72997404"
                           z3="3.00032"
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                     <atom elementType="Cu"
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                           xFract="0.94092184"
                           y3="7.39265"
                           yFract="0.57373075"
                           z3="11.76892"
                           zFract="0.91336547"/>
                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.89134878"
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                     <atom elementType="Cu"
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                           xFract="0.75349477"
                           y3="5.22174"
                           yFract="0.40525019"
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                           zFract="0.88772758"/>
                     <atom elementType="Cu"
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                           xFract="0.91031857"
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                           z3="7.73377"
                           zFract="0.60020448"/>
                     <atom elementType="Cu"
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                           y3="7.17279"
                           yFract="0.55666779"
                           z3="5.30309"
                           zFract="0.41156362"/>
                     <atom elementType="Cu"
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                           xFract="0.89886903"
                           y3="5.57069"
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                           z3="5.39131"
                           zFract="0.41841022"/>
                     <atom elementType="Cu"
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                           xFract="0.73836349"
                           y3="4.96247"
                           yFract="0.38512869"
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                     <atom elementType="Cu"
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                           xFract="0.93135973"
                           y3="7.52394"
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                           zFract="0.24725295"/>
                     <atom elementType="Cu"
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                           xFract="0.76345657"
                           y3="7.28004"
                           yFract="0.56499128"
                           z3="1.07793"
                           zFract="0.08365628"/>
                     <atom elementType="Cu"
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                           xFract="0.97365701"
                           y3="5.56145"
                           yFract="0.43161449"
                           z3="1.23909"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.2497822"
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                           zFract="0.90175683"/>
                     <atom elementType="Cu"
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                           xFract="0.73120258"
                           y3="2.62235"
                           yFract="0.20351604"
                           z3="10.06036"
                           zFract="0.78076709"/>
                     <atom elementType="Cu"
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                           xFract="0.9180988"
                           y3="1.02081"
                           yFract="0.07922329"
                           z3="9.75221"
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                     <atom elementType="Cu"
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                           xFract="0.72827519"
                           y3="0.81272"
                           yFract="0.06307379"
                           z3="12.15663"
                           zFract="0.94345497"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.52263"
                           xFract="0.89425133"
                           y3="2.93101"
                           yFract="0.2274706"
                           z3="7.69602"
                           zFract="0.59727477"/>
                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="5.09927"
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                     <atom elementType="Cu"
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                           z3="7.60515"
                           zFract="0.5902225"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.23719"
                           xFract="0.09601617"
                           y3="9.42822"
                           yFract="0.73170781"
                           z3="11.77638"
                           zFract="0.91394443"/>
                     <atom elementType="Cu"
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                           x3="1.56544"
                           xFract="0.12149108"
                           y3="7.34496"
                           yFract="0.57002961"
                           z3="1.15867"
                           zFract="0.08992237"/>
                     <atom elementType="Cu"
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                           x3="3.16108"
                           xFract="0.24532594"
                           y3="11.47538"
                           yFract="0.89058434"
                           z3="7.46653"
                           zFract="0.57946445"/>
                     <atom elementType="Cu"
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                           x3="0.84863"
                           xFract="0.0658607"
                           y3="1.38822"
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                           y3="5.38744"
                           yFract="0.41810988"
                           z3="11.32317"
                           zFract="0.87877159"/>
                     <atom elementType="Cu"
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                           x3="7.5769"
                           xFract="0.58803007"
                           y3="7.56425"
                           yFract="0.58704833"
                           z3="7.10381"
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                     <atom elementType="Cu"
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                           xFract="0.57973064"
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                           yFract="0.4035785"
                           z3="5.22559"
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                     <atom elementType="Cu"
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                           xFract="0.42247224"
                           y3="5.58089"
                           yFract="0.4331232"
                           z3="7.36128"
                           zFract="0.57129618"/>
                     <atom elementType="Cu"
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                           xFract="0.59172345"
                           y3="6.95149"
                           yFract="0.53949308"
                           z3="2.85572"
                           zFract="0.22162748"/>
                     <atom elementType="Cu"
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                           xFract="0.4415336"
                           y3="7.55008"
                           yFract="0.58594862"
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                           xFract="0.57983852"
                           y3="5.17869"
                           yFract="0.40190915"
                           z3="0.45507"
                           zFract="0.03531719"/>
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                           xFract="0.41219302"
                           y3="5.35236"
                           yFract="0.41538738"
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                           xFract="0.57910124"
                           y3="2.65946"
                           yFract="0.20639608"
                           z3="11.87728"
                           zFract="0.92177511"/>
                     <atom elementType="Cu"
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                           xFract="0.40121378"
                           y3="3.08004"
                           yFract="0.23903656"
                           z3="9.32731"
                           zFract="0.72387636"/>
                     <atom elementType="Cu"
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                           xFract="0.4610482"
                           y3="9.11732"
                           yFract="0.7075794"
                           z3="3.07536"
                           zFract="0.23867336"/>
                     <atom elementType="Cu"
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                           xFract="0.71972587"
                           y3="0.79147"
                           yFract="0.06142461"
                           z3="7.52552"
                           zFract="0.58404256"/>
                     <atom elementType="Cu"
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                           xFract="0.90590887"
                           y3="0.86578"
                           yFract="0.06719168"
                           z3="5.56774"
                           zFract="0.43210265"/>
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                           xFract="0.74247906"
                           y3="2.96124"
                           yFract="0.2298167"
                           z3="5.14473"
                           zFract="0.39927357"/>
                     <atom elementType="Cu"
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                           xFract="0.90577771"
                           y3="11.9804"
                           yFract="0.92977807"
                           z3="11.96219"
                           zFract="0.92836482"/>
                     <atom elementType="Cu"
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                           xFract="0.76302429"
                           y3="11.81633"
                           yFract="0.91704488"
                           z3="9.71391"
                           zFract="0.75387971"/>
                     <atom elementType="Cu"
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                           xFract="0.9028674"
                           y3="9.44435"
                           yFract="0.73295963"
                           z3="9.98482"
                           zFract="0.77490457"/>
                     <atom elementType="Cu"
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                           xFract="0.75656263"
                           y3="9.45087"
                           yFract="0.73346563"
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                     <atom elementType="Cu"
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                           xFract="0.90739119"
                           y3="11.76703"
                           yFract="0.91321879"
                           z3="7.69416"
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                     <atom elementType="Cu"
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                           xFract="0.75277224"
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                           yFract="0.90204631"
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                     <atom elementType="Cu"
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                           xFract="0.89883255"
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                           xFract="0.74299826"
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                           yFract="0.75400466"
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                           xFract="0.92848124"
                           y3="11.80266"
                           yFract="0.91598398"
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                     <atom elementType="Cu"
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                           xFract="0.75100898"
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                     <atom elementType="Cu"
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                           xFract="0.93612875"
                           y3="9.5511"
                           yFract="0.74124431"
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                           xFract="0.77247853"
                           y3="9.40855"
                           yFract="0.73018125"
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                           xFract="0.94082561"
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                           xFract="0.74756705"
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                           xFract="0.89133792"
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                           xFract="0.73133994"
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                     <bond atomRefs2="a81 a146" order="S"/>
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                     <bond atomRefs2="a84 a143" order="S"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a95" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
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                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a126" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
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                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.05814"
                           xFract="0.08212041"
                           y3="1.38813"
                           yFract="0.10773036"
                           z3="3.58928"
                           zFract="0.2785578"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.09842"
                           xFract="0.78372087"
                           y3="3.37604"
                           yFract="0.26200861"
                           z3="0.77522"
                           zFract="0.06016348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.88879"
                           xFract="0.92266838"
                           y3="1.25442"
                           yFract="0.09735336"
                           z3="1.12671"
                           zFract="0.08744201"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.81497"
                           xFract="0.7617228"
                           y3="1.05182"
                           yFract="0.08162993"
                           z3="3.15571"
                           zFract="0.24490918"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15456"
                           xFract="0.555253"
                           y3="12.03174"
                           yFract="0.93376248"
                           z3="11.94427"
                           zFract="0.92697408"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.2960"
                           xFract="0.41101338"
                           y3="12.02623"
                           yFract="0.93333486"
                           z3="9.26421"
                           zFract="0.71897927"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.46922"
                           xFract="0.57967321"
                           y3="9.76391"
                           yFract="0.75776012"
                           z3="9.79116"
                           zFract="0.75987495"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.28977"
                           xFract="0.41052988"
                           y3="10.07298"
                           yFract="0.78174651"
                           z3="11.97099"
                           zFract="0.92904778"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.52974"
                           xFract="0.58437006"
                           y3="11.35472"
                           yFract="0.88122013"
                           z3="7.45816"
                           zFract="0.57881486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.68246"
                           xFract="0.44100587"
                           y3="11.75969"
                           yFract="0.91264915"
                           z3="5.62427"
                           zFract="0.43648984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.81686"
                           xFract="0.60665295"
                           y3="9.18098"
                           yFract="0.71251994"
                           z3="4.99383"
                           zFract="0.38756249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.09133"
                           xFract="0.39512929"
                           y3="9.8320"
                           yFract="0.76304447"
                           z3="7.13877"
                           zFract="0.55402756"/>
                     <atom elementType="Cu"
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                           x3="7.85948"
                           xFract="0.60996061"
                           y3="11.69306"
                           yFract="0.90747811"
                           z3="2.94002"
                           zFract="0.22816985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.33153"
                           xFract="0.4137708"
                           y3="11.9117"
                           yFract="0.92444638"
                           z3="1.34036"
                           zFract="0.10402302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.80331"
                           xFract="0.91603442"
                           y3="3.69368"
                           yFract="0.2866601"
                           z3="3.01132"
                           zFract="0.23370332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.61773"
                           xFract="0.59119882"
                           y3="9.52328"
                           yFract="0.73908525"
                           z3="0.94678"
                           zFract="0.07347795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.58428"
                           xFract="0.58860282"
                           y3="7.50481"
                           yFract="0.58243529"
                           z3="11.5259"
                           zFract="0.89450511"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.46889"
                           xFract="0.42443107"
                           y3="7.93429"
                           yFract="0.61576649"
                           z3="9.2334"
                           zFract="0.71658816"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.70698"
                           xFract="0.59812535"
                           y3="5.42818"
                           yFract="0.42127164"
                           z3="9.25407"
                           zFract="0.71819233"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.90993"
                           xFract="0.45865942"
                           y3="5.38775"
                           yFract="0.41813393"
                           z3="11.32598"
                           zFract="0.87898967"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.57755"
                           xFract="0.58808052"
                           y3="7.56685"
                           yFract="0.58725011"
                           z3="7.10485"
                           zFract="0.55139509"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47035"
                           xFract="0.57976091"
                           y3="5.20164"
                           yFract="0.40369026"
                           z3="5.2273"
                           zFract="0.40568169"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44085"
                           xFract="0.42225493"
                           y3="5.58162"
                           yFract="0.43317985"
                           z3="7.36368"
                           zFract="0.57148244"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.61936"
                           xFract="0.59132532"
                           y3="6.95361"
                           yFract="0.53965761"
                           z3="2.85997"
                           zFract="0.22195731"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.69006"
                           xFract="0.44159569"
                           y3="7.55051"
                           yFract="0.58598199"
                           z3="0.88568"
                           zFract="0.06873609"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.46757"
                           xFract="0.57954516"
                           y3="5.18176"
                           yFract="0.40214741"
                           z3="0.45827"
                           zFract="0.03556554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31361"
                           xFract="0.41238006"
                           y3="5.35582"
                           yFract="0.4156559"
                           z3="3.22092"
                           zFract="0.24997002"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.46348"
                           xFract="0.57922774"
                           y3="2.66084"
                           yFract="0.20650318"
                           z3="11.87285"
                           zFract="0.9214313"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.16745"
                           xFract="0.40103683"
                           y3="3.07978"
                           yFract="0.23901639"
                           z3="9.32612"
                           zFract="0.723784"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.93706"
                           xFract="0.46076493"
                           y3="9.11736"
                           yFract="0.7075825"
                           z3="3.07815"
                           zFract="0.23888988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.27452"
                           xFract="0.71977941"
                           y3="0.79399"
                           yFract="0.06162019"
                           z3="7.52534"
                           zFract="0.58402859"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.66885"
                           xFract="0.90559921"
                           y3="0.87064"
                           yFract="0.06756886"
                           z3="5.56589"
                           zFract="0.43195907"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.5704"
                           xFract="0.74274215"
                           y3="2.96324"
                           yFract="0.22997192"
                           z3="5.13991"
                           zFract="0.3988995"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.6736"
                           xFract="0.90596785"
                           y3="11.98435"
                           yFract="0.93008462"
                           z3="11.96616"
                           zFract="0.92867293"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.8254"
                           xFract="0.76253226"
                           y3="11.81485"
                           yFract="0.91693002"
                           z3="9.71805"
                           zFract="0.75420101"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.63763"
                           xFract="0.90317628"
                           y3="9.4426"
                           yFract="0.73282381"
                           z3="9.98494"
                           zFract="0.77491388"/>
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                           xFract="0.75635774"
                           y3="9.45179"
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                           z3="11.82414"
                           zFract="0.917651"/>
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                           xFract="0.90736713"
                           y3="11.76716"
                           yFract="0.91322888"
                           z3="7.69408"
                           zFract="0.59712421"/>
                     <atom elementType="Cu"
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                           xFract="0.75274042"
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                           yFract="0.90156979"
                           z3="5.04152"
                           zFract="0.39126362"/>
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                           yFract="0.74573239"
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                           xFract="0.92810716"
                           y3="11.80101"
                           yFract="0.91585592"
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                           zFract="0.25320318"/>
                     <atom elementType="Cu"
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                           xFract="0.75147153"
                           y3="11.6768"
                           yFract="0.9062162"
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                           zFract="0.08409399"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.05852"
                           xFract="0.93584083"
                           y3="9.54751"
                           yFract="0.7409657"
                           z3="1.40977"
                           zFract="0.10940981"/>
                     <atom elementType="Cu"
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                           x3="9.95375"
                           xFract="0.77249328"
                           y3="9.41106"
                           yFract="0.73037605"
                           z3="3.00188"
                           zFract="0.2329707"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.1216"
                           xFract="0.94073636"
                           y3="7.39793"
                           yFract="0.57414052"
                           z3="11.77922"
                           zFract="0.91416484"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.63766"
                           xFract="0.74796208"
                           y3="7.70998"
                           yFract="0.59835818"
                           z3="9.70029"
                           zFract="0.75282269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48498"
                           xFract="0.89132938"
                           y3="5.23933"
                           yFract="0.40661532"
                           z3="9.81274"
                           zFract="0.76154974"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.72397"
                           xFract="0.75466045"
                           y3="5.22112"
                           yFract="0.40520207"
                           z3="11.44173"
                           zFract="0.88797282"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.73016"
                           xFract="0.91035738"
                           y3="7.3128"
                           yFract="0.56753373"
                           z3="7.72545"
                           zFract="0.59955878"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.57497"
                           xFract="0.74309682"
                           y3="7.17934"
                           yFract="0.55717613"
                           z3="5.30878"
                           zFract="0.41200521"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.57745"
                           xFract="0.89850582"
                           y3="5.56463"
                           yFract="0.43186128"
                           z3="5.38856"
                           zFract="0.4181968"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.51342"
                           xFract="0.73832003"
                           y3="4.97536"
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                           xFract="0.92280729"
                           y3="1.24812"
                           yFract="0.09686443"
                           z3="1.12845"
                           zFract="0.08757705"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.81645"
                           xFract="0.76183766"
                           y3="1.05108"
                           yFract="0.0815725"
                           z3="3.15972"
                           zFract="0.24522039"/>
                     <atom elementType="Cu"
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                           xFract="0.5556356"
                           y3="12.02463"
                           yFract="0.93321068"
                           z3="11.94657"
                           zFract="0.92715258"/>
                     <atom elementType="Cu"
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                           xFract="0.41110651"
                           y3="12.02161"
                           yFract="0.93297631"
                           z3="9.2651"
                           zFract="0.71904834"/>
                     <atom elementType="Cu"
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                           xFract="0.57927043"
                           y3="9.76319"
                           yFract="0.75770425"
                           z3="9.79368"
                           zFract="0.76007052"/>
                     <atom elementType="Cu"
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                           x3="5.29257"
                           xFract="0.41074718"
                           y3="10.06778"
                           yFract="0.78134295"
                           z3="11.96923"
                           zFract="0.92891119"/>
                     <atom elementType="Cu"
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                           xFract="0.58460987"
                           y3="11.35278"
                           yFract="0.88106957"
                           z3="7.45515"
                           zFract="0.57858126"/>
                     <atom elementType="Cu"
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                           xFract="0.44095387"
                           y3="11.76109"
                           yFract="0.9127578"
                           z3="5.62413"
                           zFract="0.43647898"/>
                     <atom elementType="Cu"
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                           xFract="0.6067096"
                           y3="9.18154"
                           yFract="0.7125634"
                           z3="4.99601"
                           zFract="0.38773167"/>
                     <atom elementType="Cu"
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                           x3="5.08861"
                           xFract="0.3949182"
                           y3="9.83355"
                           yFract="0.76316476"
                           z3="7.13912"
                           zFract="0.55405472"/>
                     <atom elementType="Cu"
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                           xFract="0.60985429"
                           y3="11.69996"
                           yFract="0.90801361"
                           z3="2.94338"
                           zFract="0.22843062"/>
                     <atom elementType="Cu"
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                           xFract="0.41340449"
                           y3="11.9175"
                           yFract="0.92489651"
                           z3="1.3381"
                           zFract="0.10384762"/>
                     <atom elementType="Cu"
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                           xFract="0.91628898"
                           y3="3.69237"
                           yFract="0.28655843"
                           z3="3.01302"
                           zFract="0.23383526"/>
                     <atom elementType="Cu"
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                           xFract="0.59129583"
                           y3="9.52251"
                           yFract="0.73902549"
                           z3="0.94317"
                           zFract="0.07319779"/>
                     <atom elementType="Cu"
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                           xFract="0.58832498"
                           y3="7.50443"
                           yFract="0.5824058"
                           z3="11.52695"
                           zFract="0.8945866"/>
                     <atom elementType="Cu"
                           id="a18"
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                           xFract="0.42489594"
                           y3="7.93337"
                           yFract="0.61569509"
                           z3="9.22881"
                           zFract="0.71623194"/>
                     <atom elementType="Cu"
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                           xFract="0.59818899"
                           y3="5.42355"
                           yFract="0.42091231"
                           z3="9.2578"
                           zFract="0.7184818"/>
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                           xFract="0.45831639"
                           y3="5.38801"
                           yFract="0.41815411"
                           z3="11.32883"
                           zFract="0.87921085"/>
                     <atom elementType="Cu"
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                           xFract="0.58813096"
                           y3="7.56946"
                           yFract="0.58745266"
                           z3="7.10598"
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                     <atom elementType="Cu"
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                           xFract="0.57979273"
                           y3="5.20311"
                           yFract="0.40380434"
                           z3="5.22896"
                           zFract="0.40581052"/>
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                           xFract="0.42203608"
                           y3="5.58229"
                           yFract="0.43323185"
                           z3="7.36604"
                           zFract="0.57166559"/>
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                           xFract="0.59092486"
                           y3="6.95583"
                           yFract="0.5398299"
                           z3="2.8642"
                           zFract="0.2222856"/>
                     <atom elementType="Cu"
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                           xFract="0.44164458"
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                           yFract="0.58603088"
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                           zFract="0.06865693"/>
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                           xFract="0.57925956"
                           y3="5.18477"
                           yFract="0.40238101"
                           z3="0.46147"
                           zFract="0.03581389"/>
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                           xFract="0.4125733"
                           y3="5.35933"
                           yFract="0.41592831"
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                     <atom elementType="Cu"
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                           xFract="0.57934803"
                           y3="2.66223"
                           yFract="0.20661105"
                           z3="11.86835"
                           zFract="0.92108206"/>
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                           xFract="0.40087075"
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                           yFract="0.23898845"
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                           zFract="0.72370795"/>
                     <atom elementType="Cu"
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                           xFract="0.46047778"
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                           yFract="0.70758638"
                           z3="3.08095"
                           zFract="0.23910719"/>
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                           xFract="0.71982986"
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                           yFract="0.06180878"
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                           z3="5.56395"
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                           xFract="0.74300058"
                           y3="2.96535"
                           yFract="0.23013567"
                           z3="5.13506"
                           zFract="0.3985231"/>
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                           xFract="0.76203944"
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                           yFract="0.91681206"
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                           zFract="0.75452386"/>
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                           xFract="0.90350069"
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                           zFract="0.91764712"/>
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                           yFract="0.90109949"
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                           xFract="0.8989575"
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                           xFract="0.89132317"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="9.43867"
                           yFract="0.73251881"
                           z3="9.98456"
                           zFract="0.77488439"/>
                     <atom elementType="Cu"
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                           xFract="0.75593711"
                           y3="9.45359"
                           yFract="0.73367673"
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                           yFract="0.91326769"
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                     <atom elementType="Cu"
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                           xFract="0.75267601"
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                           yFract="0.90063617"
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                     <atom elementType="Cu"
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                           xFract="0.89901726"
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                           yFract="0.74510842"
                           z3="5.21086"
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                           xFract="0.74328618"
                           y3="9.70944"
                           yFract="0.7535328"
                           z3="7.47976"
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                     <atom elementType="Cu"
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                           xFract="0.92738308"
                           y3="11.79802"
                           yFract="0.91562387"
                           z3="3.25605"
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                           xFract="0.75234151"
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                           yFract="0.90636831"
                           z3="1.08562"
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                     <atom elementType="Cu"
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                           xFract="0.93527506"
                           y3="9.54028"
                           yFract="0.74040459"
                           z3="1.41276"
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                           xFract="0.77248552"
                           y3="9.41565"
                           yFract="0.73073227"
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                     <atom elementType="Cu"
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                           xFract="0.94057338"
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                           z3="11.79007"
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                           xFract="0.74873972"
                           y3="7.71359"
                           yFract="0.59863834"
                           z3="9.70192"
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                           xFract="0.89132007"
                           y3="5.24097"
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                           z3="9.81124"
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                     <atom elementType="Cu"
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                           xFract="0.75580905"
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                           yFract="0.40517335"
                           z3="11.44512"
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                           xFract="0.91035582"
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                           xFract="0.74404364"
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                     <atom elementType="Cu"
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                           z3="5.38618"
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                           xFract="0.73827269"
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                           xFract="0.76276896"
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                           xFract="0.93664097"
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                           xFract="0.91780156"
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                  </formula>
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                  </property>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.05277"
                           xFract="0.08170365"
                           y3="1.40581"
                           yFract="0.10910248"
                           z3="3.5933"
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                     <atom elementType="Cu"
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                           x3="10.08934"
                           xFract="0.78301618"
                           y3="3.37143"
                           yFract="0.26165084"
                           z3="0.77003"
                           zFract="0.05976069"/>
                     <atom elementType="Cu"
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                           x3="11.89409"
                           xFract="0.9230797"
                           y3="1.23564"
                           yFract="0.09589588"
                           z3="1.13201"
                           zFract="0.08785333"/>
                     <atom elementType="Cu"
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                           x3="9.81951"
                           xFract="0.76207514"
                           y3="1.04994"
                           yFract="0.08148402"
                           z3="3.16757"
                           zFract="0.24582961"/>
                     <atom elementType="Cu"
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                           x3="7.16919"
                           xFract="0.5563884"
                           y3="12.01027"
                           yFract="0.93209623"
                           z3="11.95091"
                           zFract="0.9274894"/>
                     <atom elementType="Cu"
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                           xFract="0.41129121"
                           y3="12.01217"
                           yFract="0.93224368"
                           z3="9.26708"
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                     <atom elementType="Cu"
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                           xFract="0.57848736"
                           y3="9.7615"
                           yFract="0.75757309"
                           z3="9.79833"
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                           xFract="0.41120196"
                           y3="10.05755"
                           yFract="0.78054902"
                           z3="11.9654"
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                           xFract="0.58510579"
                           y3="11.34944"
                           yFract="0.88081036"
                           z3="7.44957"
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                     <atom elementType="Cu"
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                           xFract="0.44085841"
                           y3="11.76373"
                           yFract="0.91296269"
                           z3="5.62379"
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                           id="a11"
                           x3="7.81868"
                           xFract="0.6067942"
                           y3="9.18312"
                           yFract="0.71268602"
                           z3="5.00067"
                           zFract="0.38809333"/>
                     <atom elementType="Cu"
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                           xFract="0.39454102"
                           y3="9.8366"
                           yFract="0.76340147"
                           z3="7.13981"
                           zFract="0.55410827"/>
                     <atom elementType="Cu"
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                           xFract="0.60962069"
                           y3="11.71362"
                           yFract="0.90907374"
                           z3="2.9502"
                           zFract="0.22895991"/>
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                           x3="5.31733"
                           xFract="0.41266876"
                           y3="11.92907"
                           yFract="0.92579444"
                           z3="1.3334"
                           zFract="0.10348286"/>
                     <atom elementType="Cu"
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                           x3="11.81305"
                           xFract="0.91679033"
                           y3="3.68941"
                           yFract="0.28632871"
                           z3="3.01642"
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                     <atom elementType="Cu"
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                           xFract="0.59149062"
                           y3="9.52096"
                           yFract="0.7389052"
                           z3="0.93601"
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                           xFract="0.58775456"
                           y3="7.50346"
                           yFract="0.58233052"
                           z3="11.52869"
                           zFract="0.89472164"/>
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                           y3="7.93124"
                           yFract="0.61552978"
                           z3="9.21984"
                           zFract="0.71553579"/>
                     <atom elementType="Cu"
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                           y3="5.41443"
                           yFract="0.42020452"
                           z3="9.26547"
                           zFract="0.71907706"/>
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                           xFract="0.45759386"
                           y3="5.38836"
                           yFract="0.41818128"
                           z3="11.3347"
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                     <atom elementType="Cu"
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                           xFract="0.58823108"
                           y3="7.57471"
                           yFract="0.58786011"
                           z3="7.10851"
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                           y3="5.20615"
                           yFract="0.40404027"
                           z3="5.23215"
                           zFract="0.40605809"/>
                     <atom elementType="Cu"
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                           xFract="0.42159061"
                           y3="5.5835"
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                           z3="7.3706"
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                           x3="7.60381"
                           xFract="0.59011851"
                           y3="6.96058"
                           yFract="0.54019854"
                           z3="2.87257"
                           zFract="0.22293518"/>
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                           id="a25"
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                           xFract="0.44170512"
                           y3="7.55298"
                           yFract="0.58617368"
                           z3="0.88246"
                           zFract="0.06848619"/>
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                           y3="5.19056"
                           yFract="0.40283036"
                           z3="0.46788"
                           zFract="0.03631136"/>
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                           xFract="0.41297687"
                           y3="5.36649"
                           yFract="0.41648398"
                           z3="3.21354"
                           zFract="0.24939727"/>
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                           x3="7.46788"
                           xFract="0.57956922"
                           y3="2.66507"
                           yFract="0.20683146"
                           z3="11.85915"
                           zFract="0.92036807"/>
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                           xFract="0.40056808"
                           y3="3.07841"
                           yFract="0.23891006"
                           z3="9.32376"
                           zFract="0.72360085"/>
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                           x3="5.92587"
                           xFract="0.45989649"
                           y3="9.1176"
                           yFract="0.70760113"
                           z3="3.08659"
                           zFract="0.2395449"/>
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                           xFract="0.71992221"
                           y3="0.80097"
                           yFract="0.06216189"
                           z3="7.52539"
                           zFract="0.58403247"/>
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                           xFract="0.90471914"
                           y3="0.88495"
                           yFract="0.06867943"
                           z3="5.55986"
                           zFract="0.43149109"/>
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                           xFract="0.74350116"
                           y3="2.96989"
                           yFract="0.23048801"
                           z3="5.12526"
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                           xFract="0.90660424"
                           y3="11.99677"
                           yFract="0.93104852"
                           z3="11.97892"
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                           xFract="0.76104683"
                           y3="11.81019"
                           yFract="0.91656837"
                           z3="9.73053"
                           zFract="0.75516956"/>
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                           y3="9.43651"
                           yFract="0.73235118"
                           z3="9.98407"
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                           yFract="0.73374502"
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                           zFract="0.91765643"/>
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                           yFract="0.91329563"
                           z3="7.69406"
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                           xFract="0.75264496"
                           y3="11.5990"
                           yFract="0.90017828"
                           z3="5.04841"
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                           y3="9.59706"
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                           y3="11.79669"
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                           zFract="0.25245814"/>
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                     <atom elementType="Cu"
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                           xFract="0.93499723"
                           y3="9.53666"
                           yFract="0.74012365"
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                     <atom elementType="Cu"
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                           xFract="0.77246379"
                           y3="9.41772"
                           yFract="0.73089292"
                           z3="3.00503"
                           zFract="0.23321517"/>
                     <atom elementType="Cu"
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                           x3="12.11855"
                           xFract="0.94049965"
                           y3="7.40635"
                           yFract="0.57479398"
                           z3="11.79569"
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                     <atom elementType="Cu"
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                           x3="9.65259"
                           xFract="0.74912077"
                           y3="7.71538"
                           yFract="0.59877726"
                           z3="9.70266"
                           zFract="0.75300662"/>
                     <atom elementType="Cu"
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                           x3="11.48488"
                           xFract="0.89132162"
                           y3="5.2419"
                           yFract="0.40681477"
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                           zFract="0.76137434"/>
                     <atom elementType="Cu"
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                           xFract="0.75637326"
                           y3="5.2206"
                           yFract="0.40516171"
                           z3="11.44695"
                           zFract="0.88837794"/>
                     <atom elementType="Cu"
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                           x3="11.72998"
                           xFract="0.91034341"
                           y3="7.29337"
                           yFract="0.5660258"
                           z3="7.7129"
                           zFract="0.59858479"/>
                     <atom elementType="Cu"
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                           x3="9.59324"
                           xFract="0.74451472"
                           y3="7.18941"
                           yFract="0.55795764"
                           z3="5.31759"
                           zFract="0.41268894"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.57036"
                           xFract="0.89795558"
                           y3="5.55561"
                           yFract="0.43116126"
                           z3="5.38512"
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                     <atom elementType="Cu"
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                           y3="4.99406"
                           yFract="0.38758034"
                           z3="7.61416"
                           zFract="0.59092175"/>
                     <atom elementType="Cu"
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                           xFract="0.93145906"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.97351809"
                           y3="5.55906"
                           yFract="0.43142901"
                           z3="1.22369"
                           zFract="0.09496846"/>
                     <atom elementType="Cu"
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                           xFract="0.75245482"
                           y3="5.61744"
                           yFract="0.43595978"
                           z3="3.28718"
                           zFract="0.25511234"/>
                     <atom elementType="Cu"
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                           xFract="0.93682102"
                           y3="3.19824"
                           yFract="0.24820986"
                           z3="11.62597"
                           zFract="0.90227137"/>
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                           xFract="0.73186069"
                           y3="2.63928"
                           yFract="0.20482994"
                           z3="10.0215"
                           zFract="0.77775124"/>
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                           xFract="0.91770455"
                           y3="1.01924"
                           yFract="0.07910145"
                           z3="9.76118"
                           zFract="0.75754825"/>
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                           xFract="0.7273501"
                           y3="0.82732"
                           yFract="0.06420687"
                           z3="12.14951"
                           zFract="0.9429024"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.51957"
                           xFract="0.89401385"
                           y3="2.92714"
                           yFract="0.22717026"
                           z3="7.7115"
                           zFract="0.59847614"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.23607"
                           xFract="0.56157885"
                           y3="0.90273"
                           yFract="0.07005931"
                           z3="9.59149"
                           zFract="0.74437891"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.7578"
                           xFract="0.36924461"
                           y3="0.68728"
                           yFract="0.05333861"
                           z3="11.27022"
                           zFract="0.87466223"/>
                     <atom elementType="Cu"
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                           x3="5.19785"
                           xFract="0.40339613"
                           y3="7.60604"
                           yFract="0.59029158"
                           z3="5.08423"
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                           xFract="0.04100976"
                           y3="5.29563"
                           yFract="0.41098466"
                           z3="7.58354"
                           zFract="0.58854539"/>
                     <atom elementType="Cu"
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                           x3="1.23542"
                           xFract="0.0958788"
                           y3="9.41323"
                           yFract="0.73054446"
                           z3="11.76941"
                           zFract="0.9134035"/>
                     <atom elementType="Cu"
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                           xFract="0.12060868"
                           y3="7.34056"
                           yFract="0.56968813"
                           z3="1.13801"
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                           x3="3.15917"
                           xFract="0.24517771"
                           y3="11.48982"
                           yFract="0.89170501"
                           z3="7.46253"
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                           xFract="0.45721435"
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                           xFract="0.58828074"
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                           xFract="0.58971495"
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                           yFract="0.54039567"
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                           xFract="0.57845399"
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                           xFract="0.41318486"
                           y3="5.37014"
                           yFract="0.41676725"
                           z3="3.21086"
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                           y3="2.66652"
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                           zFract="0.92000253"/>
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                           xFract="0.40043071"
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                           z3="9.32334"
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                           xFract="0.45960236"
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                           xFract="0.71996412"
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                           yFract="0.06232642"
                           z3="7.52561"
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                           xFract="0.90444207"
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                           xFract="0.74374407"
                           y3="2.97232"
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                           xFract="0.90683629"
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                           zFract="0.93001322"/>
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                           z3="9.98339"
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                     <bond atomRefs2="a81 a146" order="S"/>
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                     <bond atomRefs2="a85 a131" order="S"/>
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                     <bond atomRefs2="a86 a95" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
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                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
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                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a126" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
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                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
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                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.04937"
                           xFract="0.08143979"
                           y3="1.41729"
                           yFract="0.10999342"
                           z3="3.59554"
                           zFract="0.27904362"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.08247"
                           xFract="0.78248301"
                           y3="3.36848"
                           yFract="0.26142189"
                           z3="0.76615"
                           zFract="0.05945957"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.8975"
                           xFract="0.92334434"
                           y3="1.22335"
                           yFract="0.09494207"
                           z3="1.1357"
                           zFract="0.08813971"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.82265"
                           xFract="0.76231883"
                           y3="1.04917"
                           yFract="0.08142426"
                           z3="3.17524"
                           zFract="0.24642487"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17864"
                           xFract="0.5571218"
                           y3="11.99565"
                           yFract="0.9309616"
                           z3="11.95481"
                           zFract="0.92779207"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.30194"
                           xFract="0.41147437"
                           y3="12.00251"
                           yFract="0.93149399"
                           z3="9.2693"
                           zFract="0.7193743"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.44431"
                           xFract="0.57773999"
                           y3="9.75937"
                           yFract="0.75740778"
                           z3="9.80235"
                           zFract="0.76074339"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.30463"
                           xFract="0.41168314"
                           y3="10.04756"
                           yFract="0.77977371"
                           z3="11.96111"
                           zFract="0.92828101"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.54583"
                           xFract="0.58561878"
                           y3="11.34676"
                           yFract="0.88060237"
                           z3="7.44448"
                           zFract="0.57775318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.67952"
                           xFract="0.4407777"
                           y3="11.76609"
                           yFract="0.91314584"
                           z3="5.62341"
                           zFract="0.4364231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.81929"
                           xFract="0.60684154"
                           y3="9.18529"
                           yFract="0.71285443"
                           z3="5.00574"
                           zFract="0.3884868"/>
                     <atom elementType="Cu"
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                           x3="5.07966"
                           xFract="0.3942236"
                           y3="9.83961"
                           yFract="0.76363507"
                           z3="7.14046"
                           zFract="0.55415872"/>
                     <atom elementType="Cu"
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                           x3="7.85177"
                           xFract="0.60936225"
                           y3="11.72713"
                           yFract="0.91012222"
                           z3="2.95716"
                           zFract="0.22950006"/>
                     <atom elementType="Cu"
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                           x3="5.30783"
                           xFract="0.41193148"
                           y3="11.94056"
                           yFract="0.92668616"
                           z3="1.32851"
                           zFract="0.10310336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.81939"
                           xFract="0.91728236"
                           y3="3.68602"
                           yFract="0.28606562"
                           z3="3.01981"
                           zFract="0.23436222"/>
                     <atom elementType="Cu"
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                           x3="7.6240"
                           xFract="0.59168542"
                           y3="9.51941"
                           yFract="0.7387849"
                           z3="0.92898"
                           zFract="0.07209653"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.56573"
                           xFract="0.58716319"
                           y3="7.50221"
                           yFract="0.58223351"
                           z3="11.52999"
                           zFract="0.89482253"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.49893"
                           xFract="0.42676242"
                           y3="7.92875"
                           yFract="0.61533654"
                           z3="9.21113"
                           zFract="0.71485983"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.70991"
                           xFract="0.59835275"
                           y3="5.40549"
                           yFract="0.41951071"
                           z3="9.27338"
                           zFract="0.71969094"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.88626"
                           xFract="0.45682243"
                           y3="5.38846"
                           yFract="0.41818904"
                           z3="11.3408"
                           zFract="0.88013982"/>
                     <atom elementType="Cu"
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                           x3="7.58076"
                           xFract="0.58832964"
                           y3="7.57998"
                           yFract="0.5882691"
                           z3="7.11138"
                           zFract="0.55190187"/>
                     <atom elementType="Cu"
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                           x3="7.47263"
                           xFract="0.57993786"
                           y3="5.20935"
                           yFract="0.40428862"
                           z3="5.23517"
                           zFract="0.40629247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4265"
                           xFract="0.42114126"
                           y3="5.58462"
                           yFract="0.43341267"
                           z3="7.37492"
                           zFract="0.57235475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.59341"
                           xFract="0.58931138"
                           y3="6.96579"
                           yFract="0.54060288"
                           z3="2.8809"
                           zFract="0.22358165"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.69168"
                           xFract="0.44172142"
                           y3="7.55542"
                           yFract="0.58636304"
                           z3="0.88012"
                           zFract="0.06830459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.45028"
                           xFract="0.57820331"
                           y3="5.19602"
                           yFract="0.4032541"
                           z3="0.47426"
                           zFract="0.0368065"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3267"
                           xFract="0.41339595"
                           y3="5.37382"
                           yFract="0.41705285"
                           z3="3.20809"
                           zFract="0.2489743"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.47036"
                           xFract="0.57976169"
                           y3="2.66798"
                           yFract="0.2070573"
                           z3="11.84965"
                           zFract="0.91963079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.15799"
                           xFract="0.40030266"
                           y3="3.07707"
                           yFract="0.23880607"
                           z3="9.3231"
                           zFract="0.72354962"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.91827"
                           xFract="0.45930667"
                           y3="9.11796"
                           yFract="0.70762906"
                           z3="3.09223"
                           zFract="0.23998261"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.27739"
                           xFract="0.72000215"
                           y3="0.80512"
                           yFract="0.06248397"
                           z3="7.52592"
                           zFract="0.5840736"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.65048"
                           xFract="0.90417355"
                           y3="0.89425"
                           yFract="0.06940119"
                           z3="5.55546"
                           zFract="0.43114962"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.58636"
                           xFract="0.74398078"
                           y3="2.97486"
                           yFract="0.23087373"
                           z3="5.11535"
                           zFract="0.39699344"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.6879"
                           xFract="0.90707765"
                           y3="12.00543"
                           yFract="0.9317206"
                           z3="11.98806"
                           zFract="0.93037255"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.79325"
                           xFract="0.76003715"
                           y3="11.80699"
                           yFract="0.91632002"
                           z3="9.73878"
                           zFract="0.75580983"/>
                     <atom elementType="Cu"
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                           x3="11.66042"
                           xFract="0.90494498"
                           y3="9.43185"
                           yFract="0.73198952"
                           z3="9.98255"
                           zFract="0.7747284"/>
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                           xFract="0.75528442"
                           y3="9.45621"
                           yFract="0.73388006"
                           z3="11.82456"
                           zFract="0.9176836"/>
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                           xFract="0.90735161"
                           y3="11.76897"
                           yFract="0.91336935"
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                           xFract="0.75258288"
                           y3="11.5874"
                           yFract="0.89927802"
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                           xFract="0.92636175"
                           y3="11.79438"
                           yFract="0.91534138"
                           z3="3.24726"
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                           xFract="0.75349322"
                           y3="11.68326"
                           yFract="0.90671755"
                           z3="1.08713"
                           zFract="0.08437027"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.04066"
                           xFract="0.93445474"
                           y3="9.52938"
                           yFract="0.73955866"
                           z3="1.41647"
                           zFract="0.10992978"/>
                     <atom elementType="Cu"
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                           x3="9.95236"
                           xFract="0.7723854"
                           y3="9.42144"
                           yFract="0.73118162"
                           z3="3.00768"
                           zFract="0.23342083"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.1168"
                           xFract="0.94036384"
                           y3="7.41225"
                           yFract="0.57525187"
                           z3="11.80728"
                           zFract="0.91634253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.66225"
                           xFract="0.74987047"
                           y3="7.71892"
                           yFract="0.599052"
                           z3="9.70401"
                           zFract="0.75311139"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48507"
                           xFract="0.89133637"
                           y3="5.24397"
                           yFract="0.40697542"
                           z3="9.80887"
                           zFract="0.76124939"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.76022"
                           xFract="0.75747375"
                           y3="5.22023"
                           yFract="0.405133"
                           z3="11.45093"
                           zFract="0.88868682"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.72947"
                           xFract="0.91030383"
                           y3="7.28052"
                           yFract="0.56502853"
                           z3="7.70467"
                           zFract="0.59794608"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.60528"
                           xFract="0.74544912"
                           y3="7.19637"
                           yFract="0.5584978"
                           z3="5.32353"
                           zFract="0.41314993"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.56564"
                           xFract="0.89758927"
                           y3="5.54962"
                           yFract="0.43069638"
                           z3="5.38325"
                           zFract="0.4177847"/>
                     <atom elementType="Cu"
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                           z3="1.1376"
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                           xFract="0.76244223"
                           y3="1.0489"
                           yFract="0.08140331"
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                     <atom elementType="Cu"
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                           yFract="0.93038497"
                           z3="11.95656"
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                     <atom elementType="Cu"
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                           xFract="0.41156517"
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                           yFract="0.93111293"
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                           xFract="0.57738222"
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                           yFract="0.75730922"
                           z3="9.8041"
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                     <atom elementType="Cu"
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                           xFract="0.41193459"
                           y3="10.04266"
                           yFract="0.77939343"
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                           zFract="0.92810018"/>
                     <atom elementType="Cu"
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                           xFract="0.58587955"
                           y3="11.34564"
                           yFract="0.88051545"
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                           zFract="0.57756615"/>
                     <atom elementType="Cu"
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                           xFract="0.44074433"
                           y3="11.76716"
                           yFract="0.91322888"
                           z3="5.6232"
                           zFract="0.4364068"/>
                     <atom elementType="Cu"
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                           xFract="0.60685163"
                           y3="9.18659"
                           yFract="0.71295532"
                           z3="5.00842"
                           zFract="0.38869479"/>
                     <atom elementType="Cu"
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                           xFract="0.39408701"
                           y3="9.8411"
                           yFract="0.76375071"
                           z3="7.14076"
                           zFract="0.554182"/>
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                           xFract="0.60922411"
                           y3="11.73383"
                           yFract="0.9106422"
                           z3="2.9607"
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                     <atom elementType="Cu"
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                           xFract="0.41156284"
                           y3="11.94626"
                           yFract="0.92712852"
                           z3="1.3260"
                           zFract="0.10290856"/>
                     <atom elementType="Cu"
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                           xFract="0.9175245"
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                           yFract="0.28592049"
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                     <atom elementType="Cu"
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                           xFract="0.59178243"
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                           yFract="0.73872592"
                           z3="0.92553"
                           zFract="0.07182878"/>
                     <atom elementType="Cu"
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                           xFract="0.58686129"
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                           yFract="0.58217841"
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                           zFract="0.89486133"/>
                     <atom elementType="Cu"
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                           y3="7.9274"
                           yFract="0.61523177"
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                           xFract="0.59837215"
                           y3="5.40108"
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                     <atom elementType="Cu"
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                           xFract="0.45641809"
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                           xFract="0.58837853"
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                           yFract="0.58847399"
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                           xFract="0.57997821"
                           y3="5.2110"
                           yFract="0.40441667"
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                           xFract="0.58890937"
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                           xFract="0.44171598"
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                           xFract="0.57796273"
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                           xFract="0.57984628"
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                           yFract="0.20717139"
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                           xFract="0.40018314"
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                           zFract="0.58410387"/>
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                           xFract="0.90391434"
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                           y3="1.4285"
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                           zFract="0.91772628"/>
                     <atom elementType="Cu"
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                           xFract="0.90738731"
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                           yFract="0.91346171"
                           z3="7.69444"
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                     <atom elementType="Cu"
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                           xFract="0.75252467"
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                           yFract="0.89839794"
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                           zFract="0.39255425"/>
                     <atom elementType="Cu"
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                           xFract="0.89929509"
                           y3="9.5829"
                           yFract="0.74371225"
                           z3="5.20876"
                           zFract="0.40424283"/>
                     <atom elementType="Cu"
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                           yFract="0.75288555"
                           z3="7.45482"
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                     <atom elementType="Cu"
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                           xFract="0.92572769"
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                           yFract="0.9151978"
                           z3="3.2421"
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                           xFract="0.75414824"
                           y3="11.68742"
                           yFract="0.9070404"
                           z3="1.08699"
                           zFract="0.08435941"/>
                     <atom elementType="Cu"
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                           xFract="0.93392701"
                           y3="9.52207"
                           yFract="0.73899134"
                           z3="1.41842"
                           zFract="0.11008112"/>
                     <atom elementType="Cu"
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                           xFract="0.77226045"
                           y3="9.4246"
                           yFract="0.73142686"
                           z3="3.01076"
                           zFract="0.23365986"/>
                     <atom elementType="Cu"
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                           xFract="0.94024122"
                           y3="7.41834"
                           yFract="0.5757245"
                           z3="11.81931"
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                     <atom elementType="Cu"
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                           xFract="0.75059999"
                           y3="7.72243"
                           yFract="0.5993244"
                           z3="9.70517"
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                     <atom elementType="Cu"
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                           xFract="0.89137207"
                           y3="5.24624"
                           yFract="0.40715159"
                           z3="9.8071"
                           zFract="0.76111203"/>
                     <atom elementType="Cu"
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                           xFract="0.75852612"
                           y3="5.21961"
                           yFract="0.40508488"
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                           zFract="0.88903994"/>
                     <atom elementType="Cu"
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                           xFract="0.91025416"
                           y3="7.26795"
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                     <atom elementType="Cu"
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                           xFract="0.74636956"
                           y3="7.2036"
                           yFract="0.5590589"
                           z3="5.32943"
                           zFract="0.41360782"/>
                     <atom elementType="Cu"
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                           xFract="0.89722606"
                           y3="5.54364"
                           yFract="0.43023229"
                           z3="5.38169"
                           zFract="0.41766363"/>
                     <atom elementType="Cu"
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                           xFract="0.7380872"
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                     <atom elementType="Cu"
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                           xFract="0.93147459"
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                           xFract="0.76195485"
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                           xFract="0.97322706"
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                           z3="1.21153"
                           zFract="0.09402474"/>
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                           xFract="0.75355065"
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                           z3="3.2952"
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                           xFract="0.91721872"
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                           zFract="0.94246935"/>
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                           xFract="0.89345352"
                           y3="2.91898"
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               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="1.0445"
                           xFract="0.08106183"
                           y3="1.43399"
                           yFract="0.11128948"
                           z3="3.5983"
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                     <atom elementType="Cu"
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                           x3="10.0712"
                           xFract="0.78160837"
                           y3="3.36397"
                           yFract="0.26107188"
                           z3="0.7601"
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                     <atom elementType="Cu"
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                           x3="11.90236"
                           xFract="0.92372152"
                           y3="1.20533"
                           yFract="0.09354357"
                           z3="1.14156"
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                     <atom elementType="Cu"
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                           x3="9.82743"
                           xFract="0.7626898"
                           y3="1.04858"
                           yFract="0.08137848"
                           z3="3.18655"
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                     <atom elementType="Cu"
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                           xFract="0.55817417"
                           y3="11.9731"
                           yFract="0.92921153"
                           z3="11.95963"
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                     <atom elementType="Cu"
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                           xFract="0.41174212"
                           y3="11.98765"
                           yFract="0.93034073"
                           z3="9.27306"
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                     <atom elementType="Cu"
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                           x3="7.43096"
                           xFract="0.57670392"
                           y3="9.75508"
                           yFract="0.75707484"
                           z3="9.80705"
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                     <atom elementType="Cu"
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                           xFract="0.41245999"
                           y3="10.03306"
                           yFract="0.77864839"
                           z3="11.95375"
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                     <atom elementType="Cu"
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                           x3="7.55598"
                           xFract="0.58640651"
                           y3="11.34374"
                           yFract="0.88036799"
                           z3="7.43744"
                           zFract="0.57720682"/>
                     <atom elementType="Cu"
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                           xFract="0.44069078"
                           y3="11.76907"
                           yFract="0.91337711"
                           z3="5.62276"
                           zFract="0.43637265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.81936"
                           xFract="0.60684697"
                           y3="9.18959"
                           yFract="0.71318814"
                           z3="5.01402"
                           zFract="0.3891294"/>
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                           x3="5.07495"
                           xFract="0.39385807"
                           y3="9.84403"
                           yFract="0.7639781"
                           z3="7.14135"
                           zFract="0.55422779"/>
                     <atom elementType="Cu"
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                           xFract="0.6089292"
                           y3="11.74714"
                           yFract="0.91167517"
                           z3="2.96791"
                           zFract="0.23033435"/>
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                           xFract="0.41082944"
                           y3="11.95756"
                           yFract="0.9280055"
                           z3="1.32089"
                           zFract="0.10251198"/>
                     <atom elementType="Cu"
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                           x3="11.82866"
                           xFract="0.91800179"
                           y3="3.68009"
                           yFract="0.2856054"
                           z3="3.02491"
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                     <atom elementType="Cu"
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                           y3="9.51722"
                           yFract="0.73861494"
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                           zFract="0.07130415"/>
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                           yFract="0.58205423"
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                           y3="7.92447"
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                           z3="9.19847"
                           zFract="0.71387731"/>
                     <atom elementType="Cu"
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                           y3="5.39237"
                           yFract="0.41849249"
                           z3="9.28572"
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                           y3="5.38814"
                           yFract="0.4181642"
                           z3="11.35046"
                           zFract="0.88088952"/>
                     <atom elementType="Cu"
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                           y3="7.58793"
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                           z3="7.11635"
                           zFract="0.55228758"/>
                     <atom elementType="Cu"
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                           y3="5.21443"
                           yFract="0.40468287"
                           z3="5.23937"
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                           y3="5.58622"
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                           xFract="0.58811234"
                           y3="6.97459"
                           yFract="0.54128584"
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                           xFract="0.44168339"
                           y3="7.55986"
                           yFract="0.58670763"
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                           zFract="0.06802908"/>
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                           xFract="0.57750949"
                           y3="5.20354"
                           yFract="0.40383772"
                           z3="0.48373"
                           zFract="0.03754145"/>
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                           xFract="0.41404087"
                           y3="5.38501"
                           yFract="0.41792129"
                           z3="3.19935"
                           zFract="0.24829601"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.47335"
                           xFract="0.57999373"
                           y3="2.67245"
                           yFract="0.20740421"
                           z3="11.83482"
                           zFract="0.91847986"/>
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                           xFract="0.39996662"
                           y3="3.07457"
                           yFract="0.23861205"
                           z3="9.32328"
                           zFract="0.72356359"/>
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                           id="a30"
                           x3="5.90679"
                           xFract="0.45841573"
                           y3="9.11901"
                           yFract="0.70771055"
                           z3="3.10056"
                           zFract="0.24062909"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.27866"
                           xFract="0.72010071"
                           y3="0.81065"
                           yFract="0.06291314"
                           z3="7.52735"
                           zFract="0.58418458"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.64081"
                           xFract="0.90342308"
                           y3="0.9078"
                           yFract="0.07045278"
                           z3="5.54825"
                           zFract="0.43059006"/>
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                           id="a33"
                           x3="9.59516"
                           xFract="0.74466373"
                           y3="2.98306"
                           yFract="0.23151011"
                           z3="5.1003"
                           zFract="0.39582544"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.6979"
                           xFract="0.90785373"
                           y3="12.01882"
                           yFract="0.93275978"
                           z3="12.00254"
                           zFract="0.93149632"/>
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                           xFract="0.75847645"
                           y3="11.80218"
                           yFract="0.91594672"
                           z3="9.75081"
                           zFract="0.75674346"/>
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                           xFract="0.90616032"
                           y3="9.42428"
                           yFract="0.73140203"
                           z3="9.97912"
                           zFract="0.7744622"/>
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                           yFract="0.73408417"
                           z3="11.82545"
                           zFract="0.91775267"/>
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                           xFract="0.90741214"
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                           yFract="0.91351215"
                           z3="7.69456"
                           zFract="0.59716146"/>
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                           y3="11.57048"
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                           zFract="0.2514306"/>
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                           y3="9.5184"
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                           z3="1.41922"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="9.77339"
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                           xFract="0.89325872"
                           y3="2.91617"
                           yFract="0.2263189"
                           z3="7.71937"
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                     <atom elementType="Cu"
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                           xFract="0.56305961"
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                           z3="7.5605"
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                           xFract="0.09564753"
                           y3="9.39853"
                           yFract="0.72940362"
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                           xFract="0.11984036"
                           y3="7.33419"
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                           z3="1.11984"
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                           xFract="0.24506362"
                           y3="11.50688"
                           yFract="0.893029"
                           z3="7.45923"
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                           xFract="0.0642123"
                           y3="1.41329"
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                           xFract="0.58852055"
                           y3="7.59059"
                           yFract="0.58909253"
                           z3="7.11818"
                           zFract="0.55242961"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47483"
                           xFract="0.58010859"
                           y3="5.21621"
                           yFract="0.40482101"
                           z3="5.24069"
                           zFract="0.40672086"/>
                     <atom elementType="Cu"
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                           x3="5.41493"
                           xFract="0.42024333"
                           y3="5.58677"
                           yFract="0.43357953"
                           z3="7.38259"
                           zFract="0.57295001"/>
                     <atom elementType="Cu"
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                           xFract="0.58771964"
                           y3="6.97781"
                           yFract="0.54153573"
                           z3="2.89765"
                           zFract="0.22488159"/>
                     <atom elementType="Cu"
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                           x3="5.69088"
                           xFract="0.44165933"
                           y3="7.56144"
                           yFract="0.58683025"
                           z3="0.87542"
                           zFract="0.06793983"/>
                     <atom elementType="Cu"
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                           xFract="0.5772984"
                           y3="5.20584"
                           yFract="0.40401622"
                           z3="0.48685"
                           zFract="0.03778358"/>
                     <atom elementType="Cu"
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                           xFract="0.41425663"
                           y3="5.38877"
                           yFract="0.4182131"
                           z3="3.19634"
                           zFract="0.2480624"/>
                     <atom elementType="Cu"
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                           xFract="0.58005582"
                           y3="2.67397"
                           yFract="0.20752217"
                           z3="11.82971"
                           zFract="0.91808328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.15239"
                           xFract="0.39986805"
                           y3="3.07367"
                           yFract="0.2385422"
                           z3="9.3236"
                           zFract="0.72358843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.90299"
                           xFract="0.45812082"
                           y3="9.11952"
                           yFract="0.70775013"
                           z3="3.10327"
                           zFract="0.2408394"/>
                     <atom elementType="Cu"
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                           x3="9.27901"
                           xFract="0.72012788"
                           y3="0.81232"
                           yFract="0.06304275"
                           z3="7.52798"
                           zFract="0.58423347"/>
                     <atom elementType="Cu"
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                           xFract="0.90319181"
                           y3="0.91221"
                           yFract="0.07079504"
                           z3="5.54568"
                           zFract="0.43039061"/>
                     <atom elementType="Cu"
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                           xFract="0.74488181"
                           y3="2.98598"
                           yFract="0.23173673"
                           z3="5.09526"
                           zFract="0.39543429"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.90812692"
                           y3="12.02335"
                           yFract="0.93311134"
                           z3="12.00752"
                           zFract="0.93188281"/>
                     <atom elementType="Cu"
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                           xFract="0.75794095"
                           y3="11.80061"
                           yFract="0.91582488"
                           z3="9.7547"
                           zFract="0.75704535"/>
                     <atom elementType="Cu"
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                           xFract="0.90658562"
                           y3="9.42167"
                           yFract="0.73119947"
                           z3="9.97774"
                           zFract="0.7743551"/>
                     <atom elementType="Cu"
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                           xFract="0.75438882"
                           y3="9.45974"
                           yFract="0.73415402"
                           z3="11.82583"
                           zFract="0.91778216"/>
                     <atom elementType="Cu"
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                           xFract="0.90744008"
                           y3="11.7715"
                           yFract="0.9135657"
                           z3="7.69468"
                           zFract="0.59717077"/>
                     <atom elementType="Cu"
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                           xFract="0.7524719"
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                           yFract="0.89753494"
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                           zFract="0.39295704"/>
                     <atom elementType="Cu"
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                           xFract="0.89940375"
                           y3="9.57645"
                           yFract="0.74321168"
                           z3="5.20859"
                           zFract="0.40422964"/>
                     <atom elementType="Cu"
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                           xFract="0.74427957"
                           y3="9.69811"
                           yFract="0.7526535"
                           z3="7.44461"
                           zFract="0.57776327"/>
                     <atom elementType="Cu"
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                           xFract="0.92513166"
                           y3="11.79119"
                           yFract="0.91509381"
                           z3="3.23753"
                           zFract="0.25125909"/>
                     <atom elementType="Cu"
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                           xFract="0.7547109"
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                           yFract="0.90743698"
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                     <atom elementType="Cu"
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                           xFract="0.93341634"
                           y3="9.51473"
                           yFract="0.7384217"
                           z3="1.41991"
                           zFract="0.11019675"/>
                     <atom elementType="Cu"
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                           xFract="0.77208971"
                           y3="9.42727"
                           yFract="0.73163408"
                           z3="3.01424"
                           zFract="0.23392994"/>
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                           xFract="0.94012713"
                           y3="7.42459"
                           yFract="0.57620956"
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                           zFract="0.91823927"/>
                     <atom elementType="Cu"
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                           xFract="0.75131088"
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                           yFract="0.59959215"
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                           zFract="0.75327669"/>
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                           xFract="0.89143027"
                           y3="5.24868"
                           yFract="0.40734095"
                           z3="9.80512"
                           zFract="0.76095836"/>
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                           xFract="0.75952028"
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                           yFract="0.40500417"
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                           yFract="0.56311083"
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                           xFract="0.89686984"
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                           xFract="0.73797312"
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                           xFract="0.93146062"
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                           zFract="0.24827039"/>
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                           zFract="0.08749168"/>
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                           xFract="0.97300975"
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                           xFract="0.75406597"
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                           xFract="0.93768946"
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                           xFract="0.91691528"
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                           xFract="0.40604878"
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                           xFract="0.09559165"
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                           xFract="0.08188526"
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                     <bond atomRefs2="a67 a140" order="S"/>
                     <bond atomRefs2="a68 a109" order="S"/>
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a126" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a104" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.04135"
                           xFract="0.08081737"
                           y3="1.44472"
                           yFract="0.11212221"
                           z3="3.59982"
                           zFract="0.27937579"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.0632"
                           xFract="0.7809875"
                           y3="3.36078"
                           yFract="0.26082431"
                           z3="0.75612"
                           zFract="0.05868116"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.90541"
                           xFract="0.92395823"
                           y3="1.1936"
                           yFract="0.09263323"
                           z3="1.1457"
                           zFract="0.08891579"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.83059"
                           xFract="0.76293504"
                           y3="1.04848"
                           yFract="0.08137071"
                           z3="3.19403"
                           zFract="0.24788313"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20078"
                           xFract="0.55884005"
                           y3="11.95761"
                           yFract="0.92800938"
                           z3="11.96207"
                           zFract="0.92835551"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.30757"
                           xFract="0.4119113"
                           y3="11.97756"
                           yFract="0.92955766"
                           z3="9.27583"
                           zFract="0.71988108"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.42292"
                           xFract="0.57607995"
                           y3="9.75137"
                           yFract="0.75678692"
                           z3="9.8092"
                           zFract="0.761275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.32181"
                           xFract="0.41301645"
                           y3="10.02374"
                           yFract="0.77792508"
                           z3="11.94822"
                           zFract="0.92728064"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.56274"
                           xFract="0.58693114"
                           y3="11.34217"
                           yFract="0.88024615"
                           z3="7.43292"
                           zFract="0.57685603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.67793"
                           xFract="0.4406543"
                           y3="11.77068"
                           yFract="0.91350206"
                           z3="5.62227"
                           zFract="0.43633463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.81891"
                           xFract="0.60681205"
                           y3="9.19309"
                           yFract="0.71345977"
                           z3="5.0199"
                           zFract="0.38958573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.07275"
                           xFract="0.39368733"
                           y3="9.8469"
                           yFract="0.76420083"
                           z3="7.1419"
                           zFract="0.55427047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.84209"
                           xFract="0.60861101"
                           y3="11.76033"
                           yFract="0.91269882"
                           z3="2.97529"
                           zFract="0.2309071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.28429"
                           xFract="0.41010458"
                           y3="11.96866"
                           yFract="0.92886695"
                           z3="1.31571"
                           zFract="0.10210997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.8347"
                           xFract="0.91847055"
                           y3="3.67558"
                           yFract="0.28525539"
                           z3="3.02833"
                           zFract="0.23502344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.6300"
                           xFract="0.59215107"
                           y3="9.51594"
                           yFract="0.7385156"
                           z3="0.91227"
                           zFract="0.07079969"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.54589"
                           xFract="0.58562344"
                           y3="7.49812"
                           yFract="0.58191609"
                           z3="11.53179"
                           zFract="0.89496223"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.52858"
                           xFract="0.42906351"
                           y3="7.92129"
                           yFract="0.61475758"
                           z3="9.19025"
                           zFract="0.71323937"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.71007"
                           xFract="0.59836516"
                           y3="5.38378"
                           yFract="0.41782583"
                           z3="9.29423"
                           zFract="0.72130907"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.85863"
                           xFract="0.45467812"
                           y3="5.38765"
                           yFract="0.41812617"
                           z3="11.35724"
                           zFract="0.8814157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.58382"
                           xFract="0.58856712"
                           y3="7.59325"
                           yFract="0.58929897"
                           z3="7.12011"
                           zFract="0.55257939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47542"
                           xFract="0.58015438"
                           y3="5.21804"
                           yFract="0.40496304"
                           z3="5.24197"
                           zFract="0.4068202"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41207"
                           xFract="0.42002137"
                           y3="5.58733"
                           yFract="0.43362299"
                           z3="7.38429"
                           zFract="0.57308194"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.5679"
                           xFract="0.5873316"
                           y3="6.98119"
                           yFract="0.54179805"
                           z3="2.9019"
                           zFract="0.22521143"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.69051"
                           xFract="0.44163061"
                           y3="7.56303"
                           yFract="0.58695364"
                           z3="0.87431"
                           zFract="0.06785368"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.43603"
                           xFract="0.57709739"
                           y3="5.20803"
                           yFract="0.40418618"
                           z3="0.48994"
                           zFract="0.03802339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34055"
                           xFract="0.41447082"
                           y3="5.39252"
                           yFract="0.41850413"
                           z3="3.19329"
                           zFract="0.2478257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.47485"
                           xFract="0.58011015"
                           y3="2.67552"
                           yFract="0.20764247"
                           z3="11.82452"
                           zFract="0.91768049"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.15121"
                           xFract="0.39977648"
                           y3="3.07274"
                           yFract="0.23847002"
                           z3="9.32402"
                           zFract="0.72362102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.8992"
                           xFract="0.45782668"
                           y3="9.12014"
                           yFract="0.70779825"
                           z3="3.10593"
                           zFract="0.24104584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.27935"
                           xFract="0.72015426"
                           y3="0.81391"
                           yFract="0.06316614"
                           z3="7.52868"
                           zFract="0.5842878"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.63497"
                           xFract="0.90296985"
                           y3="0.91656"
                           yFract="0.07113263"
                           z3="5.54303"
                           zFract="0.43018495"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.60073"
                           xFract="0.74509601"
                           y3="2.98898"
                           yFract="0.23196955"
                           z3="5.09022"
                           zFract="0.39504315"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.70502"
                           xFract="0.90840631"
                           y3="12.02789"
                           yFract="0.93346369"
                           z3="12.01257"
                           zFract="0.93227473"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.75923"
                           xFract="0.75739692"
                           y3="11.79905"
                           yFract="0.91570381"
                           z3="9.7585"
                           zFract="0.75734026"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.68714"
                           xFract="0.90701867"
                           y3="9.41905"
                           yFract="0.73099614"
                           z3="9.97626"
                           zFract="0.77424024"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71756"
                           xFract="0.75416298"
                           y3="9.46066"
                           yFract="0.73422542"
                           z3="11.82624"
                           zFract="0.91781398"/>
                     <atom elementType="Cu"
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                           x3="11.69296"
                           xFract="0.90747035"
                           y3="11.7722"
                           yFract="0.91362003"
                           z3="7.69478"
                           zFract="0.59717853"/>
                     <atom elementType="Cu"
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                           xFract="0.75244861"
                           y3="11.55946"
                           yFract="0.89710965"
                           z3="5.06603"
                           zFract="0.3931658"/>
                     <atom elementType="Cu"
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                           xFract="0.89945885"
                           y3="9.57335"
                           yFract="0.74297109"
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                           zFract="0.40423274"/>
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                           xFract="0.74444487"
                           y3="9.69663"
                           yFract="0.75253864"
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                     <atom elementType="Cu"
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                           xFract="0.92484994"
                           y3="11.79071"
                           yFract="0.91505656"
                           z3="3.23547"
                           zFract="0.25109922"/>
                     <atom elementType="Cu"
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                           xFract="0.75495691"
                           y3="11.69545"
                           yFract="0.90766359"
                           z3="1.08499"
                           zFract="0.08420419"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.02407"
                           xFract="0.93316722"
                           y3="9.51104"
                           yFract="0.73813532"
                           z3="1.42048"
                           zFract="0.11024099"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.94725"
                           xFract="0.77198882"
                           y3="9.42845"
                           yFract="0.73172566"
                           z3="3.01612"
                           zFract="0.23407584"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.11303"
                           xFract="0.94007125"
                           y3="7.42776"
                           yFract="0.57645557"
                           z3="11.83803"
                           zFract="0.91872898"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.68529"
                           xFract="0.75165856"
                           y3="7.7276"
                           yFract="0.59972564"
                           z3="9.70656"
                           zFract="0.75330929"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.48678"
                           xFract="0.89146908"
                           y3="5.24996"
                           yFract="0.40744029"
                           z3="9.80404"
                           zFract="0.76087454"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.79266"
                           xFract="0.75999136"
                           y3="5.21784"
                           yFract="0.40494751"
                           z3="11.46361"
                           zFract="0.88967089"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.7280"
                           xFract="0.91018974"
                           y3="7.24995"
                           yFract="0.56265605"
                           z3="7.68553"
                           zFract="0.59646066"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.6345"
                           xFract="0.74771684"
                           y3="7.21507"
                           yFract="0.55994907"
                           z3="5.33801"
                           zFract="0.4142737"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.55412"
                           xFract="0.89669522"
                           y3="5.53465"
                           yFract="0.42953459"
                           z3="5.37986"
                           zFract="0.41752161"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.50809"
                           xFract="0.73790638"
                           y3="5.03331"
                           yFract="0.39062646"
                           z3="7.59115"
                           zFract="0.58913599"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.00194"
                           xFract="0.93144975"
                           y3="7.53954"
                           yFract="0.58513063"
                           z3="3.19997"
                           zFract="0.24834412"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.81134"
                           xFract="0.76144108"
                           y3="7.26208"
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                           z3="1.13142"
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                           xFract="0.57578892"
                           y3="9.74923"
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                           xFract="0.41330592"
                           y3="10.0192"
                           yFract="0.77757274"
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                           zFract="0.92705014"/>
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                           xFract="0.58719035"
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                           z3="7.43064"
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                           yFract="0.91355561"
                           z3="5.6220"
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                           yFract="0.71360801"
                           z3="5.02291"
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                           xFract="0.39362292"
                           y3="9.84831"
                           yFract="0.76431026"
                           z3="7.14216"
                           zFract="0.55429065"/>
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                           xFract="0.60844337"
                           y3="11.76687"
                           yFract="0.91320638"
                           z3="2.97904"
                           zFract="0.23119813"/>
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                           xFract="0.40974836"
                           y3="11.97411"
                           yFract="0.92928991"
                           z3="1.3131"
                           zFract="0.10190741"/>
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                           xFract="0.91870104"
                           y3="3.67316"
                           yFract="0.28506758"
                           z3="3.03006"
                           zFract="0.2351577"/>
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                           xFract="0.59223721"
                           y3="9.51537"
                           yFract="0.73847137"
                           z3="0.90913"
                           zFract="0.070556"/>
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                           xFract="0.58531145"
                           y3="7.49718"
                           yFract="0.58184314"
                           z3="11.5320"
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                           xFract="0.42951286"
                           y3="7.91962"
                           yFract="0.61462798"
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                           xFract="0.59834421"
                           y3="5.37952"
                           yFract="0.41749522"
                           z3="9.29858"
                           zFract="0.72164667"/>
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                           xFract="0.45421402"
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                           yFract="0.41810056"
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                     <atom elementType="Cu"
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                           xFract="0.58861213"
                           y3="7.59592"
                           yFract="0.58950618"
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                           zFract="0.55273616"/>
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                           xFract="0.58020172"
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                           yFract="0.40510816"
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                           xFract="0.41980174"
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                           xFract="0.58694976"
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                           yFract="0.54207201"
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                           zFract="0.22554437"/>
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                           xFract="0.44159879"
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                           yFract="0.58707626"
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                           xFract="0.57690803"
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                           xFract="0.58015671"
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                           xFract="0.39968878"
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                           xFract="0.45753643"
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                           yFract="0.70785413"
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                           zFract="0.58434523"/>
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                           xFract="0.90275875"
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                           y3="2.99206"
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                           xFract="0.9086919"
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                           yFract="0.93381603"
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                           xFract="0.75684435"
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                           zFract="0.91784813"/>
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                           xFract="0.90750217"
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                           xFract="0.92457832"
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               <molecule id="calculation.position.259">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.03822"
                           xFract="0.08057445"
                           y3="1.45504"
                           yFract="0.11292313"
                           z3="3.60112"
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                     <atom elementType="Cu"
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                           y3="10.01472"
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                           yFract="0.88013827"
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                           y3="11.77199"
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                           y3="9.19701"
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                           yFract="0.76441814"
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                           y3="11.77338"
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                           yFract="0.92970667"
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                           y3="3.67064"
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                           yFract="0.23832878"
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                           y3="0.81688"
                           yFract="0.06339664"
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                           zFract="0.58440654"/>
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                           xFract="0.90255775"
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                           xFract="0.74551354"
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                           yFract="0.23245305"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           x3="1.03665"
                           xFract="0.08045261"
                           y3="1.46003"
                           yFract="0.1133104"
                           z3="3.60172"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           y3="1.17644"
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                           z3="1.15226"
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                     <atom elementType="Cu"
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                           xFract="0.76329282"
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                           yFract="0.08138236"
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                           y3="11.93373"
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                           xFract="0.41214801"
                           y3="11.96228"
                           yFract="0.92837181"
                           z3="9.28032"
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                     <atom elementType="Cu"
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                           y3="9.74441"
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                     <atom elementType="Cu"
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                           y3="10.01033"
                           yFract="0.77688435"
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                           y3="11.34009"
                           yFract="0.88008472"
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                     <atom elementType="Cu"
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                           y3="11.77254"
                           yFract="0.91364642"
                           z3="5.62141"
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                           xFract="0.60671193"
                           y3="9.19911"
                           yFract="0.71392698"
                           z3="5.02905"
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                           xFract="0.39353677"
                           y3="9.85105"
                           yFract="0.76452291"
                           z3="7.14269"
                           zFract="0.55433179"/>
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                           xFract="0.60809181"
                           y3="11.77984"
                           yFract="0.91421296"
                           z3="2.98666"
                           zFract="0.2317895"/>
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                           xFract="0.40905066"
                           y3="11.98477"
                           yFract="0.93011722"
                           z3="1.30792"
                           zFract="0.1015054"/>
                     <atom elementType="Cu"
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                           xFract="0.91915505"
                           y3="3.66801"
                           yFract="0.2846679"
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                     <atom elementType="Cu"
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                           yFract="0.41684021"
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                           y3="5.38652"
                           yFract="0.41803848"
                           z3="11.36789"
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                     <atom elementType="Cu"
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                           y3="5.58915"
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                           y3="5.21392"
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                           xFract="0.41509712"
                           y3="5.40365"
                           yFract="0.41936791"
                           z3="3.18415"
                           zFract="0.24711636"/>
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                           xFract="0.58022734"
                           y3="2.68029"
                           yFract="0.20801266"
                           z3="11.80851"
                           zFract="0.91643798"/>
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                           xFract="0.3995258"
                           y3="3.07005"
                           yFract="0.23826126"
                           z3="9.32577"
                           zFract="0.72375684"/>
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                           xFract="0.45696911"
                           y3="9.12267"
                           yFract="0.7079946"
                           z3="3.11348"
                           zFract="0.24163178"/>
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                           xFract="0.72022877"
                           y3="0.81828"
                           yFract="0.06350529"
                           z3="7.53104"
                           zFract="0.58447096"/>
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                           x3="11.62721"
                           xFract="0.90236761"
                           y3="0.92922"
                           yFract="0.07211515"
                           z3="5.53457"
                           zFract="0.42952838"/>
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                           id="a33"
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                           xFract="0.74571687"
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                           yFract="0.23270295"
                           z3="5.0752"
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                           xFract="0.90927552"
                           y3="12.04146"
                           yFract="0.93451683"
                           z3="12.02795"
                           zFract="0.93346834"/>
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                           xFract="0.75571049"
                           y3="11.7946"
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                           z3="9.76935"
                           zFract="0.75818231"/>
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                           y3="9.41134"
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                           y3="9.4636"
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                           yFract="0.91378068"
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                           zFract="0.59718397"/>
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                           y3="2.89797"
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                           yFract="0.40556528"
                           z3="5.24672"
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                           yFract="0.54297071"
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                           xFract="0.44149635"
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                           xFract="0.41529735"
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                           yFract="0.23819762"
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                           xFract="0.45669438"
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                           yFract="0.70807919"
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                           xFract="0.7459171"
                           y3="3.0017"
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                           xFract="0.90957276"
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                           yFract="0.93486296"
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                           yFract="0.73020764"
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                           xFract="0.9075984"
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                           yFract="0.91382957"
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                           xFract="0.9238325"
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                           xFract="0.93222583"
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                     <bond atomRefs2="a72 a118" order="S"/>
                     <bond atomRefs2="a73 a144" order="S"/>
                     <bond atomRefs2="a73 a158" order="S"/>
                     <bond atomRefs2="a74 a107" order="S"/>
                     <bond atomRefs2="a74 a144" order="S"/>
                     <bond atomRefs2="a75 a142" order="S"/>
                     <bond atomRefs2="a75 a119" order="S"/>
                     <bond atomRefs2="a76 a154" order="S"/>
                     <bond atomRefs2="a76 a142" order="S"/>
                     <bond atomRefs2="a77 a115" order="S"/>
                     <bond atomRefs2="a78 a135" order="S"/>
                     <bond atomRefs2="a78 a115" order="S"/>
                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.03344"
                           xFract="0.08020349"
                           y3="1.46959"
                           yFract="0.11405233"
                           z3="3.60284"
                           zFract="0.27961016"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.04226"
                           xFract="0.77936238"
                           y3="3.35162"
                           yFract="0.26011342"
                           z3="0.74724"
                           zFract="0.057992"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.91244"
                           xFract="0.92450381"
                           y3="1.16526"
                           yFract="0.09043381"
                           z3="1.1568"
                           zFract="0.08977724"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.83813"
                           xFract="0.76352021"
                           y3="1.04885"
                           yFract="0.08139943"
                           z3="3.21281"
                           zFract="0.24934061"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22053"
                           xFract="0.56037281"
                           y3="11.91747"
                           yFract="0.92489418"
                           z3="11.96532"
                           zFract="0.92860774"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.31243"
                           xFract="0.41228848"
                           y3="11.95207"
                           yFract="0.92757943"
                           z3="9.28351"
                           zFract="0.72047711"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.40613"
                           xFract="0.57477691"
                           y3="9.73887"
                           yFract="0.75581681"
                           z3="9.81092"
                           zFract="0.76140849"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.34138"
                           xFract="0.41453524"
                           y3="10.00178"
                           yFract="0.7762208"
                           z3="11.93214"
                           zFract="0.92603269"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.5788"
                           xFract="0.58817753"
                           y3="11.33865"
                           yFract="0.87997296"
                           z3="7.42095"
                           zFract="0.57592706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.6776"
                           xFract="0.44062869"
                           y3="11.77349"
                           yFract="0.91372014"
                           z3="5.62071"
                           zFract="0.43621356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.81645"
                           xFract="0.60662113"
                           y3="9.20353"
                           yFract="0.71427"
                           z3="5.03524"
                           zFract="0.39077625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.07037"
                           xFract="0.39350262"
                           y3="9.85366"
                           yFract="0.76472547"
                           z3="7.14323"
                           zFract="0.55437369"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.83058"
                           xFract="0.60771774"
                           y3="11.7926"
                           yFract="0.91520324"
                           z3="2.9944"
                           zFract="0.23239019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.2621"
                           xFract="0.40838246"
                           y3="11.99501"
                           yFract="0.93091193"
                           z3="1.30284"
                           zFract="0.10111115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.84926"
                           xFract="0.91960052"
                           y3="3.66246"
                           yFract="0.28423717"
                           z3="3.03714"
                           zFract="0.23570717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.63508"
                           xFract="0.59254532"
                           y3="9.51373"
                           yFract="0.73834409"
                           z3="0.89743"
                           zFract="0.06964799"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.52601"
                           xFract="0.58408059"
                           y3="7.49328"
                           yFract="0.58154047"
                           z3="11.53284"
                           zFract="0.89504371"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.55684"
                           xFract="0.43125672"
                           y3="7.91243"
                           yFract="0.61406997"
                           z3="9.17043"
                           zFract="0.71170117"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.70779"
                           xFract="0.59818822"
                           y3="5.36272"
                           yFract="0.4161914"
                           z3="9.31645"
                           zFract="0.72303353"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.82734"
                           xFract="0.45224975"
                           y3="5.38557"
                           yFract="0.41796475"
                           z3="11.37525"
                           zFract="0.88281343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.58667"
                           xFract="0.5887883"
                           y3="7.60662"
                           yFract="0.59033659"
                           z3="7.13114"
                           zFract="0.55343541"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.47853"
                           xFract="0.58039575"
                           y3="5.22786"
                           yFract="0.40572515"
                           z3="5.24782"
                           zFract="0.40727421"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39824"
                           xFract="0.41894805"
                           y3="5.5905"
                           yFract="0.43386901"
                           z3="7.39128"
                           zFract="0.57362442"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.54432"
                           xFract="0.58550159"
                           y3="7.0005"
                           yFract="0.54329667"
                           z3="2.92381"
                           zFract="0.22691182"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.68834"
                           xFract="0.4414622"
                           y3="7.57044"
                           yFract="0.58752872"
                           z3="0.86976"
                           zFract="0.06750057"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.42527"
                           xFract="0.57626233"
                           y3="5.21722"
                           yFract="0.4048994"
                           z3="0.50489"
                           zFract="0.03918364"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3537"
                           xFract="0.41549137"
                           y3="5.41087"
                           yFract="0.41992824"
                           z3="3.17822"
                           zFract="0.24665614"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.47689"
                           xFract="0.58026847"
                           y3="2.6836"
                           yFract="0.20826954"
                           z3="11.79749"
                           zFract="0.91558274"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.1460"
                           xFract="0.39937214"
                           y3="3.06848"
                           yFract="0.23813941"
                           z3="9.32716"
                           zFract="0.72386471"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.88117"
                           xFract="0.45642741"
                           y3="9.12501"
                           yFract="0.7081762"
                           z3="3.11804"
                           zFract="0.24198568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.28099"
                           xFract="0.72028154"
                           y3="0.82094"
                           yFract="0.06371173"
                           z3="7.53275"
                           zFract="0.58460367"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.62273"
                           xFract="0.90201992"
                           y3="0.93731"
                           yFract="0.072743"
                           z3="5.52852"
                           zFract="0.42905885"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.61386"
                           xFract="0.746115"
                           y3="3.00501"
                           yFract="0.23321362"
                           z3="5.06537"
                           zFract="0.39311458"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.72391"
                           xFract="0.90987233"
                           y3="12.05034"
                           yFract="0.93520599"
                           z3="12.03827"
                           zFract="0.93426926"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.72239"
                           xFract="0.75453783"
                           y3="11.79186"
                           yFract="0.91514581"
                           z3="9.7760"
                           zFract="0.75869841"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.71595"
                           xFract="0.90925456"
                           y3="9.40652"
                           yFract="0.73002371"
                           z3="9.96799"
                           zFract="0.77359842"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.70311"
                           xFract="0.75304154"
                           y3="9.46576"
                           yFract="0.73462122"
                           z3="11.82861"
                           zFract="0.91799791"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.69497"
                           xFract="0.90762634"
                           y3="11.77547"
                           yFract="0.91387381"
                           z3="7.69459"
                           zFract="0.59716379"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.6944"
                           xFract="0.75236557"
                           y3="11.53271"
                           yFract="0.89503362"
                           z3="5.08049"
                           zFract="0.39428802"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.59382"
                           xFract="0.89977627"
                           y3="9.55891"
                           yFract="0.74185043"
                           z3="5.20971"
                           zFract="0.40431656"/>
                     <atom elementType="Cu"
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                           x3="9.60284"
                           xFract="0.74525976"
                           y3="9.68866"
                           yFract="0.7519201"
                           z3="7.41497"
                           zFract="0.57546296"/>
                     <atom elementType="Cu"
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                           x3="11.90089"
                           xFract="0.92360744"
                           y3="11.79037"
                           yFract="0.91503017"
                           z3="3.22758"
                           zFract="0.25048689"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.73934"
                           xFract="0.75585329"
                           y3="11.7133"
                           yFract="0.9090489"
                           z3="1.07742"
                           zFract="0.0836167"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="12.00911"
                           xFract="0.9320062"
                           y3="9.49255"
                           yFract="0.73670034"
                           z3="1.4214"
                           zFract="0.11031239"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.93893"
                           xFract="0.77134312"
                           y3="9.43305"
                           yFract="0.73208265"
                           z3="3.02665"
                           zFract="0.23489306"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.10937"
                           xFract="0.93978721"
                           y3="7.44389"
                           yFract="0.57770739"
                           z3="11.8704"
                           zFract="0.92124116"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.70663"
                           xFract="0.75331472"
                           y3="7.73593"
                           yFract="0.60037211"
                           z3="9.70801"
                           zFract="0.75342182"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.49055"
                           xFract="0.89176166"
                           y3="5.25677"
                           yFract="0.4079688"
                           z3="9.79768"
                           zFract="0.76038096"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.81938"
                           xFract="0.76206505"
                           y3="5.21172"
                           yFract="0.40447255"
                           z3="11.48122"
                           zFract="0.89103758"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.72822"
                           xFract="0.91020682"
                           y3="7.22355"
                           yFract="0.56060719"
                           z3="7.67006"
                           zFract="0.59526006"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.66163"
                           xFract="0.74982235"
                           y3="7.23632"
                           yFract="0.56159825"
                           z3="5.35073"
                           zFract="0.41526088"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.54356"
                           xFract="0.89587567"
                           y3="5.51955"
                           yFract="0.4283627"
                           z3="5.37781"
                           zFract="0.41736251"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.5026"
                           xFract="0.73748031"
                           y3="5.05706"
                           yFract="0.39246966"
                           z3="7.57724"
                           zFract="0.58805646"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.00086"
                           xFract="0.93136593"
                           y3="7.54491"
                           yFract="0.58554738"
                           z3="3.20435"
                           zFract="0.24868405"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.7986"
                           xFract="0.76045235"
                           y3="7.2572"
                           yFract="0.56321871"
                           z3="1.14936"
                           zFract="0.08919984"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.52495"
                           xFract="0.97203965"
                           y3="5.55264"
                           yFract="0.43093076"
                           z3="1.18979"
                           zFract="0.09233754"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.73456"
                           xFract="0.75548232"
                           y3="5.61589"
                           yFract="0.43583948"
                           z3="3.31364"
                           zFract="0.25716585"/>
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                           zFract="0.5757214"/>
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                           xFract="0.44063102"
                           y3="11.7739"
                           yFract="0.91375196"
                           z3="5.62031"
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                           xFract="0.60656913"
                           y3="9.20585"
                           yFract="0.71445006"
                           z3="5.03834"
                           zFract="0.39101683"/>
                     <atom elementType="Cu"
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                           xFract="0.39350495"
                           y3="9.8549"
                           yFract="0.7648217"
                           z3="7.14352"
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                     <atom elementType="Cu"
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                           xFract="0.60752216"
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                           yFract="0.91569139"
                           z3="2.99831"
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                           xFract="0.40806271"
                           y3="11.99994"
                           yFract="0.93129453"
                           z3="1.30037"
                           zFract="0.10091946"/>
                     <atom elementType="Cu"
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                           xFract="0.91981938"
                           y3="3.65955"
                           yFract="0.28401133"
                           z3="3.03895"
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                           xFract="0.59261206"
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                           yFract="0.73832701"
                           z3="0.89475"
                           zFract="0.06944"/>
                     <atom elementType="Cu"
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                           xFract="0.58378335"
                           y3="7.49232"
                           yFract="0.58146596"
                           z3="11.53314"
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                           xFract="0.43167658"
                           y3="7.91052"
                           yFract="0.61392174"
                           z3="9.16659"
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                           xFract="0.59813311"
                           y3="5.35858"
                           yFract="0.4158701"
                           z3="9.32103"
                           zFract="0.72338898"/>
                     <atom elementType="Cu"
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                           xFract="0.45173599"
                           y3="5.38505"
                           yFract="0.41792439"
                           z3="11.37898"
                           zFract="0.88310291"/>
                     <atom elementType="Cu"
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                           xFract="0.58883099"
                           y3="7.6093"
                           yFract="0.59054458"
                           z3="7.13364"
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                           xFract="0.58044464"
                           y3="5.22996"
                           yFract="0.40588813"
                           z3="5.2489"
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                     <atom elementType="Cu"
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                           xFract="0.41874316"
                           y3="5.59122"
                           yFract="0.43392489"
                           z3="7.39237"
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                     <atom elementType="Cu"
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                           xFract="0.585164"
                           y3="7.00487"
                           yFract="0.54363581"
                           z3="2.92834"
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                     <atom elementType="Cu"
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                           xFract="0.44143038"
                           y3="7.5717"
                           yFract="0.58762651"
                           z3="0.86911"
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                           xFract="0.57613117"
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                           xFract="0.41567763"
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                           yFract="0.42020142"
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                           xFract="0.58027856"
                           y3="2.6853"
                           yFract="0.20840148"
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                           xFract="0.39929686"
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                           yFract="0.23808741"
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                           xFract="0.45617052"
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                           z3="3.12013"
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                     <atom elementType="Cu"
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                           y3="0.82223"
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                           xFract="0.90186315"
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                           xFract="0.74631058"
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                           yFract="0.23347438"
                           z3="5.06055"
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                           xFract="0.91017267"
                           y3="12.05469"
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                           z3="12.04341"
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                           xFract="0.75393636"
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                           yFract="0.91504569"
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                           xFract="0.75282269"
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                           yFract="0.91391261"
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                           yFract="0.89462773"
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               <molecule id="calculation.position.264">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="1.03009"
                           xFract="0.0799435"
                           y3="1.47853"
                           yFract="0.11474615"
                           z3="3.60393"
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                     <atom elementType="Cu"
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                           xFract="0.9247087"
                           y3="1.15428"
                           yFract="0.08958167"
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                     <atom elementType="Cu"
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                           yFract="0.9267917"
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                           y3="9.73269"
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                           y3="9.99357"
                           yFract="0.77558364"
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                           y3="11.3370"
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                           y3="11.77428"
                           yFract="0.91378145"
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                           y3="9.20821"
                           yFract="0.71463321"
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                           yFract="0.76491483"
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                           y3="11.80511"
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                           yFract="0.93166473"
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                           y3="3.65655"
                           yFract="0.2837785"
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                           y3="9.51337"
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                           y3="7.4914"
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                           y3="5.38452"
                           yFract="0.41788326"
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                           yFract="0.20853651"
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                           yFract="0.70840437"
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                           xFract="0.72034596"
                           y3="0.8235"
                           yFract="0.06391041"
                           z3="7.53446"
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                           xFract="0.90171802"
                           y3="0.94509"
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                           xFract="0.7465046"
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                           yFract="0.23373669"
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                           xFract="0.93158867"
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                           yFract="0.73612216"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           x3="1.02833"
                           xFract="0.07980691"
                           y3="1.48273"
                           yFract="0.1150721"
                           z3="3.6045"
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                     <atom elementType="Cu"
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                           y3="3.34505"
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                     <atom elementType="Cu"
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                           y3="1.14886"
                           yFract="0.08916103"
                           z3="1.16374"
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                     <atom elementType="Cu"
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                           y3="1.04927"
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                           z3="3.22426"
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                     <atom elementType="Cu"
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                           y3="11.8928"
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                           z3="11.96558"
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                     <atom elementType="Cu"
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                           y3="11.93689"
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                           z3="9.28851"
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                           xFract="0.57416768"
                           y3="9.72939"
                           yFract="0.75508109"
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                     <atom elementType="Cu"
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                           y3="9.98958"
                           yFract="0.77527398"
                           z3="11.92107"
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                     <atom elementType="Cu"
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                           x3="7.58729"
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                           y3="11.33605"
                           yFract="0.87977118"
                           z3="7.41263"
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                     <atom elementType="Cu"
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                           y3="11.77464"
                           yFract="0.91380939"
                           z3="5.6194"
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                     <atom elementType="Cu"
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                           xFract="0.6064566"
                           y3="9.21062"
                           yFract="0.71482025"
                           z3="5.04447"
                           zFract="0.39149257"/>
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                           xFract="0.3935422"
                           y3="9.85724"
                           yFract="0.7650033"
                           z3="7.14416"
                           zFract="0.55444587"/>
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                           y3="11.81125"
                           yFract="0.91665063"
                           z3="3.00617"
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                           xFract="0.40745892"
                           y3="12.00931"
                           yFract="0.93202172"
                           z3="1.29563"
                           zFract="0.1005516"/>
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                           xFract="0.9202501"
                           y3="3.65347"
                           yFract="0.28353947"
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                     <atom elementType="Cu"
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                           y3="7.9066"
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                     <atom elementType="Cu"
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                           y3="5.38399"
                           yFract="0.41784213"
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                           y3="7.61466"
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                           y3="5.59277"
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                           y3="5.22121"
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                           xFract="0.41602609"
                           y3="5.42119"
                           yFract="0.42072916"
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                           zFract="0.24601122"/>
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                           xFract="0.58027933"
                           y3="2.68881"
                           yFract="0.20867388"
                           z3="11.78054"
                           zFract="0.91426728"/>
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                           xFract="0.39914397"
                           y3="3.06679"
                           yFract="0.23800825"
                           z3="9.32924"
                           zFract="0.72402614"/>
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                           xFract="0.45568935"
                           y3="9.12967"
                           yFract="0.70853786"
                           z3="3.12387"
                           zFract="0.24243813"/>
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                           xFract="0.72038554"
                           y3="0.82477"
                           yFract="0.06400897"
                           z3="7.53528"
                           zFract="0.58480001"/>
                     <atom elementType="Cu"
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                           x3="11.61712"
                           xFract="0.90158454"
                           y3="0.94886"
                           yFract="0.07363938"
                           z3="5.51883"
                           zFract="0.42830683"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.74669707"
                           y3="3.01516"
                           yFract="0.23400134"
                           z3="5.05115"
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                           xFract="0.91077491"
                           y3="12.06317"
                           yFract="0.93620171"
                           z3="12.05357"
                           zFract="0.93545667"/>
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                           yFract="0.91486176"
                           z3="9.78493"
                           zFract="0.75939145"/>
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                           y3="9.40016"
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                           z3="7.69344"
                           zFract="0.59707454"/>
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                           y3="11.54248"
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                           xFract="0.4181479"
                           y3="5.59359"
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                           yFract="0.54473242"
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                           y3="5.22227"
                           yFract="0.40529132"
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                           xFract="0.41618519"
                           y3="5.42445"
                           yFract="0.42098216"
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                           xFract="0.58027002"
                           y3="2.69062"
                           yFract="0.20881435"
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                           zFract="0.91382181"/>
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                           xFract="0.39906558"
                           y3="3.06646"
                           yFract="0.23798264"
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                           zFract="0.72407581"/>
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                           xFract="0.45546894"
                           y3="9.13156"
                           yFract="0.70868454"
                           z3="3.12549"
                           zFract="0.24256386"/>
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                           xFract="0.72043055"
                           y3="0.82605"
                           yFract="0.06410831"
                           z3="7.53606"
                           zFract="0.58486055"/>
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                           xFract="0.90146269"
                           y3="0.95255"
                           yFract="0.07392575"
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                           xFract="0.74688798"
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                           yFract="0.23426598"
                           z3="5.0466"
                           zFract="0.39165787"/>
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                           xFract="0.91107448"
                           y3="12.06727"
                           yFract="0.9365199"
                           z3="12.05857"
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                           xFract="0.75207144"
                           y3="11.78712"
                           yFract="0.91477794"
                           z3="9.7876"
                           zFract="0.75959866"/>
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                           xFract="0.91104188"
                           y3="9.39833"
                           yFract="0.72938809"
                           z3="9.96129"
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                           xFract="0.75218319"
                           y3="9.47075"
                           yFract="0.73500848"
                           z3="11.83058"
                           zFract="0.9181508"/>
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                           y3="11.77684"
                           yFract="0.91398013"
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                           y3="11.51201"
                           yFract="0.89342713"
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                           xFract="0.90011697"
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                           yFract="0.74101148"
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                           xFract="0.74581078"
                           y3="9.6807"
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                           z3="7.39758"
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                           y3="11.79275"
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                           zFract="0.25023078"/>
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                           xFract="0.75622581"
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                           yFract="0.91040161"
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                           xFract="0.93120529"
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                           xFract="0.75453007"
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                           xFract="0.91041325"
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                     <bond atomRefs2="a73 a158" order="S"/>
                     <bond atomRefs2="a74 a107" order="S"/>
                     <bond atomRefs2="a74 a144" order="S"/>
                     <bond atomRefs2="a75 a142" order="S"/>
                     <bond atomRefs2="a75 a119" order="S"/>
                     <bond atomRefs2="a76 a154" order="S"/>
                     <bond atomRefs2="a76 a142" order="S"/>
                     <bond atomRefs2="a77 a115" order="S"/>
                     <bond atomRefs2="a78 a135" order="S"/>
                     <bond atomRefs2="a78 a115" order="S"/>
                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.0246"
                           xFract="0.07951743"
                           y3="1.49054"
                           yFract="0.11567822"
                           z3="3.60571"
                           zFract="0.2798329"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.0213"
                           xFract="0.77773572"
                           y3="3.34015"
                           yFract="0.25922325"
                           z3="0.74122"
                           zFract="0.0575248"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.91896"
                           xFract="0.92500982"
                           y3="1.13814"
                           yFract="0.08832907"
                           z3="1.16838"
                           zFract="0.09067595"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.84472"
                           xFract="0.76403165"
                           y3="1.04955"
                           yFract="0.08145376"
                           z3="3.23199"
                           zFract="0.25082914"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23817"
                           xFract="0.56174182"
                           y3="11.87635"
                           yFract="0.92170293"
                           z3="11.96525"
                           zFract="0.9286023"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.31595"
                           xFract="0.41256166"
                           y3="11.92695"
                           yFract="0.92562991"
                           z3="9.29195"
                           zFract="0.72113213"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.39383"
                           xFract="0.57382233"
                           y3="9.72245"
                           yFract="0.75454249"
                           z3="9.8078"
                           zFract="0.76116635"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.36285"
                           xFract="0.41620149"
                           y3="9.98184"
                           yFract="0.77467329"
                           z3="11.91318"
                           zFract="0.92456124"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.59229"
                           xFract="0.58922446"
                           y3="11.33389"
                           yFract="0.87960355"
                           z3="7.40642"
                           zFract="0.57479941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.67775"
                           xFract="0.44064033"
                           y3="11.77534"
                           yFract="0.91386372"
                           z3="5.61829"
                           zFract="0.43602574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.81276"
                           xFract="0.60633476"
                           y3="9.21556"
                           yFract="0.71520363"
                           z3="5.05048"
                           zFract="0.391959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0719"
                           xFract="0.39362136"
                           y3="9.85934"
                           yFract="0.76516628"
                           z3="7.14493"
                           zFract="0.55450563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.81726"
                           xFract="0.60668399"
                           y3="11.82326"
                           yFract="0.91758271"
                           z3="3.01405"
                           zFract="0.23391519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.24315"
                           xFract="0.40691178"
                           y3="12.01792"
                           yFract="0.93268993"
                           z3="1.29124"
                           zFract="0.1002109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.86305"
                           xFract="0.92067074"
                           y3="3.64709"
                           yFract="0.28304433"
                           z3="3.04649"
                           zFract="0.23643281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.63868"
                           xFract="0.59282471"
                           y3="9.51349"
                           yFract="0.73832546"
                           z3="0.88514"
                           zFract="0.06869418"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.50791"
                           xFract="0.58267588"
                           y3="7.4889"
                           yFract="0.58120054"
                           z3="11.53522"
                           zFract="0.89522842"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.5829"
                           xFract="0.43327919"
                           y3="7.90254"
                           yFract="0.61330243"
                           z3="9.15175"
                           zFract="0.71025145"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.70349"
                           xFract="0.5978545"
                           y3="5.34221"
                           yFract="0.41459965"
                           z3="9.33973"
                           zFract="0.72484025"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.79343"
                           xFract="0.44961806"
                           y3="5.38295"
                           yFract="0.41776142"
                           z3="11.39405"
                           zFract="0.88427246"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.58939"
                           xFract="0.5889994"
                           y3="7.62004"
                           yFract="0.59137809"
                           z3="7.14465"
                           zFract="0.5544839"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48169"
                           xFract="0.58064099"
                           y3="5.23886"
                           yFract="0.40657884"
                           z3="5.25298"
                           zFract="0.40767467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38546"
                           xFract="0.41795621"
                           y3="5.59443"
                           yFract="0.43417401"
                           z3="7.39578"
                           zFract="0.57397366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.52407"
                           xFract="0.58393003"
                           y3="7.02404"
                           yFract="0.54512356"
                           z3="2.94705"
                           zFract="0.22871544"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.68657"
                           xFract="0.44132484"
                           y3="7.57565"
                           yFract="0.58793306"
                           z3="0.86753"
                           zFract="0.0673275"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.41836"
                           xFract="0.57572606"
                           y3="5.22321"
                           yFract="0.40536427"
                           z3="0.51869"
                           zFract="0.04025463"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36457"
                           xFract="0.41633498"
                           y3="5.4276"
                           yFract="0.42122662"
                           z3="3.16497"
                           zFract="0.24562783"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.47673"
                           xFract="0.58025605"
                           y3="2.69248"
                           yFract="0.2089587"
                           z3="11.76903"
                           zFract="0.91337401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.14101"
                           xFract="0.39898487"
                           y3="3.06626"
                           yFract="0.23796712"
                           z3="9.33047"
                           zFract="0.7241216"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.86617"
                           xFract="0.45526328"
                           y3="9.13364"
                           yFract="0.70884596"
                           z3="3.12692"
                           zFract="0.24267484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.28357"
                           xFract="0.72048177"
                           y3="0.82736"
                           yFract="0.06420997"
                           z3="7.53679"
                           zFract="0.5849172"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.61413"
                           xFract="0.90135249"
                           y3="0.95616"
                           yFract="0.07420592"
                           z3="5.51198"
                           zFract="0.42777521"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.62628"
                           xFract="0.7470789"
                           y3="3.02199"
                           yFract="0.2345314"
                           z3="5.04215"
                           zFract="0.39131252"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.74323"
                           xFract="0.91137172"
                           y3="12.07126"
                           yFract="0.93682956"
                           z3="12.0635"
                           zFract="0.93622732"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.68235"
                           xFract="0.75143039"
                           y3="11.78611"
                           yFract="0.91469956"
                           z3="9.79011"
                           zFract="0.75979346"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.74459"
                           xFract="0.91147726"
                           y3="9.39667"
                           yFract="0.72925926"
                           z3="9.95972"
                           zFract="0.7729566"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.68941"
                           xFract="0.75197831"
                           y3="9.47218"
                           yFract="0.73511946"
                           z3="11.83103"
                           zFract="0.91818572"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.69581"
                           xFract="0.90769153"
                           y3="11.77687"
                           yFract="0.91398246"
                           z3="7.69201"
                           zFract="0.59696356"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.69433"
                           xFract="0.75236014"
                           y3="11.50692"
                           yFract="0.89303211"
                           z3="5.09672"
                           zFract="0.3955476"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.59954"
                           xFract="0.90022019"
                           y3="9.54542"
                           yFract="0.74080349"
                           z3="5.2114"
                           zFract="0.40444772"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.6114"
                           xFract="0.74592409"
                           y3="9.67839"
                           yFract="0.75112307"
                           z3="7.39368"
                           zFract="0.57381068"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.88875"
                           xFract="0.92266527"
                           y3="11.79371"
                           yFract="0.91528938"
                           z3="3.22388"
                           zFract="0.25019974"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.74486"
                           xFract="0.75628169"
                           y3="11.73538"
                           yFract="0.91076249"
                           z3="1.06623"
                           zFract="0.08274826"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.99651"
                           xFract="0.93102834"
                           y3="9.47381"
                           yFract="0.73524597"
                           z3="1.41858"
                           zFract="0.11009353"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.9283"
                           xFract="0.77051815"
                           y3="9.43657"
                           yFract="0.73235583"
                           z3="3.0384"
                           zFract="0.23580496"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.10501"
                           xFract="0.93944884"
                           y3="7.45998"
                           yFract="0.57895611"
                           z3="11.90308"
                           zFract="0.9237774"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.72599"
                           xFract="0.75481722"
                           y3="7.7438"
                           yFract="0.60098289"
                           z3="9.7084"
                           zFract="0.75345209"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.49639"
                           xFract="0.89221489"
                           y3="5.26433"
                           yFract="0.40855552"
                           z3="9.78977"
                           zFract="0.75976707"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.83971"
                           xFract="0.76364283"
                           y3="5.20144"
                           yFract="0.40367474"
                           z3="11.50404"
                           zFract="0.8928086"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.73195"
                           xFract="0.9104963"
                           y3="7.20324"
                           yFract="0.55903097"
                           z3="7.65981"
                           zFract="0.59446457"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.68535"
                           xFract="0.75166322"
                           y3="7.2609"
                           yFract="0.56350586"
                           z3="5.35982"
                           zFract="0.41596634"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.53466"
                           xFract="0.89518496"
                           y3="5.50432"
                           yFract="0.42718073"
                           z3="5.37656"
                           zFract="0.4172655"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.49549"
                           xFract="0.73692851"
                           y3="5.07748"
                           yFract="0.39405442"
                           z3="7.56543"
                           zFract="0.5871399"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="11.99998"
                           xFract="0.93129764"
                           y3="7.55082"
                           yFract="0.58600605"
                           z3="3.20872"
                           zFract="0.2490232"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.78267"
                           xFract="0.75921606"
                           y3="7.25588"
                           yFract="0.56311626"
                           z3="1.16212"
                           zFract="0.09019012"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.50985"
                           xFract="0.97086777"
                           y3="5.55081"
                           yFract="0.43078874"
                           z3="1.17838"
                           zFract="0.09145203"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.7488"
                           xFract="0.75658746"
                           y3="5.60909"
                           yFract="0.43531175"
                           z3="3.32544"
                           zFract="0.25808163"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="12.08949"
                           xFract="0.93824436"
                           y3="3.14398"
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                           y3="11.7757"
                           yFract="0.91389166"
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                     <atom elementType="Cu"
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                           xFract="0.60627112"
                           y3="9.21807"
                           yFract="0.71539843"
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                     <atom elementType="Cu"
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                           xFract="0.39367414"
                           y3="9.8603"
                           yFract="0.76524078"
                           z3="7.14537"
                           zFract="0.55453978"/>
                     <atom elementType="Cu"
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                           xFract="0.60645893"
                           y3="11.82911"
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                           z3="3.01798"
                           zFract="0.23422019"/>
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                           xFract="0.40666421"
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                           yFract="0.93299804"
                           z3="1.28921"
                           zFract="0.10005335"/>
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                           xFract="0.92087795"
                           y3="3.64379"
                           yFract="0.28278822"
                           z3="3.04845"
                           zFract="0.23658492"/>
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                           xFract="0.59286429"
                           y3="9.51372"
                           yFract="0.73834331"
                           z3="0.88303"
                           zFract="0.06853043"/>
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                           xFract="0.58242365"
                           y3="7.48819"
                           yFract="0.58114544"
                           z3="11.53604"
                           zFract="0.89529206"/>
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                           xFract="0.43365947"
                           y3="7.90046"
                           yFract="0.613141"
                           z3="9.14818"
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                           xFract="0.59777224"
                           y3="5.33817"
                           yFract="0.41428612"
                           z3="9.34448"
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                           xFract="0.4490779"
                           y3="5.38246"
                           yFract="0.41772339"
                           z3="11.3978"
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                     <atom elementType="Cu"
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                           xFract="0.58904208"
                           y3="7.62273"
                           yFract="0.59158686"
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                           zFract="0.55471905"/>
                     <atom elementType="Cu"
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                           xFract="0.5806891"
                           y3="5.2412"
                           yFract="0.40676044"
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                     <atom elementType="Cu"
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                           xFract="0.4177684"
                           y3="5.5953"
                           yFract="0.43424153"
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                     <atom elementType="Cu"
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                           xFract="0.58365219"
                           y3="7.02924"
                           yFract="0.54552713"
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                           zFract="0.22908874"/>
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                           xFract="0.44130466"
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                           yFract="0.58798739"
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                           xFract="0.57565543"
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                           yFract="0.40542636"
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                           yFract="0.42146333"
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                           yFract="0.23796247"
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                           xFract="0.45507469"
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                           yFract="0.70902213"
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                           xFract="0.74726904"
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                           xFract="0.91166663"
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                           xFract="0.75237023"
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                           xFract="0.92251238"
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                           xFract="0.93936967"
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                     <bond atomRefs2="a108 a154" order="S"/>
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               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.02051"
                           xFract="0.07920001"
                           y3="1.49751"
                           yFract="0.11621915"
                           z3="3.60713"
                           zFract="0.2799431"/>
                     <atom elementType="Cu"
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                           x3="10.01324"
                           xFract="0.77711019"
                           y3="3.33478"
                           yFract="0.25880649"
                           z3="0.73991"
                           zFract="0.05742313"/>
                     <atom elementType="Cu"
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                           x3="11.92154"
                           xFract="0.92521005"
                           y3="1.12757"
                           yFract="0.08750875"
                           z3="1.17298"
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                     <atom elementType="Cu"
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                           x3="9.84702"
                           xFract="0.76421015"
                           y3="1.04982"
                           yFract="0.08147471"
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                     <atom elementType="Cu"
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                           xFract="0.56226025"
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                           yFract="0.92043636"
                           z3="11.96466"
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                           y3="11.91721"
                           yFract="0.924874"
                           z3="9.29544"
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                           xFract="0.57351655"
                           y3="9.71519"
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                           z3="9.80544"
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                           xFract="0.41689375"
                           y3="9.97438"
                           yFract="0.77409434"
                           z3="11.90496"
                           zFract="0.9239233"/>
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                           xFract="0.58956749"
                           y3="11.3313"
                           yFract="0.87940254"
                           z3="7.39962"
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                     <atom elementType="Cu"
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                           xFract="0.44063568"
                           y3="11.77609"
                           yFract="0.91392192"
                           z3="5.61695"
                           zFract="0.43592175"/>
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                           xFract="0.60620593"
                           y3="9.22061"
                           yFract="0.71559555"
                           z3="5.05632"
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                           xFract="0.39373467"
                           y3="9.86118"
                           yFract="0.76530908"
                           z3="7.14587"
                           zFract="0.55457858"/>
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                           xFract="0.60622843"
                           y3="11.83486"
                           yFract="0.91848296"
                           z3="3.0219"
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                           xFract="0.40643449"
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                           yFract="0.93328752"
                           z3="1.28731"
                           zFract="0.0999059"/>
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                           x3="11.86835"
                           xFract="0.92108206"
                           y3="3.64042"
                           yFract="0.28252668"
                           z3="3.05044"
                           zFract="0.23673936"/>
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                           xFract="0.59289844"
                           y3="9.51405"
                           yFract="0.73836892"
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                           x3="7.50157"
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                           y3="7.48756"
                           yFract="0.58109655"
                           z3="11.5370"
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                           xFract="0.43403121"
                           y3="7.89834"
                           yFract="0.61297647"
                           z3="9.14466"
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                           y3="5.33415"
                           yFract="0.41397413"
                           z3="9.34927"
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                           xFract="0.4485362"
                           y3="5.38201"
                           yFract="0.41768846"
                           z3="11.4015"
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                           xFract="0.58908554"
                           y3="7.62543"
                           yFract="0.5917964"
                           z3="7.15081"
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                           y3="5.24358"
                           yFract="0.40694515"
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                           y3="5.5962"
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                           y3="7.57693"
                           yFract="0.5880324"
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                           xFract="0.58021181"
                           y3="2.69633"
                           yFract="0.2092575"
                           z3="11.7574"
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                           xFract="0.39881258"
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                           yFract="0.23796867"
                           z3="9.33146"
                           zFract="0.72419843"/>
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                           xFract="0.45490396"
                           y3="9.13837"
                           yFract="0.70921305"
                           z3="3.12915"
                           zFract="0.24284791"/>
                     <atom elementType="Cu"
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                           x3="9.28524"
                           xFract="0.72061138"
                           y3="0.83011"
                           yFract="0.0644234"
                           z3="7.53804"
                           zFract="0.58501421"/>
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                           x3="11.61173"
                           xFract="0.90116623"
                           y3="0.96313"
                           yFract="0.07474685"
                           z3="5.50485"
                           zFract="0.42722186"/>
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                           xFract="0.74745995"
                           y3="3.0288"
                           yFract="0.23505992"
                           z3="5.03362"
                           zFract="0.39065052"/>
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                           xFract="0.91195766"
                           y3="12.07889"
                           yFract="0.93742171"
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                           zFract="0.93697313"/>
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                           yFract="0.91455909"
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                           xFract="0.93070626"
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                           yFract="0.73464916"
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                           x3="9.92364"
                           xFract="0.77015649"
                           y3="9.43795"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
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                           x3="1.0183"
                           xFract="0.0790285"
                           y3="1.50064"
                           yFract="0.11646207"
                           z3="3.60795"
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                     <atom elementType="Cu"
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                           x3="10.00931"
                           xFract="0.77680519"
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                           z3="0.73952"
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                     <atom elementType="Cu"
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                           x3="11.92284"
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                           y3="1.12234"
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                           z3="1.17525"
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                     <atom elementType="Cu"
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                           yFract="0.08148402"
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                           z3="11.96431"
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                           y3="11.91243"
                           yFract="0.92450304"
                           z3="9.29719"
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                           y3="9.71147"
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                           y3="9.97074"
                           yFract="0.77381184"
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                     <atom elementType="Cu"
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                           y3="11.32985"
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                           z3="7.39601"
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                           y3="11.77652"
                           yFract="0.9139553"
                           z3="5.61618"
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                           x3="7.81025"
                           xFract="0.60613996"
                           y3="9.22317"
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                           z3="5.05917"
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                           y3="9.86198"
                           yFract="0.76537117"
                           z3="7.14642"
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                           y3="11.84049"
                           yFract="0.9189199"
                           z3="3.0258"
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                           xFract="0.40622495"
                           y3="12.02907"
                           yFract="0.93355526"
                           z3="1.28554"
                           zFract="0.09976853"/>
                     <atom elementType="Cu"
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                           xFract="0.92128462"
                           y3="3.6370"
                           yFract="0.28226126"
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                     <atom elementType="Cu"
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                           y3="5.38161"
                           yFract="0.41765742"
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                           z3="0.86743"
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                           yFract="0.40552182"
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                           zFract="0.04084601"/>
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                           y3="5.43637"
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                           z3="3.15872"
                           zFract="0.24514278"/>
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                           xFract="0.5801831"
                           y3="2.69834"
                           yFract="0.20941349"
                           z3="11.75154"
                           zFract="0.91201664"/>
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                           yFract="0.2379873"
                           z3="9.33186"
                           zFract="0.72422947"/>
                     <atom elementType="Cu"
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                           xFract="0.45475107"
                           y3="9.14103"
                           yFract="0.70941949"
                           z3="3.12992"
                           zFract="0.24290766"/>
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                           xFract="0.72069054"
                           y3="0.83158"
                           yFract="0.06453748"
                           z3="7.53854"
                           zFract="0.58505302"/>
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                           id="a32"
                           x3="11.61075"
                           xFract="0.90109017"
                           y3="0.9665"
                           yFract="0.07500839"
                           z3="5.50118"
                           zFract="0.42693704"/>
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                           xFract="0.74765165"
                           y3="3.03217"
                           yFract="0.23532146"
                           z3="5.02956"
                           zFract="0.39033543"/>
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                           xFract="0.91224481"
                           y3="12.08252"
                           yFract="0.93770343"
                           z3="12.07778"
                           zFract="0.93733556"/>
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                           xFract="0.74944983"
                           y3="11.7835"
                           yFract="0.914497"
                           z3="9.79665"
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                           yFract="0.7289628"
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                           yFract="0.91391494"
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                           zFract="0.59669969"/>
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                           y3="11.4918"
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                           zFract="0.25017878"/>
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                           xFract="0.88876909"
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                           z3="7.70724"
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                           xFract="0.11731188"
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                           yFract="0.56777587"
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                           xFract="0.58083113"
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                           yFract="0.43445418"
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                           xFract="0.58289473"
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                           yFract="0.58809681"
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                           xFract="0.57551496"
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                           yFract="0.40555441"
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                           z3="3.15699"
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                           xFract="0.58015128"
                           y3="2.7004"
                           yFract="0.20957336"
                           z3="11.74567"
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                           xFract="0.39862632"
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                           yFract="0.23801757"
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                           xFract="0.45461913"
                           y3="9.14391"
                           yFract="0.709643"
                           z3="3.13045"
                           zFract="0.2429488"/>
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                           xFract="0.72078134"
                           y3="0.83313"
                           yFract="0.06465777"
                           z3="7.53894"
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                           xFract="0.90102421"
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                           xFract="0.74784489"
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                           yFract="0.23558067"
                           z3="5.02564"
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                           xFract="0.9125273"
                           y3="12.08601"
                           yFract="0.93797428"
                           z3="12.08234"
                           zFract="0.93768946"/>
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                           xFract="0.74877153"
                           y3="11.78277"
                           yFract="0.91444035"
                           z3="9.7985"
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                           xFract="0.91314119"
                           y3="9.39199"
                           yFract="0.72889606"
                           z3="9.95418"
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                           xFract="0.75120533"
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                           yFract="0.73563168"
                           z3="11.83257"
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                           xFract="0.9075953"
                           y3="11.77535"
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                           xFract="0.75242533"
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                           yFract="0.89147063"
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                           xFract="0.90072464"
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                           z3="7.38012"
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                           xFract="0.92211891"
                           y3="11.79899"
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                           y3="11.75469"
                           yFract="0.91226111"
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                           xFract="0.76978242"
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                           yFract="0.73257702"
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                           xFract="0.93910814"
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                           yFract="0.57992311"
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                           xFract="0.89268365"
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                           xFract="0.89474647"
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                     <bond atomRefs2="a69 a131" order="S"/>
                     <bond atomRefs2="a70 a115" order="S"/>
                     <bond atomRefs2="a71 a78" order="S"/>
                     <bond atomRefs2="a71 a117" order="S"/>
                     <bond atomRefs2="a71 a154" order="S"/>
                     <bond atomRefs2="a72 a144" order="S"/>
                     <bond atomRefs2="a73 a158" order="S"/>
                     <bond atomRefs2="a73 a144" order="S"/>
                     <bond atomRefs2="a74 a107" order="S"/>
                     <bond atomRefs2="a74 a144" order="S"/>
                     <bond atomRefs2="a75 a142" order="S"/>
                     <bond atomRefs2="a75 a119" order="S"/>
                     <bond atomRefs2="a76 a102" order="S"/>
                     <bond atomRefs2="a76 a154" order="S"/>
                     <bond atomRefs2="a76 a142" order="S"/>
                     <bond atomRefs2="a77 a115" order="S"/>
                     <bond atomRefs2="a78 a115" order="S"/>
                     <bond atomRefs2="a78 a135" order="S"/>
                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a92" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.01347"
                           xFract="0.07865365"
                           y3="1.5062"
                           yFract="0.11689357"
                           z3="3.60985"
                           zFract="0.2801542"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="10.0017"
                           xFract="0.77621459"
                           y3="3.32583"
                           yFract="0.2581119"
                           z3="0.7393"
                           zFract="0.05737579"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.92548"
                           xFract="0.92551582"
                           y3="1.11196"
                           yFract="0.08629729"
                           z3="1.17972"
                           zFract="0.09155602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.85009"
                           xFract="0.7644484"
                           y3="1.05016"
                           yFract="0.0815011"
                           z3="3.25166"
                           zFract="0.25235569"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.25474"
                           xFract="0.56302779"
                           y3="11.83601"
                           yFract="0.91857221"
                           z3="11.96358"
                           zFract="0.9284727"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.31764"
                           xFract="0.41269282"
                           y3="11.90305"
                           yFract="0.92377507"
                           z3="9.30073"
                           zFract="0.72181353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.38473"
                           xFract="0.57311609"
                           y3="9.70394"
                           yFract="0.75310596"
                           z3="9.80101"
                           zFract="0.76063939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.38528"
                           xFract="0.41794224"
                           y3="9.96359"
                           yFract="0.77325694"
                           z3="11.89217"
                           zFract="0.92293069"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.60222"
                           xFract="0.58999511"
                           y3="11.32664"
                           yFract="0.87904089"
                           z3="7.38836"
                           zFract="0.57339781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.67723"
                           xFract="0.44059998"
                           y3="11.77753"
                           yFract="0.91403368"
                           z3="5.6144"
                           zFract="0.43572385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.80849"
                           xFract="0.60600337"
                           y3="9.22835"
                           yFract="0.71619624"
                           z3="5.06472"
                           zFract="0.39306414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.07619"
                           xFract="0.3939543"
                           y3="9.86333"
                           yFract="0.76547594"
                           z3="7.14774"
                           zFract="0.55472371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.80195"
                           xFract="0.60549581"
                           y3="11.85139"
                           yFract="0.91976583"
                           z3="3.03352"
                           zFract="0.23542623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.22972"
                           xFract="0.4058695"
                           y3="12.03513"
                           yFract="0.93402557"
                           z3="1.28246"
                           zFract="0.0995295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.87608"
                           xFract="0.92168198"
                           y3="3.62997"
                           yFract="0.28171568"
                           z3="3.05664"
                           zFract="0.23722053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64048"
                           xFract="0.5929644"
                           y3="9.51562"
                           yFract="0.73849077"
                           z3="0.87575"
                           zFract="0.06796544"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.49327"
                           xFract="0.58153969"
                           y3="7.48619"
                           yFract="0.58099022"
                           z3="11.54085"
                           zFract="0.89566536"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.60632"
                           xFract="0.43509677"
                           y3="7.89181"
                           yFract="0.61246969"
                           z3="9.13444"
                           zFract="0.70890805"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.69769"
                           xFract="0.59740437"
                           y3="5.32219"
                           yFract="0.41304594"
                           z3="9.36381"
                           zFract="0.72670906"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.75852"
                           xFract="0.44690875"
                           y3="5.38101"
                           yFract="0.41761086"
                           z3="11.41227"
                           zFract="0.88568649"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.59225"
                           xFract="0.58922136"
                           y3="7.63361"
                           yFract="0.59243124"
                           z3="7.16096"
                           zFract="0.55574969"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48473"
                           xFract="0.58087692"
                           y3="5.25099"
                           yFract="0.40752023"
                           z3="5.25778"
                           zFract="0.40804719"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37373"
                           xFract="0.41704587"
                           y3="5.59898"
                           yFract="0.43452713"
                           z3="7.39823"
                           zFract="0.5741638"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.5078"
                           xFract="0.58266734"
                           y3="7.05152"
                           yFract="0.54725624"
                           z3="2.9716"
                           zFract="0.23062072"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.68566"
                           xFract="0.44125421"
                           y3="7.57801"
                           yFract="0.58811622"
                           z3="0.86785"
                           zFract="0.06735233"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.41533"
                           xFract="0.5754909"
                           y3="5.22597"
                           yFract="0.40557847"
                           z3="0.5311"
                           zFract="0.04121775"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37187"
                           xFract="0.41690152"
                           y3="5.44157"
                           yFract="0.42231081"
                           z3="3.15545"
                           zFract="0.244889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.47491"
                           xFract="0.5801148"
                           y3="2.70252"
                           yFract="0.20973789"
                           z3="11.73979"
                           zFract="0.91110474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.1351"
                           xFract="0.39852621"
                           y3="3.06745"
                           yFract="0.23805948"
                           z3="9.33242"
                           zFract="0.72427293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.85642"
                           xFract="0.4545066"
                           y3="9.1470"
                           yFract="0.70988281"
                           z3="3.13074"
                           zFract="0.2429713"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.28876"
                           xFract="0.72088456"
                           y3="0.83477"
                           yFract="0.06478505"
                           z3="7.53922"
                           zFract="0.58510579"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.60918"
                           xFract="0.90096833"
                           y3="0.97302"
                           yFract="0.07551439"
                           z3="5.49365"
                           zFract="0.42635265"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.63867"
                           xFract="0.74804046"
                           y3="3.03881"
                           yFract="0.23583677"
                           z3="5.02188"
                           zFract="0.3897394"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.76169"
                           xFract="0.91280437"
                           y3="12.08935"
                           yFract="0.93823349"
                           z3="12.0868"
                           zFract="0.93803559"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.63924"
                           xFract="0.7480847"
                           y3="11.7821"
                           yFract="0.91438835"
                           z3="9.8002"
                           zFract="0.76057653"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.77109"
                           xFract="0.91353388"
                           y3="9.39134"
                           yFract="0.72884561"
                           z3="9.95303"
                           zFract="0.7724374"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.67714"
                           xFract="0.75102605"
                           y3="9.48069"
                           yFract="0.73577991"
                           z3="11.83286"
                           zFract="0.91832775"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.69392"
                           xFract="0.90754485"
                           y3="11.7745"
                           yFract="0.91379853"
                           z3="7.68541"
                           zFract="0.59645134"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.69551"
                           xFract="0.75245172"
                           y3="11.48181"
                           yFract="0.89108336"
                           z3="5.11479"
                           zFract="0.39694998"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.60799"
                           xFract="0.90087598"
                           y3="9.53174"
                           yFract="0.73974181"
                           z3="5.21232"
                           zFract="0.40451912"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.61625"
                           xFract="0.74630049"
                           y3="9.66463"
                           yFract="0.75005518"
                           z3="7.37726"
                           zFract="0.57253636"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.88027"
                           xFract="0.92200715"
                           y3="11.80064"
                           yFract="0.91582721"
                           z3="3.22415"
                           zFract="0.25022069"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.74651"
                           xFract="0.75640974"
                           y3="11.75962"
                           yFract="0.91264372"
                           z3="1.05368"
                           zFract="0.08177428"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.98731"
                           xFract="0.93031434"
                           y3="9.45417"
                           yFract="0.73372174"
                           z3="1.41127"
                           zFract="0.10952622"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.91637"
                           xFract="0.76959228"
                           y3="9.44021"
                           yFract="0.73263833"
                           z3="3.05049"
                           zFract="0.23674324"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.09937"
                           xFract="0.93901112"
                           y3="7.47548"
                           yFract="0.58015904"
                           z3="11.93497"
                           zFract="0.92625233"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.74325"
                           xFract="0.75615674"
                           y3="7.75108"
                           yFract="0.60154788"
                           z3="9.70784"
                           zFract="0.75340863"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.50413"
                           xFract="0.89281558"
                           y3="5.27279"
                           yFract="0.40921209"
                           z3="9.7806"
                           zFract="0.75905541"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.85441"
                           xFract="0.76478367"
                           y3="5.1882"
                           yFract="0.40264721"
                           z3="11.53133"
                           zFract="0.89492653"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.73958"
                           xFract="0.91108845"
                           y3="7.18952"
                           yFract="0.55796618"
                           z3="7.65518"
                           zFract="0.59410525"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.70435"
                           xFract="0.75313778"
                           y3="7.28967"
                           yFract="0.56573865"
                           z3="5.3633"
                           zFract="0.41623641"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.52781"
                           xFract="0.89465334"
                           y3="5.48901"
                           yFract="0.42599255"
                           z3="5.37568"
                           zFract="0.4171972"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.48739"
                           xFract="0.73629989"
                           y3="5.09509"
                           yFract="0.3954211"
                           z3="7.55555"
                           zFract="0.58637313"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.00044"
                           xFract="0.93133334"
                           y3="7.55837"
                           yFract="0.58659199"
                           z3="3.21408"
                           zFract="0.24943918"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.76341"
                           xFract="0.75772132"
                           y3="7.25835"
                           yFract="0.56330796"
                           z3="1.16927"
                           zFract="0.09074502"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.49097"
                           xFract="0.96940252"
                           y3="5.54919"
                           yFract="0.43066301"
                           z3="1.16811"
                           zFract="0.09065499"/>
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                           yFract="0.77298221"
                           z3="11.88782"
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                           xFract="0.59011463"
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                           yFract="0.87890507"
                           z3="7.38433"
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                           xFract="0.44057747"
                           y3="11.77814"
                           yFract="0.91408102"
                           z3="5.61339"
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                           xFract="0.60593275"
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                           yFract="0.7163988"
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                           xFract="0.39403734"
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                           yFract="0.76551862"
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                           xFract="0.60523815"
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                           y3="12.03769"
                           yFract="0.93422425"
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                           xFract="0.92187832"
                           y3="3.62637"
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                           zFract="0.23738661"/>
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                           xFract="0.59297527"
                           y3="9.51634"
                           yFract="0.73854665"
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                           xFract="0.5813511"
                           y3="7.48592"
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                           xFract="0.59730348"
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                           yFract="0.41273783"
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                           yFract="0.59264543"
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                           xFract="0.58092193"
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                           xFract="0.4168697"
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                           yFract="0.43460008"
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                           xFract="0.580076"
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                           xFract="0.74823914"
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                           xFract="0.91307599"
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               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="1.00802"
                           xFract="0.07823068"
                           y3="1.51076"
                           yFract="0.11724746"
                           z3="3.61219"
                           zFract="0.2803358"/>
                     <atom elementType="Cu"
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                           x3="9.99443"
                           xFract="0.77565038"
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                           yFract="0.25759813"
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                           zFract="0.05741925"/>
                     <atom elementType="Cu"
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                           xFract="0.92572614"
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                           yFract="0.0854987"
                           z3="1.1841"
                           zFract="0.09189595"/>
                     <atom elementType="Cu"
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                           x3="9.85193"
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                           yFract="0.08151662"
                           z3="3.25965"
                           zFract="0.25297578"/>
                     <atom elementType="Cu"
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                           yFract="0.9173623"
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                           y3="11.89394"
                           yFract="0.92306806"
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                     <atom elementType="Cu"
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                           xFract="0.5728755"
                           y3="9.69638"
                           yFract="0.75251924"
                           z3="9.79758"
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                           xFract="0.41863994"
                           y3="9.95653"
                           yFract="0.77270903"
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                           xFract="0.59022406"
                           y3="11.32305"
                           yFract="0.87876228"
                           z3="7.38018"
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                           xFract="0.44054875"
                           y3="11.77883"
                           yFract="0.91413457"
                           z3="5.61229"
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                           xFract="0.60586212"
                           y3="9.23359"
                           yFract="0.71660291"
                           z3="5.07009"
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                           y3="9.86433"
                           yFract="0.76555355"
                           z3="7.14939"
                           zFract="0.55485176"/>
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                           y3="11.86178"
                           yFract="0.92057218"
                           z3="3.04111"
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                           xFract="0.40560563"
                           y3="12.03994"
                           yFract="0.93439887"
                           z3="1.28002"
                           zFract="0.09934013"/>
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                           x3="11.88111"
                           xFract="0.92207234"
                           y3="3.62271"
                           yFract="0.28115224"
                           z3="3.06098"
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                           xFract="0.59297993"
                           y3="9.51715"
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                           xFract="0.58117571"
                           y3="7.48575"
                           yFract="0.58095608"
                           z3="11.54426"
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                           xFract="0.43576576"
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                           yFract="0.61211812"
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                           yFract="0.4124305"
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                           y3="5.38076"
                           yFract="0.41759145"
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                           yFract="0.58813174"
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                           yFract="0.42267324"
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                           yFract="0.21008325"
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                           yFract="0.23817744"
                           z3="9.33268"
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                           xFract="0.45434518"
                           y3="9.15384"
                           yFract="0.71041365"
                           z3="3.13053"
                           zFract="0.242955"/>
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                           x3="9.29192"
                           xFract="0.7211298"
                           y3="0.83841"
                           yFract="0.06506755"
                           z3="7.53942"
                           zFract="0.58512131"/>
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                           x3="11.6081"
                           xFract="0.90088451"
                           y3="0.9793"
                           yFract="0.07600177"
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                           xFract="0.74844092"
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                           yFract="0.23633735"
                           z3="5.01484"
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                           xFract="0.91334141"
                           y3="12.0956"
                           yFract="0.93871854"
                           z3="12.09537"
                           zFract="0.93870069"/>
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                           yFract="0.91429755"
                           z3="9.80316"
                           zFract="0.76080625"/>
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                           yFract="0.72879827"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
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                           x3="1.00505"
                           xFract="0.07800019"
                           y3="1.51266"
                           yFract="0.11739492"
                           z3="3.61355"
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                     <atom elementType="Cu"
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                           xFract="0.7753772"
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                           yFract="0.25732573"
                           z3="0.74043"
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                           y3="1.09655"
                           yFract="0.08510134"
                           z3="1.18626"
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                     <atom elementType="Cu"
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                           xFract="0.76465872"
                           y3="1.05047"
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                           zFract="0.25328699"/>
                     <atom elementType="Cu"
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                           y3="11.81276"
                           yFract="0.91676782"
                           z3="11.96263"
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                     <atom elementType="Cu"
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                           y3="11.88948"
                           yFract="0.92272193"
                           z3="9.30607"
                           zFract="0.72222796"/>
                     <atom elementType="Cu"
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                           xFract="0.57276064"
                           y3="9.6926"
                           yFract="0.75222588"
                           z3="9.79576"
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                     <atom elementType="Cu"
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                           y3="9.9530"
                           yFract="0.77243507"
                           z3="11.87906"
                           zFract="0.92191325"/>
                     <atom elementType="Cu"
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                           xFract="0.59032339"
                           y3="11.32114"
                           yFract="0.87861404"
                           z3="7.37592"
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                     <atom elementType="Cu"
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                           x3="5.67611"
                           xFract="0.44051305"
                           y3="11.77962"
                           yFract="0.91419588"
                           z3="5.6111"
                           zFract="0.43546774"/>
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                           xFract="0.60578995"
                           y3="9.23623"
                           yFract="0.71680779"
                           z3="5.07271"
                           zFract="0.39368423"/>
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                           xFract="0.39421274"
                           y3="9.86469"
                           yFract="0.76558149"
                           z3="7.15036"
                           zFract="0.55492704"/>
                     <atom elementType="Cu"
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                           xFract="0.60469955"
                           y3="11.86679"
                           yFract="0.92096099"
                           z3="3.04484"
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                     <atom elementType="Cu"
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                           xFract="0.40551017"
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                           yFract="0.93454787"
                           z3="1.27905"
                           zFract="0.09926485"/>
                     <atom elementType="Cu"
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                           xFract="0.92226481"
                           y3="3.61901"
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                           z3="3.06321"
                           zFract="0.23773042"/>
                     <atom elementType="Cu"
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                           zFract="0.89608211"/>
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                           y3="7.88496"
                           yFract="0.61193807"
                           z3="9.12475"
                           zFract="0.70815602"/>
                     <atom elementType="Cu"
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                           y3="5.31031"
                           yFract="0.41212395"
                           z3="9.37863"
                           zFract="0.72785921"/>
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                           y3="5.38079"
                           yFract="0.41759378"
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                           y3="7.64196"
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                           z3="0.86913"
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                           y3="5.22622"
                           yFract="0.40559787"
                           z3="0.53792"
                           zFract="0.04174704"/>
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                           xFract="0.41708622"
                           y3="5.44836"
                           yFract="0.42283777"
                           z3="3.15203"
                           zFract="0.24462358"/>
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                           xFract="0.57999063"
                           y3="2.70931"
                           yFract="0.21026485"
                           z3="11.72208"
                           zFract="0.9097303"/>
                     <atom elementType="Cu"
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                           xFract="0.39820413"
                           y3="3.06995"
                           yFract="0.2382535"
                           z3="9.3327"
                           zFract="0.72429466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.85371"
                           xFract="0.45429628"
                           y3="9.1576"
                           yFract="0.71070546"
                           z3="3.13003"
                           zFract="0.2429162"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.29378"
                           xFract="0.72127415"
                           y3="0.84042"
                           yFract="0.06522354"
                           z3="7.53931"
                           zFract="0.58511278"/>
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                           id="a32"
                           x3="11.60773"
                           xFract="0.9008558"
                           y3="0.98238"
                           yFract="0.07624081"
                           z3="5.48194"
                           zFract="0.42544386"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.64648"
                           xFract="0.74864659"
                           y3="3.04839"
                           yFract="0.23658026"
                           z3="5.01157"
                           zFract="0.38893926"/>
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                           x3="11.77195"
                           xFract="0.91360063"
                           y3="12.09849"
                           yFract="0.93894283"
                           z3="12.09947"
                           zFract="0.93901889"/>
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                           xFract="0.74597453"
                           y3="11.78041"
                           yFract="0.91425719"
                           z3="9.80444"
                           zFract="0.76090559"/>
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                           y3="9.39077"
                           yFract="0.72880138"
                           z3="9.9502"
                           zFract="0.77221777"/>
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                           y3="9.48709"
                           yFract="0.7362766"
                           z3="11.83344"
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                           y3="11.77075"
                           yFract="0.9135075"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.09431422"
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                           zFract="0.91318309"/>
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                           xFract="0.24301321"
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                           xFract="0.06318477"
                           y3="1.42497"
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                           z3="5.26159"
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                           yFract="0.54914911"
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                           xFract="0.57550642"
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                           yFract="0.42299221"
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                           xFract="0.57994562"
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                           yFract="0.21045266"
                           z3="11.71616"
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                           xFract="0.39808927"
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                           yFract="0.23833964"
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                           xFract="0.45426757"
                           y3="9.16159"
                           yFract="0.71101511"
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                           xFract="0.72143325"
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                           xFract="0.90083407"
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                           xFract="0.7488569"
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                           yFract="0.23681852"
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                           xFract="0.91385285"
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                           yFract="0.91421916"
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                           xFract="0.9149999"
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                           yFract="0.72882233"
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                           yFract="0.91337944"
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                     <bond atomRefs2="a71 a117" order="S"/>
                     <bond atomRefs2="a71 a154" order="S"/>
                     <bond atomRefs2="a72 a144" order="S"/>
                     <bond atomRefs2="a73 a158" order="S"/>
                     <bond atomRefs2="a73 a144" order="S"/>
                     <bond atomRefs2="a74 a144" order="S"/>
                     <bond atomRefs2="a75 a142" order="S"/>
                     <bond atomRefs2="a75 a119" order="S"/>
                     <bond atomRefs2="a76 a102" order="S"/>
                     <bond atomRefs2="a76 a154" order="S"/>
                     <bond atomRefs2="a76 a142" order="S"/>
                     <bond atomRefs2="a77 a115" order="S"/>
                     <bond atomRefs2="a78 a115" order="S"/>
                     <bond atomRefs2="a78 a135" order="S"/>
                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.99853"
                           xFract="0.07749418"
                           y3="1.5157"
                           yFract="0.11763085"
                           z3="3.61667"
                           zFract="0.28068349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.98413"
                           xFract="0.77485102"
                           y3="3.30826"
                           yFract="0.25674832"
                           z3="0.74216"
                           zFract="0.05759775"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.93239"
                           xFract="0.9260521"
                           y3="1.08637"
                           yFract="0.08431129"
                           z3="1.19051"
                           zFract="0.09239342"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.85447"
                           xFract="0.76478833"
                           y3="1.0507"
                           yFract="0.08154301"
                           z3="3.2717"
                           zFract="0.25391096"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.27177"
                           xFract="0.56434946"
                           y3="11.79775"
                           yFract="0.91560292"
                           z3="11.96224"
                           zFract="0.9283687"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.31725"
                           xFract="0.41266255"
                           y3="11.88074"
                           yFract="0.92204363"
                           z3="9.30966"
                           zFract="0.72250657"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.37727"
                           xFract="0.57253713"
                           y3="9.68512"
                           yFract="0.75164537"
                           z3="9.79192"
                           zFract="0.75993393"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.4075"
                           xFract="0.4196667"
                           y3="9.94586"
                           yFract="0.77188095"
                           z3="11.8703"
                           zFract="0.9212334"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.60863"
                           xFract="0.59049258"
                           y3="11.31712"
                           yFract="0.87830206"
                           z3="7.36707"
                           zFract="0.57174553"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.6749"
                           xFract="0.44041915"
                           y3="11.78151"
                           yFract="0.91434256"
                           z3="5.60843"
                           zFract="0.43526053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.80383"
                           xFract="0.60564171"
                           y3="9.24158"
                           yFract="0.717223"
                           z3="5.07782"
                           zFract="0.39408081"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.08186"
                           xFract="0.39439434"
                           y3="9.8651"
                           yFract="0.7656133"
                           z3="7.15264"
                           zFract="0.55510399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.78434"
                           xFract="0.60412913"
                           y3="11.87642"
                           yFract="0.92170836"
                           z3="3.0522"
                           zFract="0.23687595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.22354"
                           xFract="0.40538988"
                           y3="12.04471"
                           yFract="0.93476906"
                           z3="1.27763"
                           zFract="0.09915465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.88849"
                           xFract="0.92264509"
                           y3="3.61143"
                           yFract="0.28027682"
                           z3="3.06784"
                           zFract="0.23808974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.64043"
                           xFract="0.59296052"
                           y3="9.52015"
                           yFract="0.73884233"
                           z3="0.86911"
                           zFract="0.06745012"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.48277"
                           xFract="0.5807248"
                           y3="7.48579"
                           yFract="0.58095918"
                           z3="11.55066"
                           zFract="0.89642669"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.62717"
                           xFract="0.43671491"
                           y3="7.88018"
                           yFract="0.61156711"
                           z3="9.11856"
                           zFract="0.70767563"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.69082"
                           xFract="0.5968712"
                           y3="5.30239"
                           yFract="0.41150929"
                           z3="9.38871"
                           zFract="0.7286415"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.72426"
                           xFract="0.44424989"
                           y3="5.38123"
                           yFract="0.41762793"
                           z3="11.4283"
                           zFract="0.88693055"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.59567"
                           xFract="0.58948678"
                           y3="7.64769"
                           yFract="0.59352396"
                           z3="7.18058"
                           zFract="0.55727236"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.48759"
                           xFract="0.58109888"
                           y3="5.26422"
                           yFract="0.40854699"
                           z3="5.26256"
                           zFract="0.40841816"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36247"
                           xFract="0.416172"
                           y3="5.60364"
                           yFract="0.43488878"
                           z3="7.39944"
                           zFract="0.57425771"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.49522"
                           xFract="0.58169103"
                           y3="7.08229"
                           yFract="0.54964425"
                           z3="2.99723"
                           zFract="0.23260982"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.68537"
                           xFract="0.44123171"
                           y3="7.57787"
                           yFract="0.58810535"
                           z3="0.87036"
                           zFract="0.06754713"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.41592"
                           xFract="0.57553669"
                           y3="5.22586"
                           yFract="0.40556993"
                           z3="0.54225"
                           zFract="0.04208308"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3750"
                           xFract="0.41714443"
                           y3="5.45221"
                           yFract="0.42313656"
                           z3="3.15076"
                           zFract="0.24452502"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.47213"
                           xFract="0.57989905"
                           y3="2.71423"
                           yFract="0.21064668"
                           z3="11.71024"
                           zFract="0.90881142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.12796"
                           xFract="0.39797208"
                           y3="3.0723"
                           yFract="0.23843588"
                           z3="9.33256"
                           zFract="0.7242838"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.85323"
                           xFract="0.45425903"
                           y3="9.16581"
                           yFract="0.71134262"
                           z3="3.12825"
                           zFract="0.24277806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.29807"
                           xFract="0.72160709"
                           y3="0.84488"
                           yFract="0.06556967"
                           z3="7.53865"
                           zFract="0.58506155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.60724"
                           xFract="0.90081777"
                           y3="0.98843"
                           yFract="0.07671034"
                           z3="5.47391"
                           zFract="0.42482066"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.65196"
                           xFract="0.74907188"
                           y3="3.05445"
                           yFract="0.23705057"
                           z3="5.00556"
                           zFract="0.38847283"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.77837"
                           xFract="0.91409887"
                           y3="12.1038"
                           yFract="0.93935493"
                           z3="12.10732"
                           zFract="0.93962811"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.59346"
                           xFract="0.7445318"
                           y3="11.77945"
                           yFract="0.91418269"
                           z3="9.80665"
                           zFract="0.7610771"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.79437"
                           xFract="0.9153406"
                           y3="9.39155"
                           yFract="0.72886191"
                           z3="9.94888"
                           zFract="0.77211532"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.66677"
                           xFract="0.75022126"
                           y3="9.49197"
                           yFract="0.73665533"
                           z3="11.83358"
                           zFract="0.91838362"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.68859"
                           xFract="0.9071312"
                           y3="11.76726"
                           yFract="0.91323664"
                           z3="7.67394"
                           zFract="0.59556118"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.69814"
                           xFract="0.75265583"
                           y3="11.45681"
                           yFract="0.88914316"
                           z3="5.13483"
                           zFract="0.39850525"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.61981"
                           xFract="0.9017933"
                           y3="9.51695"
                           yFract="0.73859399"
                           z3="5.2115"
                           zFract="0.40445548"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.61688"
                           xFract="0.74634938"
                           y3="9.64702"
                           yFract="0.74868849"
                           z3="7.3660"
                           zFract="0.57166249"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.87455"
                           xFract="0.92156323"
                           y3="11.81052"
                           yFract="0.91659398"
                           z3="3.22742"
                           zFract="0.25047447"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.74667"
                           xFract="0.75642216"
                           y3="11.78423"
                           yFract="0.91455366"
                           z3="1.04158"
                           zFract="0.08083522"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.98239"
                           xFract="0.92993251"
                           y3="9.43246"
                           yFract="0.73203686"
                           z3="1.39892"
                           zFract="0.10856776"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.90383"
                           xFract="0.76861907"
                           y3="9.44474"
                           yFract="0.73298989"
                           z3="3.06237"
                           zFract="0.23766523"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.09208"
                           xFract="0.93844536"
                           y3="7.49016"
                           yFract="0.58129833"
                           z3="11.96556"
                           zFract="0.92862636"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.75857"
                           xFract="0.7573457"
                           y3="7.75774"
                           yFract="0.60206475"
                           z3="9.70648"
                           zFract="0.75330308"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.51379"
                           xFract="0.89356528"
                           y3="5.2823"
                           yFract="0.40995014"
                           z3="9.77032"
                           zFract="0.75825759"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.86504"
                           xFract="0.76560865"
                           y3="5.17366"
                           yFract="0.40151878"
                           z3="11.56212"
                           zFract="0.89731608"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.75009"
                           xFract="0.91190411"
                           y3="7.18155"
                           yFract="0.55734764"
                           z3="7.6553"
                           zFract="0.59411456"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.7180"
                           xFract="0.75419713"
                           y3="7.32339"
                           yFract="0.5683556"
                           z3="5.35992"
                           zFract="0.4159741"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.52299"
                           xFract="0.89427927"
                           y3="5.47361"
                           yFract="0.42479738"
                           z3="5.37501"
                           zFract="0.41714521"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.47876"
                           xFract="0.73563013"
                           y3="5.11052"
                           yFract="0.3966186"
                           z3="7.54729"
                           zFract="0.58573209"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.00293"
                           xFract="0.93152658"
                           y3="7.56815"
                           yFract="0.587351"
                           z3="3.22115"
                           zFract="0.24998787"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.74188"
                           xFract="0.75605041"
                           y3="7.26381"
                           yFract="0.5637317"
                           z3="1.17181"
                           zFract="0.09094214"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.46914"
                           xFract="0.96770833"
                           y3="5.54696"
                           yFract="0.43048995"
                           z3="1.15792"
                           zFract="0.08986416"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.77911"
                           xFract="0.75893977"
                           y3="5.58952"
                           yFract="0.43379295"
                           z3="3.34425"
                           zFract="0.25954144"/>
                     <atom elementType="Cu"
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                           y3="11.78263"
                           yFract="0.91442948"
                           z3="5.60694"
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                     <atom elementType="Cu"
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                           xFract="0.60556566"
                           y3="9.24428"
                           yFract="0.71743254"
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                     <atom elementType="Cu"
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                           xFract="0.39448514"
                           y3="9.86515"
                           yFract="0.76561718"
                           z3="7.15396"
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                           xFract="0.60383111"
                           y3="11.88103"
                           yFract="0.92206614"
                           z3="3.05581"
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                           xFract="0.40536582"
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                           yFract="0.93484046"
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                           xFract="0.92283368"
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                           yFract="0.27997648"
                           z3="3.07024"
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                           xFract="0.59294345"
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                           yFract="0.73893391"
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                           xFract="0.58059908"
                           y3="7.48598"
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                           z3="11.55311"
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                           xFract="0.43701758"
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                           yFract="0.61137541"
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                     <atom elementType="Cu"
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                           xFract="0.59675712"
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                           yFract="0.41120196"
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                           y3="5.38166"
                           yFract="0.4176613"
                           z3="11.43112"
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                     <atom elementType="Cu"
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                           xFract="0.58954809"
                           y3="7.65062"
                           yFract="0.59375135"
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                           xFract="0.58114156"
                           y3="5.2670"
                           yFract="0.40876274"
                           z3="5.26355"
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                           xFract="0.41599505"
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                           yFract="0.43495863"
                           z3="7.39961"
                           zFract="0.5742709"/>
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                           xFract="0.58152417"
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                           yFract="0.55014792"
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                           zFract="0.23301571"/>
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                           xFract="0.4412286"
                           y3="7.57761"
                           yFract="0.58808517"
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                           xFract="0.57557627"
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                           yFract="0.4055451"
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                           xFract="0.41715374"
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                           yFract="0.42327083"
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                           xFract="0.57985249"
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                           xFract="0.39785179"
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                           yFract="0.23854065"
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                           xFract="0.4542699"
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                           xFract="0.74929306"
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                           xFract="0.9143379"
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                           xFract="0.74380228"
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                           xFract="0.91567121"
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                           xFract="0.75007923"
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                           zFract="0.91838207"/>
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                     <bond atomRefs2="a108 a154" order="S"/>
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               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.99122"
                           xFract="0.07692687"
                           y3="1.51773"
                           yFract="0.11778839"
                           z3="3.62037"
                           zFract="0.28097064"/>
                     <atom elementType="Cu"
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                           x3="9.97764"
                           xFract="0.77434734"
                           y3="3.30027"
                           yFract="0.25612823"
                           z3="0.74468"
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                     <atom elementType="Cu"
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                           x3="11.93531"
                           xFract="0.92627871"
                           y3="1.07623"
                           yFract="0.08352434"
                           z3="1.19468"
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                     <atom elementType="Cu"
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                           x3="9.85609"
                           xFract="0.76491405"
                           y3="1.05102"
                           yFract="0.08156784"
                           z3="3.27971"
                           zFract="0.25453261"/>
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                           xFract="0.56491522"
                           y3="11.78316"
                           yFract="0.91447062"
                           z3="11.96215"
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                           y3="11.87224"
                           yFract="0.92138396"
                           z3="9.31331"
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                           xFract="0.57231905"
                           y3="9.67776"
                           yFract="0.75107417"
                           z3="9.78788"
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                           xFract="0.42032947"
                           y3="9.9385"
                           yFract="0.77130975"
                           z3="11.86165"
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                     <atom elementType="Cu"
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                           xFract="0.59062917"
                           y3="11.31291"
                           yFract="0.87797533"
                           z3="7.35785"
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                           xFract="0.44029342"
                           y3="11.78387"
                           yFract="0.91452572"
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                           xFract="0.60548805"
                           y3="9.2470"
                           yFract="0.71764364"
                           z3="5.08278"
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                           yFract="0.76561253"
                           z3="7.15541"
                           zFract="0.55531896"/>
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                           y3="11.88552"
                           yFract="0.9224146"
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                           xFract="0.40536505"
                           y3="12.04623"
                           yFract="0.93488702"
                           z3="1.27687"
                           zFract="0.09909567"/>
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                           x3="11.89332"
                           xFract="0.92301994"
                           y3="3.60363"
                           yFract="0.27967148"
                           z3="3.07269"
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                           xFract="0.59292172"
                           y3="9.5226"
                           yFract="0.73903247"
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                           xFract="0.58048344"
                           y3="7.48624"
                           yFract="0.5809941"
                           z3="11.55572"
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                           xFract="0.43731404"
                           y3="7.8752"
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                           z3="9.11259"
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                           y3="5.29446"
                           yFract="0.41089386"
                           z3="9.39895"
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                           xFract="0.44322391"
                           y3="5.38224"
                           yFract="0.41770631"
                           z3="11.43378"
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                           xFract="0.5896125"
                           y3="7.65359"
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                           z3="7.1895"
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                           y3="5.26982"
                           yFract="0.40898159"
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                           y3="5.6054"
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                           y3="7.57728"
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                           xFract="0.57980515"
                           y3="2.71952"
                           yFract="0.21105723"
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                           yFract="0.23865473"
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                           xFract="0.45429783"
                           y3="9.17495"
                           yFract="0.71205196"
                           z3="3.12545"
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                           x3="9.30316"
                           xFract="0.72200212"
                           y3="0.84995"
                           yFract="0.06596315"
                           z3="7.53737"
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                           x3="11.60702"
                           xFract="0.9008007"
                           y3="0.99444"
                           yFract="0.07717676"
                           z3="5.46579"
                           zFract="0.42419048"/>
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                           xFract="0.74952045"
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                           yFract="0.23749682"
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                           yFract="0.93971658"
                           z3="12.11467"
                           zFract="0.94019853"/>
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                           yFract="0.91529947"
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                           xFract="0.92987198"
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                           yFract="0.73130424"
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                           zFract="0.1080765"/>
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                           x3="9.89871"
                           xFract="0.76822172"
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                           yFract="0.73315598"
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               <molecule id="calculation.position.280">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="0.98726"
                           xFract="0.07661954"
                           y3="1.51837"
                           yFract="0.11783806"
                           z3="3.62243"
                           zFract="0.28113051"/>
                     <atom elementType="Cu"
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                           x3="9.97449"
                           xFract="0.77410287"
                           y3="3.29606"
                           yFract="0.2558015"
                           z3="0.74623"
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                     <atom elementType="Cu"
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                           x3="11.93679"
                           xFract="0.92639357"
                           y3="1.07118"
                           yFract="0.08313242"
                           z3="1.19675"
                           zFract="0.09287769"/>
                     <atom elementType="Cu"
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                           x3="9.85691"
                           xFract="0.76497769"
                           y3="1.05123"
                           yFract="0.08158414"
                           z3="3.2837"
                           zFract="0.25484226"/>
                     <atom elementType="Cu"
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                           y3="11.77603"
                           yFract="0.91391727"
                           z3="11.96223"
                           zFract="0.92836793"/>
                     <atom elementType="Cu"
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                           x3="5.31604"
                           xFract="0.41256865"
                           y3="11.86807"
                           yFract="0.92106033"
                           z3="9.31515"
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                     <atom elementType="Cu"
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                           x3="7.37305"
                           xFract="0.57220963"
                           y3="9.67414"
                           yFract="0.75079323"
                           z3="9.78581"
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                     <atom elementType="Cu"
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                           xFract="0.42065155"
                           y3="9.93469"
                           yFract="0.77101406"
                           z3="11.85739"
                           zFract="0.92023148"/>
                     <atom elementType="Cu"
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                           x3="7.61113"
                           xFract="0.5906866"
                           y3="11.31075"
                           yFract="0.87780769"
                           z3="7.35313"
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                     <atom elementType="Cu"
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                           x3="5.6723"
                           xFract="0.44021737"
                           y3="11.78524"
                           yFract="0.91463204"
                           z3="5.60363"
                           zFract="0.43488801"/>
                     <atom elementType="Cu"
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                           x3="7.80083"
                           xFract="0.60540889"
                           y3="9.24974"
                           yFract="0.71785628"
                           z3="5.08522"
                           zFract="0.39465511"/>
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                           xFract="0.39466442"
                           y3="9.86493"
                           yFract="0.76560011"
                           z3="7.1570"
                           zFract="0.55544236"/>
                     <atom elementType="Cu"
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                           xFract="0.60320869"
                           y3="11.88988"
                           yFract="0.92275297"
                           z3="3.06289"
                           zFract="0.23770558"/>
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                           xFract="0.40538678"
                           y3="12.04652"
                           yFract="0.93490953"
                           z3="1.27672"
                           zFract="0.09908403"/>
                     <atom elementType="Cu"
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                           x3="11.89571"
                           xFract="0.92320543"
                           y3="3.59965"
                           yFract="0.27936259"
                           z3="3.0752"
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                     <atom elementType="Cu"
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                           y3="7.48658"
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                           y3="7.87262"
                           yFract="0.61098039"
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                           yFract="0.41058498"
                           z3="9.40414"
                           zFract="0.729839"/>
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                           xFract="0.44272101"
                           y3="5.38299"
                           yFract="0.41776452"
                           z3="11.43628"
                           zFract="0.88754986"/>
                     <atom elementType="Cu"
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                           y3="7.6566"
                           yFract="0.59421545"
                           z3="7.1942"
                           zFract="0.55832939"/>
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                           y3="5.27268"
                           yFract="0.40920355"
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                           y3="5.60623"
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                           xFract="0.58121374"
                           y3="7.10207"
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                           y3="7.5769"
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                           zFract="0.06772718"/>
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                           xFract="0.57568337"
                           y3="5.22464"
                           yFract="0.40547525"
                           z3="0.54851"
                           zFract="0.04256891"/>
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                           xFract="0.41713744"
                           y3="5.4570"
                           yFract="0.42350831"
                           z3="3.15032"
                           zFract="0.24449087"/>
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                           id="a28"
                           x3="7.47031"
                           xFract="0.57975781"
                           y3="2.72232"
                           yFract="0.21127453"
                           z3="11.69247"
                           zFract="0.90743232"/>
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                           x3="5.12325"
                           xFract="0.39760655"
                           y3="3.07668"
                           yFract="0.2387758"
                           z3="9.33197"
                           zFract="0.72423801"/>
                     <atom elementType="Cu"
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                           x3="5.85432"
                           xFract="0.45434362"
                           y3="9.17987"
                           yFract="0.71243379"
                           z3="3.12369"
                           zFract="0.24242416"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.3060"
                           xFract="0.72222252"
                           y3="0.85272"
                           yFract="0.06617812"
                           z3="7.5365"
                           zFract="0.5848947"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.60696"
                           xFract="0.90079604"
                           y3="0.99746"
                           yFract="0.07741114"
                           z3="5.46171"
                           zFract="0.42387384"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.66075"
                           xFract="0.74975406"
                           y3="3.06294"
                           yFract="0.23770946"
                           z3="4.99793"
                           zFract="0.38788068"/>
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                           id="a34"
                           x3="11.78732"
                           xFract="0.91479347"
                           y3="12.11054"
                           yFract="0.93987801"
                           z3="12.11816"
                           zFract="0.94046938"/>
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                           xFract="0.74233082"
                           y3="11.77804"
                           yFract="0.91407326"
                           z3="9.80937"
                           zFract="0.7612882"/>
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                           xFract="0.91630139"
                           y3="9.3945"
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                           z3="9.94775"
                           zFract="0.77202763"/>
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                           xFract="0.74981226"
                           y3="9.50028"
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                           z3="11.83338"
                           zFract="0.9183681"/>
                     <atom elementType="Cu"
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                           xFract="0.90677265"
                           y3="11.76067"
                           yFract="0.91272521"
                           z3="7.66487"
                           zFract="0.59485727"/>
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                           z3="5.1479"
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                           zFract="0.08033154"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="9.77254"
                           zFract="0.75842988"/>
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                           y3="0.90686"
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                           z3="12.11237"
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                     <atom elementType="Cu"
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                           xFract="0.88660381"
                           y3="2.82681"
                           yFract="0.21938382"
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                           xFract="0.56669168"
                           y3="0.87329"
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                     <atom elementType="Cu"
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                           z3="7.44446"
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                           xFract="0.09395567"
                           y3="9.3503"
                           yFract="0.72566057"
                           z3="11.7692"
                           zFract="0.9133872"/>
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                           xFract="0.11475546"
                           y3="7.31628"
                           yFract="0.5678038"
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                           xFract="0.24190962"
                           y3="11.58144"
                           yFract="0.89881548"
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                           zFract="0.57604891"/>
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                           xFract="0.06375286"
                           y3="1.42165"
                           yFract="0.11033179"
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                           xFract="0.41545102"
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                           yFract="0.55170475"
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                           xFract="0.41711183"
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                           yFract="0.42361308"
                           z3="3.15055"
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                           yFract="0.21150037"
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                           xFract="0.39748238"
                           y3="3.07834"
                           yFract="0.23890463"
                           z3="9.33171"
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                           xFract="0.45440493"
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                           yFract="0.71283347"
                           z3="3.12171"
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                           xFract="0.90079293"
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                           yFract="0.07764785"
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                           xFract="0.74999386"
                           y3="3.06559"
                           yFract="0.23791512"
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                           xFract="0.91500999"
                           y3="12.11246"
                           yFract="0.94002702"
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                           xFract="0.74159122"
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                           yFract="0.9140329"
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                           xFract="0.91660174"
                           y3="9.39594"
                           yFract="0.72920261"
                           z3="9.9476"
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                           xFract="0.74968731"
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                           yFract="0.73753463"
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                           zFract="0.91835491"/>
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                           xFract="0.90664072"
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                           yFract="0.91253118"
                           z3="7.66155"
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                           xFract="0.75290185"
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                           yFract="0.91602511"
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                           yFract="0.73054213"
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                     <bond atomRefs2="a71 a117" order="S"/>
                     <bond atomRefs2="a72 a144" order="S"/>
                     <bond atomRefs2="a73 a158" order="S"/>
                     <bond atomRefs2="a73 a144" order="S"/>
                     <bond atomRefs2="a74 a144" order="S"/>
                     <bond atomRefs2="a75 a142" order="S"/>
                     <bond atomRefs2="a75 a119" order="S"/>
                     <bond atomRefs2="a76 a102" order="S"/>
                     <bond atomRefs2="a76 a142" order="S"/>
                     <bond atomRefs2="a76 a154" order="S"/>
                     <bond atomRefs2="a77 a115" order="S"/>
                     <bond atomRefs2="a78 a115" order="S"/>
                     <bond atomRefs2="a78 a135" order="S"/>
                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.97872"
                           xFract="0.07595676"
                           y3="1.51896"
                           yFract="0.11788385"
                           z3="3.62697"
                           zFract="0.28148285"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.96834"
                           xFract="0.77362558"
                           y3="3.28725"
                           yFract="0.25511777"
                           z3="0.74991"
                           zFract="0.05819921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.93984"
                           xFract="0.92663028"
                           y3="1.0611"
                           yFract="0.08235013"
                           z3="1.20085"
                           zFract="0.09319589"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.8586"
                           xFract="0.76510885"
                           y3="1.05181"
                           yFract="0.08162915"
                           z3="3.29155"
                           zFract="0.25545149"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.29078"
                           xFract="0.56582479"
                           y3="11.76208"
                           yFract="0.91283463"
                           z3="11.96268"
                           zFract="0.92840285"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.31486"
                           xFract="0.41247707"
                           y3="11.85986"
                           yFract="0.92042317"
                           z3="9.31889"
                           zFract="0.72322289"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.37024"
                           xFract="0.57199155"
                           y3="9.66705"
                           yFract="0.75024299"
                           z3="9.78155"
                           zFract="0.75912913"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.42818"
                           xFract="0.42127164"
                           y3="9.92672"
                           yFract="0.77039553"
                           z3="11.8491"
                           zFract="0.9195881"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.61237"
                           xFract="0.59078284"
                           y3="11.3064"
                           yFract="0.8774701"
                           z3="7.3435"
                           zFract="0.5699163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.66999"
                           xFract="0.44003809"
                           y3="11.78838"
                           yFract="0.91487573"
                           z3="5.59989"
                           zFract="0.43459775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.79873"
                           xFract="0.60524591"
                           y3="9.25528"
                           yFract="0.71828623"
                           z3="5.0900"
                           zFract="0.39502607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.08754"
                           xFract="0.39483516"
                           y3="9.86427"
                           yFract="0.76554889"
                           z3="7.16061"
                           zFract="0.55572253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.76399"
                           xFract="0.6025498"
                           y3="11.89821"
                           yFract="0.92339945"
                           z3="3.06977"
                           zFract="0.23823953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.22489"
                           xFract="0.40549465"
                           y3="12.04621"
                           yFract="0.93488547"
                           z3="1.27685"
                           zFract="0.09909411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.90045"
                           xFract="0.92357329"
                           y3="3.59151"
                           yFract="0.27873086"
                           z3="3.08041"
                           zFract="0.23906528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.63869"
                           xFract="0.59282549"
                           y3="9.5269"
                           yFract="0.73936619"
                           z3="0.86479"
                           zFract="0.06711485"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.47598"
                           xFract="0.58019784"
                           y3="7.48743"
                           yFract="0.58108646"
                           z3="11.56432"
                           zFract="0.89748682"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.6459"
                           xFract="0.43816851"
                           y3="7.86727"
                           yFract="0.61056518"
                           z3="9.10406"
                           zFract="0.70655031"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.68315"
                           xFract="0.59627595"
                           y3="5.28248"
                           yFract="0.40996411"
                           z3="9.41467"
                           zFract="0.73065621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.69191"
                           xFract="0.44173927"
                           y3="5.38499"
                           yFract="0.41791974"
                           z3="11.44077"
                           zFract="0.88789832"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.60008"
                           xFract="0.58982903"
                           y3="7.66277"
                           yFract="0.59469429"
                           z3="7.20409"
                           zFract="0.55909693"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.49031"
                           xFract="0.58130997"
                           y3="5.27854"
                           yFract="0.40965834"
                           z3="5.26767"
                           zFract="0.40881473"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35075"
                           xFract="0.41526243"
                           y3="5.60775"
                           yFract="0.43520775"
                           z3="7.40036"
                           zFract="0.57432911"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.48541"
                           xFract="0.58092969"
                           y3="7.1157"
                           yFract="0.55223714"
                           z3="3.02363"
                           zFract="0.23465868"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.68508"
                           xFract="0.4412092"
                           y3="7.57599"
                           yFract="0.58795945"
                           z3="0.87449"
                           zFract="0.06786765"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.41964"
                           xFract="0.57582539"
                           y3="5.22342"
                           yFract="0.40538057"
                           z3="0.5526"
                           zFract="0.04288633"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37412"
                           xFract="0.41707613"
                           y3="5.45958"
                           yFract="0.42370854"
                           z3="3.15094"
                           zFract="0.24453899"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.46913"
                           xFract="0.57966623"
                           y3="2.72825"
                           yFract="0.21173475"
                           z3="11.68066"
                           zFract="0.90651577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.12005"
                           xFract="0.3973582"
                           y3="3.08007"
                           yFract="0.23903889"
                           z3="9.33143"
                           zFract="0.7241961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.85607"
                           xFract="0.45447944"
                           y3="9.1904"
                           yFract="0.71325101"
                           z3="3.1195"
                           zFract="0.24209899"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.31224"
                           xFract="0.7227068"
                           y3="0.85872"
                           yFract="0.06664377"
                           z3="7.5343"
                           zFract="0.58472396"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.60688"
                           xFract="0.90078983"
                           y3="1.00361"
                           yFract="0.07788843"
                           z3="5.45363"
                           zFract="0.42324677"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.66702"
                           xFract="0.75024066"
                           y3="3.06815"
                           yFract="0.2381138"
                           z3="4.99379"
                           zFract="0.38755938"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.79281"
                           xFract="0.91521953"
                           y3="12.1142"
                           yFract="0.94016206"
                           z3="12.12477"
                           zFract="0.94098237"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.54604"
                           xFract="0.74085161"
                           y3="11.77694"
                           yFract="0.91398789"
                           z3="9.81102"
                           zFract="0.76141625"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.81437"
                           xFract="0.91689277"
                           y3="9.39762"
                           yFract="0.72933299"
                           z3="9.94756"
                           zFract="0.77201288"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65835"
                           xFract="0.7495678"
                           y3="9.50645"
                           yFract="0.7377791"
                           z3="11.83299"
                           zFract="0.91833783"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.68051"
                           xFract="0.90650413"
                           y3="11.75554"
                           yFract="0.91232707"
                           z3="7.65811"
                           zFract="0.59433264"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.70225"
                           xFract="0.7529748"
                           y3="11.43137"
                           yFract="0.8871688"
                           z3="5.15708"
                           zFract="0.40023204"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.63481"
                           xFract="0.90295743"
                           y3="9.50091"
                           yFract="0.73734915"
                           z3="5.20903"
                           zFract="0.40426379"/>
                     <atom elementType="Cu"
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                           x3="9.61374"
                           xFract="0.74610569"
                           y3="9.62569"
                           yFract="0.74703311"
                           z3="7.35929"
                           zFract="0.57114174"/>
                     <atom elementType="Cu"
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                           x3="11.87036"
                           xFract="0.92123806"
                           y3="11.82236"
                           yFract="0.91751286"
                           z3="3.23235"
                           zFract="0.25085708"/>
                     <atom elementType="Cu"
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                           x3="9.74779"
                           xFract="0.75650908"
                           y3="11.80774"
                           yFract="0.91637823"
                           z3="1.03123"
                           zFract="0.08003197"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.9814"
                           xFract="0.92985568"
                           y3="9.40819"
                           yFract="0.73015331"
                           z3="1.38192"
                           zFract="0.10724841"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.89095"
                           xFract="0.76761948"
                           y3="9.45045"
                           yFract="0.73343304"
                           z3="3.0739"
                           zFract="0.23856005"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.08288"
                           xFract="0.93773136"
                           y3="7.50399"
                           yFract="0.58237165"
                           z3="11.99484"
                           zFract="0.93089873"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.77239"
                           xFract="0.75841824"
                           y3="7.76373"
                           yFract="0.60252962"
                           z3="9.70451"
                           zFract="0.75315019"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.52569"
                           xFract="0.89448881"
                           y3="5.29282"
                           yFract="0.41076658"
                           z3="9.75884"
                           zFract="0.75736665"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.87314"
                           xFract="0.76623727"
                           y3="5.15918"
                           yFract="0.40039501"
                           z3="11.59566"
                           zFract="0.89991907"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.7618"
                           xFract="0.9128129"
                           y3="7.17781"
                           yFract="0.55705739"
                           z3="7.65857"
                           zFract="0.59436834"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.72688"
                           xFract="0.75488629"
                           y3="7.36198"
                           yFract="0.5713505"
                           z3="5.35021"
                           zFract="0.41522052"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.51982"
                           xFract="0.89403325"
                           y3="5.45803"
                           yFract="0.42358824"
                           z3="5.37462"
                           zFract="0.41711494"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.46982"
                           xFract="0.73493631"
                           y3="5.12442"
                           yFract="0.39769735"
                           z3="7.54029"
                           zFract="0.58518883"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.00718"
                           xFract="0.93185642"
                           y3="7.57969"
                           yFract="0.5882466"
                           z3="3.22981"
                           zFract="0.25065995"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.71958"
                           xFract="0.75431975"
                           y3="7.27112"
                           yFract="0.56429901"
                           z3="1.17131"
                           zFract="0.09090334"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.44539"
                           xFract="0.96586514"
                           y3="5.54293"
                           yFract="0.43017719"
                           z3="1.14637"
                           zFract="0.08896779"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.79634"
                           xFract="0.76027696"
                           y3="5.57744"
                           yFract="0.43285545"
                           z3="3.35046"
                           zFract="0.26002339"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="12.07081"
                           xFract="0.93679463"
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                           yFract="0.9150131"
                           z3="5.59785"
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                           xFract="0.60516132"
                           y3="9.25809"
                           yFract="0.71850431"
                           z3="5.09235"
                           zFract="0.39520845"/>
                     <atom elementType="Cu"
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                           xFract="0.39491665"
                           y3="9.86377"
                           yFract="0.76551009"
                           z3="7.16264"
                           zFract="0.55588007"/>
                     <atom elementType="Cu"
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                           xFract="0.602206"
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                           yFract="0.92370755"
                           z3="3.07313"
                           zFract="0.23850029"/>
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                           xFract="0.40557847"
                           y3="12.04564"
                           yFract="0.93484123"
                           z3="1.2771"
                           zFract="0.09911352"/>
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                           xFract="0.92375489"
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                           yFract="0.27840879"
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                           zFract="0.23927404"/>
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                           xFract="0.59278358"
                           y3="9.52849"
                           yFract="0.73948959"
                           z3="0.86416"
                           zFract="0.06706596"/>
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                           xFract="0.58012024"
                           y3="7.48793"
                           yFract="0.58112526"
                           z3="11.56742"
                           zFract="0.89772741"/>
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                           xFract="0.43844247"
                           y3="7.86449"
                           yFract="0.61034943"
                           z3="9.10133"
                           zFract="0.70633844"/>
                     <atom elementType="Cu"
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                           xFract="0.596151"
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                           yFract="0.40965213"
                           z3="9.42001"
                           zFract="0.73107064"/>
                     <atom elementType="Cu"
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                           xFract="0.44125965"
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                           yFract="0.41801752"
                           z3="11.44275"
                           zFract="0.88805199"/>
                     <atom elementType="Cu"
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                           xFract="0.58990897"
                           y3="7.66593"
                           yFract="0.59493953"
                           z3="7.20929"
                           zFract="0.5595005"/>
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                           xFract="0.58135188"
                           y3="5.28153"
                           yFract="0.40989038"
                           z3="5.26874"
                           zFract="0.40889778"/>
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                           xFract="0.41506918"
                           y3="5.60844"
                           yFract="0.4352613"
                           z3="7.40059"
                           zFract="0.57434696"/>
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                           id="a24"
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                           xFract="0.5807962"
                           y3="7.12264"
                           yFract="0.55277574"
                           z3="3.02897"
                           zFract="0.23507311"/>
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                           xFract="0.44119989"
                           y3="7.57548"
                           yFract="0.58791987"
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                           xFract="0.57590844"
                           y3="5.22271"
                           yFract="0.40532547"
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                           xFract="0.41703035"
                           y3="5.4607"
                           yFract="0.42379546"
                           z3="3.1515"
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                           xFract="0.57962354"
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                           yFract="0.21197922"
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                           xFract="0.39723558"
                           y3="3.08188"
                           yFract="0.23917936"
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                           zFract="0.72417359"/>
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                           xFract="0.45456714"
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                           yFract="0.71368561"
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                           xFract="0.72296989"
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                           xFract="0.9007844"
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                           yFract="0.07813367"
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                           xFract="0.75049366"
                           y3="3.07062"
                           yFract="0.23830549"
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                           xFract="0.91542132"
                           y3="12.11578"
                           yFract="0.94028468"
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                           xFract="0.74011433"
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                           z3="9.81187"
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                           xFract="0.91717526"
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                           zFract="0.77201754"/>
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                           zFract="0.91831766"/>
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                           xFract="0.90636521"
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                           yFract="0.91211443"
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                           yFract="0.88676834"
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                           xFract="0.90321276"
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                           yFract="0.91770766"
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                           xFract="0.75655176"
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                           yFract="0.73353238"
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                           xFract="0.75862235"
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                     <bond atomRefs2="a108 a154" order="S"/>
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               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.96939"
                           xFract="0.07523268"
                           y3="1.51866"
                           yFract="0.11786057"
                           z3="3.6320"
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                     <atom elementType="Cu"
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                           x3="9.96233"
                           xFract="0.77315916"
                           y3="3.27793"
                           yFract="0.25439446"
                           z3="0.7543"
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                     <atom elementType="Cu"
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                           x3="11.94296"
                           xFract="0.92687242"
                           y3="1.05109"
                           yFract="0.08157327"
                           z3="1.20492"
                           zFract="0.09351175"/>
                     <atom elementType="Cu"
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                           x3="9.86044"
                           xFract="0.76525165"
                           y3="1.05268"
                           yFract="0.08169667"
                           z3="3.29918"
                           zFract="0.25604364"/>
                     <atom elementType="Cu"
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                           y3="11.74858"
                           yFract="0.91178692"
                           z3="11.96354"
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                     <atom elementType="Cu"
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                           xFract="0.41236376"
                           y3="11.85183"
                           yFract="0.91979997"
                           z3="9.32271"
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                     <atom elementType="Cu"
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                           xFract="0.57176959"
                           y3="9.66016"
                           yFract="0.74970827"
                           z3="9.77718"
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                           xFract="0.42185448"
                           y3="9.91819"
                           yFract="0.76973353"
                           z3="11.84119"
                           zFract="0.91897422"/>
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                           xFract="0.59086044"
                           y3="11.30207"
                           yFract="0.87713405"
                           z3="7.3337"
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                     <atom elementType="Cu"
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                           xFract="0.43982312"
                           y3="11.79205"
                           yFract="0.91516055"
                           z3="5.5957"
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                           xFract="0.60507595"
                           y3="9.26091"
                           yFract="0.71872317"
                           z3="5.09467"
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                           xFract="0.39499503"
                           y3="9.86317"
                           yFract="0.76546352"
                           z3="7.16481"
                           zFract="0.55604848"/>
                     <atom elementType="Cu"
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                           xFract="0.60185288"
                           y3="11.90602"
                           yFract="0.92400557"
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                           xFract="0.40568091"
                           y3="12.04482"
                           yFract="0.93477759"
                           z3="1.27746"
                           zFract="0.09914146"/>
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                           x3="11.90512"
                           xFract="0.92393572"
                           y3="3.58315"
                           yFract="0.27808206"
                           z3="3.08585"
                           zFract="0.23948747"/>
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                           xFract="0.59273779"
                           y3="9.53015"
                           yFract="0.73961842"
                           z3="0.86361"
                           zFract="0.06702327"/>
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                           xFract="0.58005039"
                           y3="7.48847"
                           yFract="0.58116717"
                           z3="11.5706"
                           zFract="0.8979742"/>
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                           xFract="0.43871177"
                           y3="7.86164"
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                           xFract="0.59602295"
                           y3="5.27444"
                           yFract="0.40934014"
                           z3="9.4254"
                           zFract="0.73148895"/>
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                           x3="5.67965"
                           xFract="0.44078779"
                           y3="5.38769"
                           yFract="0.41812928"
                           z3="11.44455"
                           zFract="0.88819168"/>
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                           y3="7.66912"
                           yFract="0.5951871"
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                           y3="5.28456"
                           yFract="0.41012554"
                           z3="5.26985"
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                           y3="5.60907"
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                           y3="7.57494"
                           yFract="0.58787796"
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                           xFract="0.41697602"
                           y3="5.46172"
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                           xFract="0.57958241"
                           y3="2.73467"
                           yFract="0.212233"
                           z3="11.66891"
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                           xFract="0.39711374"
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                           z3="9.33085"
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                           xFract="0.4546657"
                           y3="9.20182"
                           yFract="0.71413729"
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                           zFract="0.24171172"/>
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                           x3="9.31918"
                           xFract="0.7232454"
                           y3="0.86525"
                           yFract="0.06715055"
                           z3="7.53155"
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                     <atom elementType="Cu"
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                           x3="11.60669"
                           xFract="0.90077508"
                           y3="1.0100"
                           yFract="0.07838435"
                           z3="5.44573"
                           zFract="0.42263366"/>
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                           xFract="0.75075365"
                           y3="3.07299"
                           yFract="0.23848943"
                           z3="4.99041"
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                           xFract="0.91561534"
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                           yFract="0.9403941"
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                           zFract="0.94145656"/>
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                           z3="9.94779"
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                           xFract="0.92987353"
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                     <atom elementType="Cu"
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                           xFract="0.76721359"
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                           yFract="0.73363559"
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                           zFract="0.23891006"/>
                     <atom elementType="Cu"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.96445"
                           xFract="0.07484929"
                           y3="1.5182"
                           yFract="0.11782487"
                           z3="3.63468"
                           zFract="0.28208121"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.95936"
                           xFract="0.77292866"
                           y3="3.2731"
                           yFract="0.25401962"
                           z3="0.75675"
                           zFract="0.05873006"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.94455"
                           xFract="0.92699581"
                           y3="1.0461"
                           yFract="0.08118601"
                           z3="1.20694"
                           zFract="0.09366852"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.86144"
                           xFract="0.76532926"
                           y3="1.05325"
                           yFract="0.08174091"
                           z3="3.30288"
                           zFract="0.25633079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.30358"
                           xFract="0.56681818"
                           y3="11.74199"
                           yFract="0.91127548"
                           z3="11.96413"
                           zFract="0.92851538"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.31258"
                           xFract="0.41230012"
                           y3="11.84788"
                           yFract="0.91949342"
                           z3="9.32466"
                           zFract="0.72367069"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.36593"
                           xFract="0.57165705"
                           y3="9.6568"
                           yFract="0.7494475"
                           z3="9.77496"
                           zFract="0.7586177"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.43925"
                           xFract="0.42213076"
                           y3="9.91368"
                           yFract="0.76938351"
                           z3="11.83741"
                           zFract="0.91868086"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.61379"
                           xFract="0.59089304"
                           y3="11.29993"
                           yFract="0.87696797"
                           z3="7.32877"
                           zFract="0.56877313"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.66566"
                           xFract="0.43970205"
                           y3="11.79408"
                           yFract="0.9153181"
                           z3="5.59344"
                           zFract="0.43409718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.79541"
                           xFract="0.60498825"
                           y3="9.26376"
                           yFract="0.71894435"
                           z3="5.09697"
                           zFract="0.395567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.09057"
                           xFract="0.39507031"
                           y3="9.86246"
                           yFract="0.76540842"
                           z3="7.16713"
                           zFract="0.55622853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.75034"
                           xFract="0.60149045"
                           y3="11.90973"
                           yFract="0.92429349"
                           z3="3.0797"
                           zFract="0.23901018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.22881"
                           xFract="0.40579888"
                           y3="12.04378"
                           yFract="0.93469688"
                           z3="1.27791"
                           zFract="0.09917638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.90743"
                           xFract="0.92411499"
                           y3="3.57889"
                           yFract="0.27775145"
                           z3="3.08865"
                           zFract="0.23970477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.63692"
                           xFract="0.59268812"
                           y3="9.53188"
                           yFract="0.73975268"
                           z3="0.86312"
                           zFract="0.06698525"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.47327"
                           xFract="0.57998753"
                           y3="7.48903"
                           yFract="0.58121063"
                           z3="11.57385"
                           zFract="0.89822643"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.65631"
                           xFract="0.43897641"
                           y3="7.8587"
                           yFract="0.60990008"
                           z3="9.09607"
                           zFract="0.70593022"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.67821"
                           xFract="0.59589256"
                           y3="5.27041"
                           yFract="0.40902738"
                           z3="9.43083"
                           zFract="0.73191036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.67368"
                           xFract="0.44032447"
                           y3="5.3893"
                           yFract="0.41825423"
                           z3="11.44617"
                           zFract="0.88831741"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.6033"
                           xFract="0.59007893"
                           y3="7.67236"
                           yFract="0.59543856"
                           z3="7.22015"
                           zFract="0.56034332"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.49191"
                           xFract="0.58143414"
                           y3="5.28763"
                           yFract="0.4103638"
                           z3="5.27097"
                           zFract="0.40907084"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34309"
                           xFract="0.41466795"
                           y3="5.60963"
                           yFract="0.43535366"
                           z3="7.40114"
                           zFract="0.57438964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.48043"
                           xFract="0.5805432"
                           y3="7.13671"
                           yFract="0.55386769"
                           z3="3.03968"
                           zFract="0.23590429"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.68459"
                           xFract="0.44117117"
                           y3="7.57439"
                           yFract="0.58783527"
                           z3="0.87749"
                           zFract="0.06810048"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.42313"
                           xFract="0.57609625"
                           y3="5.22111"
                           yFract="0.40520129"
                           z3="0.5587"
                           zFract="0.04335974"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37203"
                           xFract="0.41691393"
                           y3="5.46264"
                           yFract="0.42394602"
                           z3="3.15305"
                           zFract="0.24470274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.46757"
                           xFract="0.57954516"
                           y3="2.73806"
                           yFract="0.21249609"
                           z3="11.66307"
                           zFract="0.90515064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.11536"
                           xFract="0.39699422"
                           y3="3.08565"
                           yFract="0.23947195"
                           z3="9.33058"
                           zFract="0.72413013"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.85985"
                           xFract="0.4547728"
                           y3="9.20785"
                           yFract="0.71460527"
                           z3="3.11175"
                           zFract="0.24149752"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.32287"
                           xFract="0.72353177"
                           y3="0.86869"
                           yFract="0.06741752"
                           z3="7.52999"
                           zFract="0.58438947"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.6065"
                           xFract="0.90076034"
                           y3="1.01333"
                           yFract="0.07864278"
                           z3="5.4419"
                           zFract="0.42233642"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.67706"
                           xFract="0.75101985"
                           y3="3.07527"
                           yFract="0.23866637"
                           z3="4.9890"
                           zFract="0.38718764"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.80032"
                           xFract="0.91580237"
                           y3="12.11843"
                           yFract="0.94049034"
                           z3="12.13375"
                           zFract="0.9416793"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.51771"
                           xFract="0.73865297"
                           y3="11.77472"
                           yFract="0.9138156"
                           z3="9.81377"
                           zFract="0.76162967"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.82494"
                           xFract="0.91771309"
                           y3="9.40397"
                           yFract="0.7298258"
                           z3="9.94805"
                           zFract="0.77205091"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65412"
                           xFract="0.74923951"
                           y3="9.51661"
                           yFract="0.7385676"
                           z3="11.83211"
                           zFract="0.91826954"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.67512"
                           xFract="0.90608582"
                           y3="11.74708"
                           yFract="0.91167051"
                           z3="7.64728"
                           zFract="0.59349214"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.70535"
                           xFract="0.75321538"
                           y3="11.41582"
                           yFract="0.88596199"
                           z3="5.17151"
                           zFract="0.40135192"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.64485"
                           xFract="0.90373662"
                           y3="9.49106"
                           yFract="0.73658471"
                           z3="5.20727"
                           zFract="0.4041272"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.61044"
                           xFract="0.74584958"
                           y3="9.61132"
                           yFract="0.74591788"
                           z3="7.35707"
                           zFract="0.57096945"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.86812"
                           xFract="0.92106421"
                           y3="11.82995"
                           yFract="0.91810191"
                           z3="3.23554"
                           zFract="0.25110465"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.74989"
                           xFract="0.75667206"
                           y3="11.82074"
                           yFract="0.91738713"
                           z3="1.02633"
                           zFract="0.07965169"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.98177"
                           xFract="0.92988439"
                           y3="9.39303"
                           yFract="0.72897677"
                           z3="1.37035"
                           zFract="0.10635049"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.88309"
                           xFract="0.76700948"
                           y3="9.45443"
                           yFract="0.73374192"
                           z3="3.08065"
                           zFract="0.2390839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.07635"
                           xFract="0.93722458"
                           y3="7.51184"
                           yFract="0.58298088"
                           z3="12.01173"
                           zFract="0.93220954"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.78017"
                           xFract="0.75902203"
                           y3="7.76694"
                           yFract="0.60277875"
                           z3="9.70318"
                           zFract="0.75304697"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.53408"
                           xFract="0.89513995"
                           y3="5.29948"
                           yFract="0.41128345"
                           z3="9.7513"
                           zFract="0.75678148"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.87733"
                           xFract="0.76656245"
                           y3="5.15096"
                           yFract="0.39975707"
                           z3="11.61682"
                           zFract="0.90156126"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.76856"
                           xFract="0.91333753"
                           y3="7.17685"
                           yFract="0.55698288"
                           z3="7.66126"
                           zFract="0.5945771"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.7307"
                           xFract="0.75518275"
                           y3="7.38678"
                           yFract="0.57327519"
                           z3="5.34249"
                           zFract="0.41462138"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.51852"
                           xFract="0.89393236"
                           y3="5.44859"
                           yFract="0.42285562"
                           z3="5.37461"
                           zFract="0.41711416"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.46441"
                           xFract="0.73451645"
                           y3="5.13227"
                           yFract="0.39830658"
                           z3="7.53651"
                           zFract="0.58489547"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.01009"
                           xFract="0.93208226"
                           y3="7.58682"
                           yFract="0.58879994"
                           z3="3.23525"
                           zFract="0.25108214"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.70646"
                           xFract="0.75330153"
                           y3="7.27592"
                           yFract="0.56467153"
                           z3="1.17013"
                           zFract="0.09081176"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.43085"
                           xFract="0.96473671"
                           y3="5.53905"
                           yFract="0.42987607"
                           z3="1.1381"
                           zFract="0.08832597"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.80744"
                           xFract="0.76113841"
                           y3="5.56939"
                           yFract="0.4322307"
                           z3="3.35314"
                           zFract="0.26023138"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="12.06349"
                           xFract="0.93622654"
                           y3="3.11978"
                           yFract="0.24212072"
                           z3="11.73709"
                           zFract="0.9108952"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.50391"
                           xFract="0.73758197"
                           y3="2.77721"
                           yFract="0.21553445"
                           z3="9.74015"
                           zFract="0.75591615"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.72939"
                           xFract="0.91029762"
                           y3="1.02034"
                           yFract="0.07918682"
                           z3="9.87942"
                           zFract="0.76672465"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.30934"
                           xFract="0.72248173"
                           y3="0.92232"
                           yFract="0.07157966"
                           z3="12.10185"
                           zFract="0.93920359"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.41953"
                           xFract="0.88624992"
                           y3="2.8239"
                           yFract="0.21915798"
                           z3="7.70645"
                           zFract="0.59808422"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="7.30334"
                           xFract="0.56679955"
                           y3="0.87674"
                           yFract="0.06804227"
                           z3="9.39612"
                           zFract="0.72921658"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="4.86027"
                           xFract="0.37719713"
                           y3="0.90942"
                           yFract="0.07057851"
                           z3="11.5503"
                           zFract="0.89639875"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="5.39437"
                           xFract="0.4186477"
                           y3="7.4824"
                           yFract="0.58069609"
                           z3="5.01229"
                           zFract="0.38899514"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.64421"
                           xFract="0.04999602"
                           y3="5.42016"
                           yFract="0.42064922"
                           z3="7.42608"
                           zFract="0.57632519"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="1.20554"
                           xFract="0.09355987"
                           y3="9.34658"
                           yFract="0.72537187"
                           z3="11.77268"
                           zFract="0.91365728"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="1.45877"
                           xFract="0.11321261"
                           y3="7.32044"
                           yFract="0.56812665"
                           z3="1.01421"
                           zFract="0.07871108"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="3.10164"
                           xFract="0.2407129"
                           y3="11.59384"
                           yFract="0.89977782"
                           z3="7.41164"
                           zFract="0.57520453"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="0.8332"
                           xFract="0.06466321"
                           y3="1.41575"
                           yFract="0.1098739"
                           z3="11.74262"
                           zFract="0.91132438"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="1.63141"
                           xFract="0.1266109"
                           y3="5.42948"
                           yFract="0.42137253"
                           z3="11.77056"
                           zFract="0.91349275"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="1.06646"
                           xFract="0.08276611"
                           y3="11.94022"
                           yFract="0.92665977"
                           z3="5.4352"
                           zFract="0.42181645"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="3.26233"
                           xFract="0.25318377"
                           y3="9.72927"
                           yFract="0.75507177"
                           z3="5.35892"
                           zFract="0.41589649"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="0.85782"
                           xFract="0.06657392"
                           y3="9.52295"
                           yFract="0.73905964"
                           z3="7.63615"
                           zFract="0.59262836"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="2.86268"
                           xFract="0.22216763"
                           y3="3.50626"
                           yFract="0.27211476"
                           z3="7.40336"
                           zFract="0.57456193"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="3.58394"
                           xFract="0.27814337"
                           y3="5.70712"
                           yFract="0.44291969"
                           z3="9.50006"
                           zFract="0.73728318"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="0.89757"
                           xFract="0.06965885"
                           y3="3.28388"
                           yFract="0.25485623"
                           z3="9.67098"
                           zFract="0.75054799"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="3.21116"
                           xFract="0.24921256"
                           y3="3.37133"
                           yFract="0.26164308"
                           z3="11.81081"
                           zFract="0.91661648"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="3.37443"
                           xFract="0.26188366"
                           y3="12.0209"
                           yFract="0.9329212"
                           z3="3.59509"
                           zFract="0.2790087"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="1.15967"
                           xFract="0.08999998"
                           y3="12.09877"
                           yFract="0.93896456"
                           z3="1.68382"
                           zFract="0.13067835"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="3.55816"
                           xFract="0.27614263"
                           y3="9.87553"
                           yFract="0.76642276"
                           z3="1.3763"
                           zFract="0.10681226"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="1.03877"
                           xFract="0.08061714"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           yFract="0.91373955"
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                           xFract="0.9179692"
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                           xFract="0.90594845"
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                           xFract="0.75330153"
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                           xFract="0.90400281"
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                           yFract="0.73633248"
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                           xFract="0.92100523"
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                           yFract="0.91830058"
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                           yFract="0.91770455"
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                           yFract="0.72858873"
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                           xFract="0.76680537"
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                           yFract="0.73385135"
                           z3="3.08287"
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                           z3="12.01723"
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                           xFract="0.8953751"
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                           z3="9.74867"
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               <molecule id="calculation.position.287">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.95408"
                           xFract="0.07404449"
                           y3="1.51674"
                           yFract="0.11771156"
                           z3="3.64027"
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                     <atom elementType="Cu"
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                           x3="9.95344"
                           xFract="0.77246922"
                           y3="3.26312"
                           yFract="0.25324508"
                           z3="0.7621"
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                     <atom elementType="Cu"
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                           x3="11.94777"
                           xFract="0.92724571"
                           y3="1.03621"
                           yFract="0.08041846"
                           z3="1.21097"
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                     <atom elementType="Cu"
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                           x3="9.86364"
                           xFract="0.7655"
                           y3="1.05474"
                           yFract="0.08185654"
                           z3="3.30995"
                           zFract="0.25687948"/>
                     <atom elementType="Cu"
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                           y3="11.72917"
                           yFract="0.91028054"
                           z3="11.96565"
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                     <atom elementType="Cu"
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                           xFract="0.41215887"
                           y3="11.8401"
                           yFract="0.91888963"
                           z3="9.32864"
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                     <atom elementType="Cu"
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                           xFract="0.57142966"
                           y3="9.65027"
                           yFract="0.74894072"
                           z3="9.77048"
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                     <atom elementType="Cu"
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                           xFract="0.42264686"
                           y3="9.90412"
                           yFract="0.76864158"
                           z3="11.83026"
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                     <atom elementType="Cu"
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                           x3="7.61455"
                           xFract="0.59095202"
                           y3="11.29577"
                           yFract="0.87664512"
                           z3="7.31889"
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                     <atom elementType="Cu"
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                           xFract="0.43943585"
                           y3="11.79848"
                           yFract="0.91565957"
                           z3="5.58862"
                           zFract="0.43372311"/>
                     <atom elementType="Cu"
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                           x3="7.79308"
                           xFract="0.60480743"
                           y3="9.26951"
                           yFract="0.7193906"
                           z3="5.10148"
                           zFract="0.39591702"/>
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                           xFract="0.39521156"
                           y3="9.86075"
                           yFract="0.76527571"
                           z3="7.17219"
                           zFract="0.55662123"/>
                     <atom elementType="Cu"
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                           xFract="0.60073687"
                           y3="11.91676"
                           yFract="0.92483908"
                           z3="3.08603"
                           zFract="0.23950144"/>
                     <atom elementType="Cu"
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                           xFract="0.4060806"
                           y3="12.04111"
                           yFract="0.93448967"
                           z3="1.27901"
                           zFract="0.09926175"/>
                     <atom elementType="Cu"
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                           xFract="0.92446734"
                           y3="3.57019"
                           yFract="0.27707626"
                           z3="3.09443"
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                     <atom elementType="Cu"
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                           y3="9.53555"
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                           zFract="0.06692471"/>
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                           y3="7.49022"
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                           zFract="0.89874563"/>
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                           xFract="0.43949251"
                           y3="7.85257"
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                           z3="9.09109"
                           zFract="0.70554373"/>
                     <atom elementType="Cu"
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                           y3="5.26233"
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                           z3="9.44185"
                           zFract="0.73276561"/>
                     <atom elementType="Cu"
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                           xFract="0.43942111"
                           y3="5.39306"
                           yFract="0.41854603"
                           z3="11.44887"
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                           xFract="0.59026286"
                           y3="7.67892"
                           yFract="0.59594767"
                           z3="7.23161"
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                           y3="5.29386"
                           yFract="0.41084729"
                           z3="5.27328"
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                     <atom elementType="Cu"
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                           y3="5.61053"
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                     <atom elementType="Cu"
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                           y3="7.15099"
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                           y3="7.57326"
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                           xFract="0.57630889"
                           y3="5.21933"
                           yFract="0.40506315"
                           z3="0.56284"
                           zFract="0.04368104"/>
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                           xFract="0.41676881"
                           y3="5.46423"
                           yFract="0.42406942"
                           z3="3.15509"
                           zFract="0.24486106"/>
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                           id="a28"
                           x3="7.46673"
                           xFract="0.57947997"
                           y3="2.74527"
                           yFract="0.21305564"
                           z3="11.6515"
                           zFract="0.90425271"/>
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                           xFract="0.39676527"
                           y3="3.08956"
                           yFract="0.23977539"
                           z3="9.33009"
                           zFract="0.72409211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.8629"
                           xFract="0.4550095"
                           y3="9.22051"
                           yFract="0.71558779"
                           z3="3.10578"
                           zFract="0.2410342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.33064"
                           xFract="0.72413479"
                           y3="0.87584"
                           yFract="0.06797242"
                           z3="7.52658"
                           zFract="0.58412482"/>
                     <atom elementType="Cu"
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                           x3="11.60582"
                           xFract="0.90070757"
                           y3="1.02034"
                           yFract="0.07918682"
                           z3="5.4346"
                           zFract="0.42176988"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.75156776"
                           y3="3.07958"
                           yFract="0.23900086"
                           z3="4.98671"
                           zFract="0.38700992"/>
                     <atom elementType="Cu"
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                           x3="11.80484"
                           xFract="0.91615316"
                           y3="12.1204"
                           yFract="0.94064323"
                           z3="12.13912"
                           zFract="0.94209605"/>
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                           xFract="0.73722808"
                           y3="11.7726"
                           yFract="0.91365107"
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                           y3="9.40926"
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                           z3="9.94885"
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                           y3="9.52389"
                           yFract="0.73913259"
                           z3="11.83137"
                           zFract="0.91821211"/>
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                           xFract="0.90581497"
                           y3="11.7412"
                           yFract="0.91121417"
                           z3="7.63986"
                           zFract="0.59291629"/>
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                           zFract="0.07945069"/>
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           z3="9.88466"
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                           xFract="0.56683603"
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                           xFract="0.09338835"
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                     <atom elementType="Cu"
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                           y3="1.41261"
                           yFract="0.10963021"
                           z3="11.74452"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           xFract="0.58019241"
                           y3="7.15818"
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                           z3="3.05571"
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                     <atom elementType="Cu"
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                           xFract="0.44109822"
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                           yFract="0.58770412"
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                           xFract="0.57642375"
                           y3="5.21839"
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                           yFract="0.42412219"
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                           zFract="0.24495031"/>
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                           xFract="0.57945436"
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                           yFract="0.21335056"
                           z3="11.64578"
                           zFract="0.90380879"/>
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                           xFract="0.3966574"
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                           yFract="0.23992906"
                           z3="9.32989"
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                           xFract="0.45513523"
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                           yFract="0.71610078"
                           z3="3.1026"
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                           xFract="0.72444833"
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                           z3="7.52476"
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                           xFract="0.90066721"
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                           yFract="0.07947319"
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                           xFract="0.75184793"
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                           yFract="0.23915918"
                           z3="4.98582"
                           zFract="0.38694084"/>
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                           xFract="0.91631769"
                           y3="12.12113"
                           yFract="0.94069988"
                           z3="12.14162"
                           zFract="0.94229007"/>
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                           xFract="0.73653582"
                           y3="11.77128"
                           yFract="0.91354863"
                           z3="9.81771"
                           zFract="0.76193545"/>
                     <atom elementType="Cu"
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                           xFract="0.91845658"
                           y3="9.4122"
                           yFract="0.73046452"
                           z3="9.94938"
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                     <atom elementType="Cu"
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                           xFract="0.74894693"
                           y3="9.52766"
                           yFract="0.73942517"
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                           zFract="0.91818262"/>
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                           xFract="0.90568614"
                           y3="11.73826"
                           yFract="0.910986"
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                           zFract="0.59262991"/>
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                           xFract="0.75348158"
                           y3="11.40016"
                           yFract="0.88474665"
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                           zFract="0.40252536"/>
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                           xFract="0.90453831"
                           y3="9.48147"
                           yFract="0.73584045"
                           z3="5.2058"
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                           xFract="0.74553605"
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                     <atom elementType="Cu"
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                           y3="11.83761"
                           yFract="0.91869639"
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                           xFract="0.75695533"
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                           yFract="0.91830524"
                           z3="1.02266"
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                           xFract="0.92989681"
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                           z3="1.35862"
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                           xFract="0.93665571"
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                     <bond atomRefs2="a79 a157" order="S"/>
                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a99" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.94314"
                           xFract="0.07319546"
                           y3="1.51465"
                           yFract="0.11754936"
                           z3="3.64608"
                           zFract="0.28296595"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.94747"
                           xFract="0.7720059"
                           y3="3.25282"
                           yFract="0.25244572"
                           z3="0.76799"
                           zFract="0.05960237"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.95104"
                           xFract="0.92749949"
                           y3="1.02645"
                           yFract="0.079661"
                           z3="1.21499"
                           zFract="0.09429327"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.86617"
                           xFract="0.76569635"
                           y3="1.05677"
                           yFract="0.08201409"
                           z3="3.31651"
                           zFract="0.25738859"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.32245"
                           xFract="0.56828265"
                           y3="11.71682"
                           yFract="0.90932208"
                           z3="11.96759"
                           zFract="0.92878391"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.30874"
                           xFract="0.41200211"
                           y3="11.83247"
                           yFract="0.91829748"
                           z3="9.33271"
                           zFract="0.72429544"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.36002"
                           xFract="0.57119839"
                           y3="9.64399"
                           yFract="0.74845334"
                           z3="9.76595"
                           zFract="0.75791844"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.4519"
                           xFract="0.42311251"
                           y3="9.89382"
                           yFract="0.76784221"
                           z3="11.82371"
                           zFract="0.91761763"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.61524"
                           xFract="0.59100557"
                           y3="11.29181"
                           yFract="0.87633779"
                           z3="7.30907"
                           zFract="0.56724425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.65841"
                           xFract="0.43913939"
                           y3="11.80329"
                           yFract="0.91603287"
                           z3="5.58341"
                           zFract="0.43331877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.79065"
                           xFract="0.60461884"
                           y3="9.27532"
                           yFract="0.7198415"
                           z3="5.10589"
                           zFract="0.39625927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.09407"
                           xFract="0.39534194"
                           y3="9.85868"
                           yFract="0.76511506"
                           z3="7.17774"
                           zFract="0.55705195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.73047"
                           xFract="0.59994837"
                           y3="11.92326"
                           yFract="0.92534353"
                           z3="3.09211"
                           zFract="0.2399733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.23669"
                           xFract="0.40641043"
                           y3="12.0378"
                           yFract="0.93423278"
                           z3="1.28028"
                           zFract="0.09936031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.9164"
                           xFract="0.92481114"
                           y3="3.56127"
                           yFract="0.27638399"
                           z3="3.10039"
                           zFract="0.24061589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.6338"
                           xFract="0.59244598"
                           y3="9.53947"
                           yFract="0.74034172"
                           z3="0.8618"
                           zFract="0.0668828"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.47075"
                           xFract="0.57979195"
                           y3="7.49141"
                           yFract="0.58139534"
                           z3="11.58735"
                           zFract="0.89927414"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.66941"
                           xFract="0.43999308"
                           y3="7.84605"
                           yFract="0.60891834"
                           z3="9.08643"
                           zFract="0.70518208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.67121"
                           xFract="0.59534931"
                           y3="5.25426"
                           yFract="0.40777401"
                           z3="9.45304"
                           zFract="0.73363404"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.65078"
                           xFract="0.43854724"
                           y3="5.39746"
                           yFract="0.41888751"
                           z3="11.45088"
                           zFract="0.88868294"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.60816"
                           xFract="0.5904561"
                           y3="7.68555"
                           yFract="0.59646221"
                           z3="7.24359"
                           zFract="0.56216246"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.49401"
                           xFract="0.58159712"
                           y3="5.3002"
                           yFract="0.41133933"
                           z3="5.27567"
                           zFract="0.4094356"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33187"
                           xFract="0.41379718"
                           y3="5.61112"
                           yFract="0.43546929"
                           z3="7.40271"
                           zFract="0.57451149"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.47447"
                           xFract="0.58008066"
                           y3="7.1654"
                           yFract="0.55609427"
                           z3="3.06102"
                           zFract="0.23756045"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.6832"
                           xFract="0.4410633"
                           y3="7.57217"
                           yFract="0.58766298"
                           z3="0.88176"
                           zFract="0.06843186"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.42889"
                           xFract="0.57654327"
                           y3="5.21742"
                           yFract="0.40491492"
                           z3="0.56708"
                           zFract="0.0440101"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36803"
                           xFract="0.4166035"
                           y3="5.46553"
                           yFract="0.42417031"
                           z3="3.15747"
                           zFract="0.24504577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.46612"
                           xFract="0.57943263"
                           y3="2.75302"
                           yFract="0.21365711"
                           z3="11.64011"
                           zFract="0.90336875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.10969"
                           xFract="0.39655418"
                           y3="3.09351"
                           yFract="0.24008195"
                           z3="9.32975"
                           zFract="0.72406572"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.86618"
                           xFract="0.45526406"
                           y3="9.23391"
                           yFract="0.71662774"
                           z3="3.09931"
                           zFract="0.24053207"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.3388"
                           xFract="0.72476807"
                           y3="0.88321"
                           yFract="0.0685444"
                           z3="7.52288"
                           zFract="0.58383767"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.60462"
                           xFract="0.90061444"
                           y3="1.02788"
                           yFract="0.07977198"
                           z3="5.42789"
                           zFract="0.42124913"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.69139"
                           xFract="0.75213197"
                           y3="3.0836"
                           yFract="0.23931285"
                           z3="4.98509"
                           zFract="0.38688419"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.80899"
                           xFract="0.91647524"
                           y3="12.12169"
                           yFract="0.94074334"
                           z3="12.14401"
                           zFract="0.94247556"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.48175"
                           xFract="0.73586218"
                           y3="11.76975"
                           yFract="0.91342989"
                           z3="9.81946"
                           zFract="0.76207126"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.83752"
                           xFract="0.9186894"
                           y3="9.41532"
                           yFract="0.73070666"
                           z3="9.9500"
                           zFract="0.77220225"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64917"
                           xFract="0.74885535"
                           y3="9.53149"
                           yFract="0.73972241"
                           z3="11.83059"
                           zFract="0.91815158"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.66841"
                           xFract="0.90556507"
                           y3="11.73536"
                           yFract="0.91076094"
                           z3="7.63252"
                           zFract="0.59234664"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.70998"
                           xFract="0.75357471"
                           y3="11.39495"
                           yFract="0.88434231"
                           z3="5.19179"
                           zFract="0.40292582"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.65861"
                           xFract="0.90480451"
                           y3="9.47841"
                           yFract="0.73560296"
                           z3="5.20545"
                           zFract="0.40398595"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.60494"
                           xFract="0.74542274"
                           y3="9.59076"
                           yFract="0.74432225"
                           z3="7.35576"
                           zFract="0.57086778"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.86501"
                           xFract="0.92082285"
                           y3="11.84013"
                           yFract="0.91889196"
                           z3="3.23951"
                           zFract="0.25141275"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.75513"
                           xFract="0.75707872"
                           y3="11.83622"
                           yFract="0.91858851"
                           z3="1.02173"
                           zFract="0.07929469"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.98179"
                           xFract="0.92988594"
                           y3="9.37364"
                           yFract="0.72747195"
                           z3="1.3548"
                           zFract="0.10514368"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.87253"
                           xFract="0.76618993"
                           y3="9.46032"
                           yFract="0.73419903"
                           z3="3.08942"
                           zFract="0.23976453"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.06639"
                           xFract="0.9364516"
                           y3="7.52166"
                           yFract="0.58374299"
                           z3="12.03323"
                           zFract="0.93387811"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.79012"
                           xFract="0.75979424"
                           y3="7.7706"
                           yFract="0.60306279"
                           z3="9.70145"
                           zFract="0.75291271"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.54687"
                           xFract="0.89613256"
                           y3="5.30853"
                           yFract="0.41198581"
                           z3="9.74044"
                           zFract="0.75593866"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.88259"
                           xFract="0.76697067"
                           y3="5.14104"
                           yFract="0.3989872"
                           z3="11.64579"
                           zFract="0.90380957"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.77624"
                           xFract="0.91393357"
                           y3="7.17615"
                           yFract="0.55692856"
                           z3="7.66473"
                           zFract="0.5948464"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.73531"
                           xFract="0.75554053"
                           y3="7.42034"
                           yFract="0.57587972"
                           z3="5.33203"
                           zFract="0.4138096"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.51733"
                           xFract="0.89384001"
                           y3="5.43593"
                           yFract="0.4218731"
                           z3="5.37492"
                           zFract="0.41713822"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.45734"
                           xFract="0.73396776"
                           y3="5.14243"
                           yFract="0.39909508"
                           z3="7.5317"
                           zFract="0.58452218"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.01366"
                           xFract="0.93235932"
                           y3="7.59557"
                           yFract="0.58947902"
                           z3="3.24193"
                           zFract="0.25160057"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.68993"
                           xFract="0.75201866"
                           y3="7.28234"
                           yFract="0.56516978"
                           z3="1.16807"
                           zFract="0.09065189"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.41201"
                           xFract="0.96327457"
                           y3="5.5315"
                           yFract="0.42929012"
                           z3="1.12477"
                           zFract="0.08729145"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.82299"
                           xFract="0.76234522"
                           y3="5.55763"
                           yFract="0.43131803"
                           z3="3.35551"
                           zFract="0.26041531"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="12.05212"
                           xFract="0.93534413"
                           y3="3.11906"
                           yFract="0.24206484"
                           z3="11.75442"
                           zFract="0.91224015"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.52053"
                           xFract="0.73887182"
                           y3="2.78922"
                           yFract="0.21646653"
                           z3="9.71551"
                           zFract="0.75400388"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.72033"
                           xFract="0.90959449"
                           y3="1.01494"
                           yFract="0.07876773"
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                           xFract="0.40658971"
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                           yFract="0.93409076"
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                           xFract="0.59237613"
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                           y3="7.49199"
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                           xFract="0.59055622"
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                           yFract="0.59671987"
                           z3="7.24975"
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                           xFract="0.58163748"
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                           yFract="0.41158768"
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                           xFract="0.579972"
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                           yFract="0.55665615"
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                           xFract="0.44102216"
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                           yFract="0.58762418"
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                           xFract="0.57666744"
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                           yFract="0.40483809"
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                           xFract="0.41651658"
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                           yFract="0.42421454"
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                           xFract="0.57941633"
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                           zFract="0.90293337"/>
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                           xFract="0.39645795"
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                     <bond atomRefs2="a78 a115" order="S"/>
                     <bond atomRefs2="a78 a135" order="S"/>
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a81 a157" order="S"/>
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                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.93179"
                           xFract="0.07231461"
                           y3="1.51205"
                           yFract="0.11734758"
                           z3="3.65195"
                           zFract="0.28342151"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.94137"
                           xFract="0.77153249"
                           y3="3.24229"
                           yFract="0.2516285"
                           z3="0.7743"
                           zFract="0.06009208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.95434"
                           xFract="0.9277556"
                           y3="1.01686"
                           yFract="0.07891674"
                           z3="1.21899"
                           zFract="0.0946037"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.86908"
                           xFract="0.76592219"
                           y3="1.05941"
                           yFract="0.08221897"
                           z3="3.32244"
                           zFract="0.25784881"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.33264"
                           xFract="0.56907348"
                           y3="11.70496"
                           yFract="0.90840165"
                           z3="11.96995"
                           zFract="0.92896706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.30653"
                           xFract="0.41183059"
                           y3="11.8250"
                           yFract="0.91771774"
                           z3="9.33688"
                           zFract="0.72461907"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.35701"
                           xFract="0.57096479"
                           y3="9.63798"
                           yFract="0.74798692"
                           z3="9.76138"
                           zFract="0.75756378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.45724"
                           xFract="0.42352693"
                           y3="9.88276"
                           yFract="0.76698387"
                           z3="11.81777"
                           zFract="0.91715664"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.61593"
                           xFract="0.59105912"
                           y3="11.28813"
                           yFract="0.8760522"
                           z3="7.29941"
                           zFract="0.56649455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.65427"
                           xFract="0.43881809"
                           y3="11.8084"
                           yFract="0.91642945"
                           z3="5.57785"
                           zFract="0.43288727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.78814"
                           xFract="0.60442404"
                           y3="9.28118"
                           yFract="0.72029629"
                           z3="5.11016"
                           zFract="0.39659066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.09568"
                           xFract="0.39546689"
                           y3="9.85631"
                           yFract="0.76493113"
                           z3="7.18369"
                           zFract="0.55751372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.71988"
                           xFract="0.5991265"
                           y3="11.92924"
                           yFract="0.92580763"
                           z3="3.09792"
                           zFract="0.2404242"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.24141"
                           xFract="0.40677674"
                           y3="12.03404"
                           yFract="0.93394098"
                           z3="1.28161"
                           zFract="0.09946353"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.92067"
                           xFract="0.92514253"
                           y3="3.55213"
                           yFract="0.27567465"
                           z3="3.1065"
                           zFract="0.24109008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.63195"
                           xFract="0.59230241"
                           y3="9.54362"
                           yFract="0.7406638"
                           z3="0.86149"
                           zFract="0.06685875"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.46979"
                           xFract="0.57971745"
                           y3="7.49254"
                           yFract="0.58148304"
                           z3="11.59418"
                           zFract="0.8998042"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.67569"
                           xFract="0.44048046"
                           y3="7.83911"
                           yFract="0.60837973"
                           z3="9.08214"
                           zFract="0.70484914"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.66751"
                           xFract="0.59506216"
                           y3="5.24623"
                           yFract="0.40715081"
                           z3="9.4644"
                           zFract="0.73451567"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.63986"
                           xFract="0.43769975"
                           y3="5.40244"
                           yFract="0.419274"
                           z3="11.45226"
                           zFract="0.88879004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.61075"
                           xFract="0.59065711"
                           y3="7.69217"
                           yFract="0.59697598"
                           z3="7.2560"
                           zFract="0.56312558"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.49505"
                           xFract="0.58167783"
                           y3="5.3066"
                           yFract="0.41183602"
                           z3="5.27812"
                           zFract="0.40962574"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32578"
                           xFract="0.41332455"
                           y3="5.61137"
                           yFract="0.4354887"
                           z3="7.40376"
                           zFract="0.57459298"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.47168"
                           xFract="0.57986413"
                           y3="7.17989"
                           yFract="0.55721881"
                           z3="3.07154"
                           zFract="0.23837689"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.68204"
                           xFract="0.44097327"
                           y3="7.57122"
                           yFract="0.58758926"
                           z3="0.88388"
                           zFract="0.06859639"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.43213"
                           xFract="0.57679472"
                           y3="5.21543"
                           yFract="0.40476048"
                           z3="0.57149"
                           zFract="0.04435235"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36577"
                           xFract="0.41642811"
                           y3="5.46663"
                           yFract="0.42425567"
                           z3="3.16006"
                           zFract="0.24524678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.46577"
                           xFract="0.57940546"
                           y3="2.76135"
                           yFract="0.21430359"
                           z3="11.62895"
                           zFract="0.90250264"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.10729"
                           xFract="0.39636792"
                           y3="3.09743"
                           yFract="0.24038617"
                           z3="9.32963"
                           zFract="0.72405641"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.86956"
                           xFract="0.45552637"
                           y3="9.24797"
                           yFract="0.71771892"
                           z3="3.09245"
                           zFract="0.23999968"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.34721"
                           xFract="0.72542076"
                           y3="0.89066"
                           yFract="0.06912258"
                           z3="7.51902"
                           zFract="0.5835381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.60279"
                           xFract="0.90047241"
                           y3="1.03604"
                           yFract="0.08040527"
                           z3="5.42191"
                           zFract="0.42078503"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.69876"
                           xFract="0.75270395"
                           y3="3.08739"
                           yFract="0.23960698"
                           z3="4.98406"
                           zFract="0.38680425"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.81278"
                           xFract="0.91676937"
                           y3="12.12233"
                           yFract="0.94079301"
                           z3="12.14842"
                           zFract="0.94281781"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.46522"
                           xFract="0.73457931"
                           y3="11.76597"
                           yFract="0.91313653"
                           z3="9.82389"
                           zFract="0.76241507"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.8432"
                           xFract="0.91913022"
                           y3="9.4221"
                           yFract="0.73123284"
                           z3="9.95145"
                           zFract="0.77231478"/>
                     <atom elementType="Cu"
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                           x3="9.64689"
                           xFract="0.7486784"
                           y3="9.5393"
                           yFract="0.74032853"
                           z3="11.82981"
                           zFract="0.91809104"/>
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                           xFract="0.90534932"
                           y3="11.72975"
                           yFract="0.91032556"
                           z3="7.62548"
                           zFract="0.59180028"/>
                     <atom elementType="Cu"
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                           x3="9.71239"
                           xFract="0.75376175"
                           y3="11.3846"
                           yFract="0.88353906"
                           z3="5.20223"
                           zFract="0.40373605"/>
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                           xFract="0.90532991"
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                           zFract="0.40395335"/>
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                           xFract="0.74518836"
                           y3="9.58006"
                           yFract="0.74349184"
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                     <atom elementType="Cu"
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                           xFract="0.92069014"
                           y3="11.84508"
                           yFract="0.91927612"
                           z3="3.24121"
                           zFract="0.25154469"/>
                     <atom elementType="Cu"
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                           x3="9.75887"
                           xFract="0.75736898"
                           y3="11.84307"
                           yFract="0.91912013"
                           z3="1.02033"
                           zFract="0.07918604"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.9811"
                           xFract="0.9298324"
                           y3="9.36482"
                           yFract="0.72678744"
                           z3="1.34742"
                           zFract="0.10457093"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.86724"
                           xFract="0.76577939"
                           y3="9.46349"
                           yFract="0.73444505"
                           z3="3.09369"
                           zFract="0.24009592"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.06084"
                           xFract="0.93602088"
                           y3="7.52622"
                           yFract="0.58409688"
                           z3="12.04341"
                           zFract="0.93466817"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.79497"
                           xFract="0.76017064"
                           y3="7.7721"
                           yFract="0.6031792"
                           z3="9.70068"
                           zFract="0.75285295"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.55397"
                           xFract="0.89668358"
                           y3="5.31302"
                           yFract="0.41233427"
                           z3="9.73466"
                           zFract="0.75549008"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.88521"
                           xFract="0.76717401"
                           y3="5.13666"
                           yFract="0.39864728"
                           z3="11.66041"
                           zFract="0.9049442"/>
                     <atom elementType="Cu"
                           id="a50"
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                           xFract="0.91416173"
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                           yFract="0.07855043"
                           z3="1.22097"
                           zFract="0.09475736"/>
                     <atom elementType="Cu"
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                           x3="9.87068"
                           xFract="0.76604636"
                           y3="1.06098"
                           yFract="0.08234082"
                           z3="3.32514"
                           zFract="0.25805835"/>
                     <atom elementType="Cu"
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                           xFract="0.56948247"
                           y3="11.69923"
                           yFract="0.90795695"
                           z3="11.97128"
                           zFract="0.92907028"/>
                     <atom elementType="Cu"
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                           xFract="0.41173979"
                           y3="11.82133"
                           yFract="0.91743292"
                           z3="9.3390"
                           zFract="0.7247836"/>
                     <atom elementType="Cu"
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                           xFract="0.57084838"
                           y3="9.63508"
                           yFract="0.74776185"
                           z3="9.75908"
                           zFract="0.75738528"/>
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                           id="a8"
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                           xFract="0.42371475"
                           y3="9.87698"
                           yFract="0.76653529"
                           z3="11.81502"
                           zFract="0.91694321"/>
                     <atom elementType="Cu"
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                           xFract="0.59108706"
                           y3="11.28641"
                           yFract="0.87591871"
                           z3="7.29467"
                           zFract="0.56612669"/>
                     <atom elementType="Cu"
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                           xFract="0.43864968"
                           y3="11.81104"
                           yFract="0.91663433"
                           z3="5.57496"
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                     <atom elementType="Cu"
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                           xFract="0.6043247"
                           y3="9.28413"
                           yFract="0.72052523"
                           z3="5.11225"
                           zFract="0.39675286"/>
                     <atom elementType="Cu"
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                           xFract="0.39552898"
                           y3="9.85503"
                           yFract="0.76483179"
                           z3="7.18677"
                           zFract="0.55775276"/>
                     <atom elementType="Cu"
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                           xFract="0.59870354"
                           y3="11.93203"
                           yFract="0.92602416"
                           z3="3.10072"
                           zFract="0.2406415"/>
                     <atom elementType="Cu"
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                           xFract="0.40697076"
                           y3="12.03204"
                           yFract="0.93378576"
                           z3="1.28225"
                           zFract="0.0995132"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.92530318"
                           y3="3.54748"
                           yFract="0.27531377"
                           z3="3.1096"
                           zFract="0.24133066"/>
                     <atom elementType="Cu"
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                           xFract="0.5922248"
                           y3="9.54577"
                           yFract="0.74083066"
                           z3="0.86142"
                           zFract="0.06685331"/>
                     <atom elementType="Cu"
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                           xFract="0.5796833"
                           y3="7.49306"
                           yFract="0.58152339"
                           z3="11.59756"
                           zFract="0.90006652"/>
                     <atom elementType="Cu"
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                           xFract="0.44072027"
                           y3="7.83547"
                           yFract="0.60809724"
                           z3="9.08014"
                           zFract="0.70469392"/>
                     <atom elementType="Cu"
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                           xFract="0.5949147"
                           y3="5.24225"
                           yFract="0.40684193"
                           z3="9.47015"
                           zFract="0.73496192"/>
                     <atom elementType="Cu"
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                           xFract="0.43728533"
                           y3="5.40512"
                           yFract="0.41948199"
                           z3="11.45273"
                           zFract="0.88882652"/>
                     <atom elementType="Cu"
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                           xFract="0.59075878"
                           y3="7.69545"
                           yFract="0.59723053"
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                           zFract="0.56361761"/>
                     <atom elementType="Cu"
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                           xFract="0.58171897"
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                           yFract="0.41208515"
                           z3="5.27935"
                           zFract="0.4097212"/>
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                           xFract="0.41308008"
                           y3="5.61137"
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                           z3="7.40434"
                           zFract="0.57463799"/>
                     <atom elementType="Cu"
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                           xFract="0.57975858"
                           y3="7.18714"
                           yFract="0.55778147"
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                           zFract="0.23878046"/>
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                           xFract="0.44091662"
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                           xFract="0.57692588"
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                           yFract="0.40468209"
                           z3="0.57377"
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                           xFract="0.41633963"
                           y3="5.46713"
                           yFract="0.42429448"
                           z3="3.16138"
                           zFract="0.24534922"/>
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                           xFract="0.57939926"
                           y3="2.76572"
                           yFract="0.21464273"
                           z3="11.62347"
                           zFract="0.90207735"/>
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                           xFract="0.39628488"
                           y3="3.09934"
                           yFract="0.2405344"
                           z3="9.32968"
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                           xFract="0.45565676"
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                           yFract="0.71828158"
                           z3="3.08891"
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                     <atom elementType="Cu"
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                           xFract="0.72575137"
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                           yFract="0.06941128"
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                           zFract="0.58338599"/>
                     <atom elementType="Cu"
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                           xFract="0.90038083"
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                           zFract="0.42057627"/>
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                           xFract="0.75298954"
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                           yFract="0.23974978"
                           z3="4.98373"
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                           xFract="0.91690596"
                           y3="12.1224"
                           yFract="0.94079844"
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                           xFract="0.73397474"
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                           z3="9.82663"
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                           xFract="0.91934053"
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                           xFract="0.74859148"
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                           xFract="0.90525696"
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                           yFract="0.91011912"
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                           xFract="0.90558757"
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                           xFract="0.74506962"
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                           xFract="0.75753506"
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                           xFract="0.92978583"
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                           xFract="0.7655745"
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                           xFract="0.93579349"
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                           xFract="0.37953624"
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               <molecule id="calculation.position.293">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.92018"
                           xFract="0.07141357"
                           y3="1.50909"
                           yFract="0.11711786"
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                           yFract="0.25080275"
                           z3="0.7809"
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                           xFract="0.92801248"
                           y3="1.00748"
                           yFract="0.07818878"
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                           yFract="0.08247586"
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                           y3="11.69362"
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                     <atom elementType="Cu"
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                           z3="9.34113"
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                           xFract="0.57073196"
                           y3="9.63225"
                           yFract="0.74754222"
                           z3="9.75677"
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                           xFract="0.42389014"
                           y3="9.87103"
                           yFract="0.76607352"
                           z3="11.81242"
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                           xFract="0.59111655"
                           y3="11.28478"
                           yFract="0.87579221"
                           z3="7.2900"
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                           xFract="0.43847817"
                           y3="11.81371"
                           yFract="0.91684155"
                           z3="5.57201"
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                           xFract="0.60422381"
                           y3="9.28707"
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                           z3="5.11429"
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                           xFract="0.39559106"
                           y3="9.85371"
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                           zFract="0.55799722"/>
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                           y3="11.93469"
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                           yFract="0.93362666"
                           z3="1.28287"
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                           x3="11.92475"
                           xFract="0.92545917"
                           y3="3.54277"
                           yFract="0.27494824"
                           z3="3.1127"
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                           y3="9.54798"
                           yFract="0.74100217"
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                           y3="7.83171"
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                           z3="9.47592"
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                           z3="9.32981"
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                           x3="9.35575"
                           xFract="0.72608353"
                           y3="0.89806"
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                           z3="7.51512"
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                           xFract="0.90027606"
                           y3="1.04483"
                           yFract="0.08108744"
                           z3="5.41673"
                           zFract="0.42038302"/>
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                           xFract="0.75327359"
                           y3="3.09105"
                           yFract="0.23989103"
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                           xFract="0.91703712"
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                           yFract="0.94079223"
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                           xFract="0.90583902"
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                           xFract="0.92054501"
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               <molecule id="calculation.position.294">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="0.91433"
                           xFract="0.07095957"
                           y3="1.50751"
                           yFract="0.11699524"
                           z3="3.66054"
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                           x3="9.93174"
                           xFract="0.77078512"
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                           yFract="0.25038988"
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                     <atom elementType="Cu"
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                           x3="11.9593"
                           xFract="0.92814053"
                           y3="1.00288"
                           yFract="0.07783178"
                           z3="1.22493"
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                     <atom elementType="Cu"
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                           x3="9.87421"
                           xFract="0.76632032"
                           y3="1.06464"
                           yFract="0.08262486"
                           z3="3.32997"
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                     <atom elementType="Cu"
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                           xFract="0.5703253"
                           y3="11.68813"
                           yFract="0.9070955"
                           z3="11.97421"
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                     <atom elementType="Cu"
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                           xFract="0.41154887"
                           y3="11.81413"
                           yFract="0.91687414"
                           z3="9.34327"
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                     <atom elementType="Cu"
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                           x3="7.35253"
                           xFract="0.5706171"
                           y3="9.62949"
                           yFract="0.74732802"
                           z3="9.75445"
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                     <atom elementType="Cu"
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                           xFract="0.42405312"
                           y3="9.86493"
                           yFract="0.76560011"
                           z3="11.80995"
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                     <atom elementType="Cu"
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                           xFract="0.59114759"
                           y3="11.28325"
                           yFract="0.87567347"
                           z3="7.2854"
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                     <atom elementType="Cu"
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                           xFract="0.43830355"
                           y3="11.8164"
                           yFract="0.91705031"
                           z3="5.56901"
                           zFract="0.43220121"/>
                     <atom elementType="Cu"
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                           x3="7.78424"
                           xFract="0.60412137"
                           y3="9.29002"
                           yFract="0.72098234"
                           z3="5.11629"
                           zFract="0.3970664"/>
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                           xFract="0.39565548"
                           y3="9.85235"
                           yFract="0.7646238"
                           z3="7.1931"
                           zFract="0.55824402"/>
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                           xFract="0.5978351"
                           y3="11.93723"
                           yFract="0.92642772"
                           z3="3.10612"
                           zFract="0.24106059"/>
                     <atom elementType="Cu"
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                           xFract="0.407372"
                           y3="12.0279"
                           yFract="0.93346446"
                           z3="1.28344"
                           zFract="0.09960555"/>
                     <atom elementType="Cu"
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                           xFract="0.92561051"
                           y3="3.53802"
                           yFract="0.2745796"
                           z3="3.11582"
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                     <atom elementType="Cu"
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                           zFract="0.90058262"/>
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                           y3="7.82783"
                           yFract="0.60750431"
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                     <atom elementType="Cu"
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                           y3="5.23437"
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                           z3="9.48174"
                           zFract="0.7358614"/>
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                           y3="5.41078"
                           yFract="0.41992125"
                           z3="11.45329"
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                     <atom elementType="Cu"
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                           y3="7.70189"
                           yFract="0.59773033"
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                           y3="5.61111"
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                           y3="5.2124"
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                           zFract="0.04489716"/>
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                           xFract="0.41616579"
                           y3="5.46811"
                           yFract="0.42437054"
                           z3="3.16397"
                           zFract="0.24555023"/>
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                           xFract="0.57940314"
                           y3="2.77489"
                           yFract="0.2153544"
                           z3="11.6127"
                           zFract="0.90124151"/>
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                           xFract="0.39614441"
                           y3="3.10303"
                           yFract="0.24082078"
                           z3="9.33002"
                           zFract="0.72408667"/>
                     <atom elementType="Cu"
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                           xFract="0.45591286"
                           y3="9.27012"
                           yFract="0.71943794"
                           z3="3.08166"
                           zFract="0.23916229"/>
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                           xFract="0.7264157"
                           y3="0.90169"
                           yFract="0.0699786"
                           z3="7.5132"
                           zFract="0.58308642"/>
                     <atom elementType="Cu"
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                           xFract="0.90015732"
                           y3="1.04945"
                           yFract="0.08144599"
                           z3="5.41444"
                           zFract="0.4202053"/>
                     <atom elementType="Cu"
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                           xFract="0.75355453"
                           y3="3.09286"
                           yFract="0.2400315"
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                           xFract="0.91716129"
                           y3="12.12208"
                           yFract="0.94077361"
                           z3="12.1542"
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                           xFract="0.73285253"
                           y3="11.75826"
                           yFract="0.91253817"
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                           zFract="0.91801033"/>
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                           y3="11.72217"
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                           y3="11.36942"
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                     <atom elementType="Cu"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="7.20881"
                           yFract="0.55946324"
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                           xFract="0.44069311"
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                           xFract="0.57941322"
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                           zFract="0.90083174"/>
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                           yFract="0.24095659"
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                           xFract="0.45603626"
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                           yFract="0.72002931"
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                           xFract="0.90002694"
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                           yFract="0.08181619"
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                           xFract="0.75383082"
                           y3="3.09468"
                           yFract="0.24017275"
                           z3="4.98332"
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                     <atom elementType="Cu"
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                           xFract="0.91728003"
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                           yFract="0.94074334"
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                           zFract="0.9433991"/>
                     <atom elementType="Cu"
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                           xFract="0.73233643"
                           y3="11.75509"
                           yFract="0.91229215"
                           z3="9.83731"
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                           xFract="0.91992648"
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                           yFract="0.73243267"
                           z3="9.95516"
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                           y3="9.55524"
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                           xFract="0.90506139"
                           y3="11.71995"
                           yFract="0.909565"
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                           xFract="0.75412728"
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                           y3="9.34979"
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                           xFract="0.93506319"
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                     <bond atomRefs2="a81 a157" order="S"/>
                     <bond atomRefs2="a81 a146" order="S"/>
                     <bond atomRefs2="a82 a154" order="S"/>
                     <bond atomRefs2="a83 a109" order="S"/>
                     <bond atomRefs2="a84 a157" order="S"/>
                     <bond atomRefs2="a84 a143" order="S"/>
                     <bond atomRefs2="a85 a115" order="S"/>
                     <bond atomRefs2="a85 a131" order="S"/>
                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a87 a155" order="S"/>
                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
                     <bond atomRefs2="a90 a151" order="S"/>
                     <bond atomRefs2="a91 a151" order="S"/>
                     <bond atomRefs2="a92 a131" order="S"/>
                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162/rA:162CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4OO4O4O4O4O1O1O4O4OO1O4O4O4O1O4O1O4O4OO1O4O4OO4OO4O4O4O4O4OO4O4OO4OO4OO4O4OO4O4O4O4O4O4O1OO4/rB:;;;;;;s5;;s9;;s10;;;;;;s7;;;s11s18;;;;;;;;;s24;;;s4;;;;;;;;s9;;;;;;s36;;s48;;s11;;s19;s44;;;s52;;;;s28;;;;;;;;;;;;s12;;;;;s71;;;;;;;;;;;;;;;;;;;;;;;;s76;;;s1;;;s67;s68s83s86s106;s28s49;s54s55s56s57;s101s104;s50s51s52s53;s22s33s57s96;s70s77s78s85;s46s47s48s49;s71;s32;s75s103s104s105;s42s43s44s45;s17s37;s80;s38s39s40s41;s11s24s45s51;s1s93s94s95;s38;s19s53s59s89;s43;s58s59s60s61;s28s29s63s64;s85s92;s93;s96s97s100s101;s24s25s26s27;s20s78;s34s35s36s37;s36s50;s21s22s23s65;s27s90s95s99;s67s87s88s98;s17s18s19s20;s23s29s75s76;s84s107;s69s72s73s74;s13s14s16s30;s25s81;s66s99s102s107;s13s39;s31s32s33s62;s15s52;s89s90s91s92;s2s3s4s15;s9s35;s71s76s82s108;s12s18s87s102;s5s6s7s8;s79s80s81s84;s30s65s73s106;s9s10s11s12;s68;s48s62;s7s21s41s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.90266"
                           xFract="0.07005388"
                           y3="1.50427"
                           yFract="0.11674379"
                           z3="3.6659"
                           zFract="0.28450414"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.92485"
                           xFract="0.7702504"
                           y3="3.21578"
                           yFract="0.24957111"
                           z3="0.79098"
                           zFract="0.06138659"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.96258"
                           xFract="0.92839509"
                           y3="0.99388"
                           yFract="0.0771333"
                           z3="1.22886"
                           zFract="0.09536969"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.87813"
                           xFract="0.76662454"
                           y3="1.06898"
                           yFract="0.08296168"
                           z3="3.3340"
                           zFract="0.25874596"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.36001"
                           xFract="0.57119761"
                           y3="11.67755"
                           yFract="0.90627441"
                           z3="11.97745"
                           zFract="0.92954913"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.30029"
                           xFract="0.41134632"
                           y3="11.80712"
                           yFract="0.91633011"
                           z3="9.34759"
                           zFract="0.72545025"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.34961"
                           xFract="0.57039049"
                           y3="9.62417"
                           yFract="0.74691514"
                           z3="9.74979"
                           zFract="0.7566643"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.4678"
                           xFract="0.42434648"
                           y3="9.85236"
                           yFract="0.76462458"
                           z3="11.80536"
                           zFract="0.91619352"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.61799"
                           xFract="0.59121899"
                           y3="11.28051"
                           yFract="0.87546082"
                           z3="7.27649"
                           zFract="0.56471577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.64309"
                           xFract="0.43795043"
                           y3="11.82175"
                           yFract="0.91746552"
                           z3="5.56286"
                           zFract="0.43172392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.78155"
                           xFract="0.6039126"
                           y3="9.29592"
                           yFract="0.72144023"
                           z3="5.12016"
                           zFract="0.39736674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.09987"
                           xFract="0.39579207"
                           y3="9.84957"
                           yFract="0.76440805"
                           z3="7.1995"
                           zFract="0.55874071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.69171"
                           xFract="0.59694028"
                           y3="11.94191"
                           yFract="0.92679093"
                           z3="3.11122"
                           zFract="0.24145639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.25439"
                           xFract="0.4077841"
                           y3="12.02367"
                           yFract="0.93313618"
                           z3="1.28444"
                           zFract="0.09968316"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.93041"
                           xFract="0.92589843"
                           y3="3.52834"
                           yFract="0.27382835"
                           z3="3.12205"
                           zFract="0.24229689"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.62652"
                           xFract="0.59188099"
                           y3="9.55489"
                           yFract="0.74153844"
                           z3="0.86164"
                           zFract="0.06687039"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.46771"
                           xFract="0.57955602"
                           y3="7.49471"
                           yFract="0.58165145"
                           z3="11.61062"
                           zFract="0.90108008"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.69089"
                           xFract="0.4416601"
                           y3="7.81967"
                           yFract="0.60687103"
                           z3="9.07329"
                           zFract="0.7041623"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.65759"
                           xFract="0.59429228"
                           y3="5.22664"
                           yFract="0.40563047"
                           z3="9.49345"
                           zFract="0.73677019"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.61371"
                           xFract="0.4356703"
                           y3="5.41677"
                           yFract="0.42038613"
                           z3="11.45342"
                           zFract="0.88888007"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.61722"
                           xFract="0.59115924"
                           y3="7.70809"
                           yFract="0.5982115"
                           z3="7.28821"
                           zFract="0.56562534"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.49773"
                           xFract="0.58188582"
                           y3="5.32259"
                           yFract="0.41307698"
                           z3="5.28429"
                           zFract="0.41010458"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30941"
                           xFract="0.4120541"
                           y3="5.61053"
                           yFract="0.4354235"
                           z3="7.40702"
                           zFract="0.57484598"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.46492"
                           xFract="0.5793395"
                           y3="7.21597"
                           yFract="0.56001892"
                           z3="3.09694"
                           zFract="0.24034814"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.67719"
                           xFract="0.44059687"
                           y3="7.57018"
                           yFract="0.58750854"
                           z3="0.8885"
                           zFract="0.06895494"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.44091"
                           xFract="0.57747612"
                           y3="5.21042"
                           yFract="0.40437166"
                           z3="0.58349"
                           zFract="0.04528365"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36031"
                           xFract="0.41600436"
                           y3="5.46911"
                           yFract="0.42444814"
                           z3="3.16639"
                           zFract="0.24573804"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.46606"
                           xFract="0.57942797"
                           y3="2.78458"
                           yFract="0.21610643"
                           z3="11.60221"
                           zFract="0.9004274"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.10308"
                           xFract="0.39604119"
                           y3="3.10646"
                           yFract="0.24108697"
                           z3="9.33075"
                           zFract="0.72414333"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.87767"
                           xFract="0.45615578"
                           y3="9.28546"
                           yFract="0.72062845"
                           z3="3.07428"
                           zFract="0.23858954"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.36854"
                           xFract="0.72707614"
                           y3="0.90876"
                           yFract="0.07052729"
                           z3="7.50946"
                           zFract="0.58279617"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.59522"
                           xFract="0.89988492"
                           y3="1.05911"
                           yFract="0.08219569"
                           z3="5.41044"
                           zFract="0.41989487"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.71677"
                           xFract="0.75410167"
                           y3="3.09654"
                           yFract="0.2403171"
                           z3="4.98332"
                           zFract="0.38674682"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.82081"
                           xFract="0.91739257"
                           y3="12.12114"
                           yFract="0.94070066"
                           z3="12.15751"
                           zFract="0.94352327"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.43007"
                           xFract="0.73185138"
                           y3="11.75163"
                           yFract="0.91202363"
                           z3="9.84172"
                           zFract="0.76379882"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.85579"
                           xFract="0.9201073"
                           y3="9.44177"
                           yFract="0.7327594"
                           z3="9.95623"
                           zFract="0.77268575"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.6414"
                           xFract="0.74825234"
                           y3="9.55923"
                           yFract="0.74187526"
                           z3="11.82822"
                           zFract="0.91796764"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="11.66145"
                           xFract="0.90502491"
                           y3="11.71791"
                           yFract="0.90940668"
                           z3="7.61039"
                           zFract="0.59062917"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.7182"
                           xFract="0.75421265"
                           y3="11.35967"
                           yFract="0.88160429"
                           z3="5.22854"
                           zFract="0.40577792"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="11.68123"
                           xFract="0.90656"
                           y3="9.46007"
                           yFract="0.73417963"
                           z3="5.20607"
                           zFract="0.40403407"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="9.59434"
                           xFract="0.74460009"
                           y3="9.55285"
                           yFract="0.74138012"
                           z3="7.35647"
                           zFract="0.57092288"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="11.85819"
                           xFract="0.92029356"
                           y3="11.85642"
                           yFract="0.9201562"
                           z3="3.24406"
                           zFract="0.25176587"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="9.77099"
                           xFract="0.75830959"
                           y3="11.85789"
                           yFract="0.92027028"
                           z3="1.0192"
                           zFract="0.07909834"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.97627"
                           xFract="0.92945755"
                           y3="9.34663"
                           yFract="0.72537575"
                           z3="1.33097"
                           zFract="0.10329427"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.85413"
                           xFract="0.76476194"
                           y3="9.47206"
                           yFract="0.73511015"
                           z3="3.10389"
                           zFract="0.24088752"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.04515"
                           xFract="0.9348032"
                           y3="7.53626"
                           yFract="0.58487607"
                           z3="12.06672"
                           zFract="0.93647721"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.8069"
                           xFract="0.7610965"
                           y3="7.77462"
                           yFract="0.60337478"
                           z3="9.69934"
                           zFract="0.75274896"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.57374"
                           xFract="0.89821789"
                           y3="5.32386"
                           yFract="0.41317554"
                           z3="9.71932"
                           zFract="0.75429957"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.89214"
                           xFract="0.76771183"
                           y3="5.12792"
                           yFract="0.39796898"
                           z3="11.69662"
                           zFract="0.9077544"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.78288"
                           xFract="0.91444888"
                           y3="7.17344"
                           yFract="0.55671824"
                           z3="7.66736"
                           zFract="0.59505051"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.74632"
                           xFract="0.75639499"
                           y3="7.47528"
                           yFract="0.58014352"
                           z3="5.31995"
                           zFract="0.41287209"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.51673"
                           xFract="0.89379344"
                           y3="5.41356"
                           yFract="0.420137"
                           z3="5.37625"
                           zFract="0.41724144"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.44633"
                           xFract="0.73311329"
                           y3="5.16042"
                           yFract="0.40049125"
                           z3="7.52271"
                           zFract="0.58382448"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.01685"
                           xFract="0.93260689"
                           y3="7.60593"
                           yFract="0.59028304"
                           z3="3.24938"
                           zFract="0.25217875"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.66527"
                           xFract="0.75010484"
                           y3="7.29244"
                           yFract="0.56595362"
                           z3="1.16418"
                           zFract="0.09034999"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="12.38273"
                           xFract="0.9610022"
                           y3="5.51051"
                           yFract="0.42766113"
                           z3="1.0938"
                           zFract="0.08488792"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="9.85131"
                           xFract="0.76454309"
                           y3="5.53406"
                           yFract="0.4294888"
                           z3="3.35639"
                           zFract="0.26048361"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="12.02851"
                           xFract="0.9335118"
                           y3="3.12126"
                           yFract="0.24223558"
                           z3="11.78591"
                           zFract="0.91468404"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="9.55134"
                           xFract="0.74126293"
                           y3="2.81147"
                           yFract="0.21819331"
                           z3="9.67292"
                           zFract="0.75069855"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="11.70739"
                           xFract="0.90859024"
                           y3="1.0020"
                           yFract="0.07776348"
                           z3="9.90364"
                           zFract="0.76860433"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.31821"
                           xFract="0.72317012"
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                           xFract="0.92603425"
                           y3="3.52343"
                           yFract="0.27344729"
                           z3="3.12515"
                           zFract="0.24253747"/>
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                           xFract="0.59178631"
                           y3="9.55729"
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                           z3="0.86182"
                           zFract="0.06688436"/>
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                           xFract="0.57952343"
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                           yFract="0.5816724"
                           z3="11.6137"
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                           xFract="0.44189215"
                           y3="7.81539"
                           yFract="0.60653887"
                           z3="9.07189"
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                     <atom elementType="Cu"
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                           xFract="0.59412853"
                           y3="5.22285"
                           yFract="0.40533633"
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                           zFract="0.73722886"/>
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                           xFract="0.43527527"
                           y3="5.41986"
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                           z3="11.45336"
                           zFract="0.88887541"/>
                     <atom elementType="Cu"
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                           xFract="0.59125469"
                           y3="7.71107"
                           yFract="0.59844277"
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                           zFract="0.56613212"/>
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                           xFract="0.58192928"
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                           yFract="0.41332067"
                           z3="5.28549"
                           zFract="0.41019771"/>
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                           xFract="0.41178868"
                           y3="5.61014"
                           yFract="0.43539324"
                           z3="7.40774"
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                           xFract="0.57923317"
                           y3="7.2231"
                           yFract="0.56057227"
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                           zFract="0.24072532"/>
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                           xFract="0.44048977"
                           y3="7.57032"
                           yFract="0.58751941"
                           z3="0.88922"
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                     <atom elementType="Cu"
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                           xFract="0.57761815"
                           y3="5.20946"
                           yFract="0.40429716"
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                           zFract="0.04548388"/>
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                           xFract="0.41593064"
                           y3="5.46965"
                           yFract="0.42449005"
                           z3="3.16748"
                           zFract="0.24582263"/>
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                           xFract="0.5794466"
                           y3="2.78961"
                           yFract="0.21649679"
                           z3="11.59706"
                           zFract="0.90002772"/>
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                           xFract="0.39600394"
                           y3="3.10805"
                           yFract="0.24121037"
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                           xFract="0.45626986"
                           y3="9.29328"
                           yFract="0.72123535"
                           z3="3.07056"
                           zFract="0.23830084"/>
                     <atom elementType="Cu"
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                           xFract="0.72740365"
                           y3="0.91217"
                           yFract="0.07079193"
                           z3="7.50767"
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                     <atom elementType="Cu"
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                           xFract="0.89973281"
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                           xFract="0.75436476"
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                           yFract="0.24046378"
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                           xFract="0.91750044"
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                           yFract="0.94064788"
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                           zFract="0.94363968"/>
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                           xFract="0.7313966"
                           y3="11.74789"
                           yFract="0.91173337"
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                           zFract="0.7641729"/>
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                           xFract="0.92028192"
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                           yFract="0.73309622"
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                           xFract="0.74816852"
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                           xFract="0.90500473"
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                           xFract="0.75429336"
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                           xFract="0.90678662"
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                           xFract="0.74448911"
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                           xFract="0.75852379"
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                           yFract="0.92047594"
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                           xFract="0.92933881"
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                     <bond atomRefs2="a78 a135" order="S"/>
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                     <bond atomRefs2="a80 a157" order="S"/>
                     <bond atomRefs2="a80 a122" order="S"/>
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                     <bond atomRefs2="a85 a115" order="S"/>
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                     <bond atomRefs2="a86 a109" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
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                     <bond atomRefs2="a88 a140" order="S"/>
                     <bond atomRefs2="a89 a151" order="S"/>
                     <bond atomRefs2="a89 a127" order="S"/>
                     <bond atomRefs2="a90 a139" order="S"/>
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                     <bond atomRefs2="a91 a151" order="S"/>
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                     <bond atomRefs2="a92 a151" order="S"/>
                     <bond atomRefs2="a93 a132" order="S"/>
                     <bond atomRefs2="a93 a125" order="S"/>
                     <bond atomRefs2="a94 a125" order="S"/>
                     <bond atomRefs2="a95 a139" order="S"/>
                     <bond atomRefs2="a95 a125" order="S"/>
                     <bond atomRefs2="a96 a114" order="S"/>
                     <bond atomRefs2="a96 a133" order="S"/>
                     <bond atomRefs2="a97 a133" order="S"/>
                     <bond atomRefs2="a98 a140" order="S"/>
                     <bond atomRefs2="a99 a139" order="S"/>
                     <bond atomRefs2="a99 a147" order="S"/>
                     <bond atomRefs2="a100 a133" order="S"/>
                     <bond atomRefs2="a101 a133" order="S"/>
                     <bond atomRefs2="a101 a112" order="S"/>
                     <bond atomRefs2="a102 a155" order="S"/>
                     <bond atomRefs2="a102 a147" order="S"/>
                     <bond atomRefs2="a103 a119" order="S"/>
                     <bond atomRefs2="a104 a119" order="S"/>
                     <bond atomRefs2="a104 a112" order="S"/>
                     <bond atomRefs2="a105 a119" order="S"/>
                     <bond atomRefs2="a106 a158" order="S"/>
                     <bond atomRefs2="a106 a109" order="S"/>
                     <bond atomRefs2="a107 a147" order="S"/>
                     <bond atomRefs2="a107 a143" order="S"/>
                     <bond atomRefs2="a108 a154" order="S"/>
                  </bondArray>
                  <formula concise="Cu108O54">
                     <atomArray count="108 54" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">7726.935599999991</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.89118"
                           xFract="0.06916293"
                           y3="1.50104"
                           yFract="0.11649311"
                           z3="3.6708"
                           zFract="0.28488442"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="9.91748"
                           xFract="0.76967843"
                           y3="3.20544"
                           yFract="0.24876864"
                           z3="0.79759"
                           zFract="0.06189958"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="11.96581"
                           xFract="0.92864576"
                           y3="0.98519"
                           yFract="0.07645889"
                           z3="1.23276"
                           zFract="0.09567237"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="9.88243"
                           xFract="0.76695826"
                           y3="1.07398"
                           yFract="0.08334973"
                           z3="3.33722"
                           zFract="0.25899586"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.37157"
                           xFract="0.57209477"
                           y3="11.66748"
                           yFract="0.90549289"
                           z3="11.98097"
                           zFract="0.92982231"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.29752"
                           xFract="0.41113134"
                           y3="11.80032"
                           yFract="0.91580237"
                           z3="9.35193"
                           zFract="0.72578707"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.34681"
                           xFract="0.57017318"
                           y3="9.61911"
                           yFract="0.74652245"
                           z3="9.74507"
                           zFract="0.75629798"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.47108"
                           xFract="0.42460103"
                           y3="9.83941"
                           yFract="0.76361955"
                           z3="11.80116"
                           zFract="0.91586756"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.61908"
                           xFract="0.59130359"
                           y3="11.27824"
                           yFract="0.87528465"
                           z3="7.2680"
                           zFract="0.56405688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.63856"
                           xFract="0.43759886"
                           y3="11.82694"
                           yFract="0.9178683"
                           z3="5.55661"
                           zFract="0.43123887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="7.77881"
                           xFract="0.60369996"
                           y3="9.30179"
                           yFract="0.72189579"
                           z3="5.12382"
                           zFract="0.39765079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.10183"
                           xFract="0.39594418"
                           y3="9.84676"
                           yFract="0.76418997"
                           z3="7.20585"
                           zFract="0.55923352"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.67988"
                           xFract="0.59602217"
                           y3="11.94611"
                           yFract="0.92711688"
                           z3="3.11603"
                           zFract="0.24182968"/>
                     <atom elementType="Cu"
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                           x3="5.25971"
                           xFract="0.40819697"
                           y3="12.01948"
                           yFract="0.932811"
                           z3="1.28516"
                           zFract="0.09973904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="11.93382"
                           xFract="0.92616308"
                           y3="3.51845"
                           yFract="0.2730608"
                           z3="3.12822"
                           zFract="0.24277573"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="7.62404"
                           xFract="0.59168852"
                           y3="9.55974"
                           yFract="0.74191484"
                           z3="0.86205"
                           zFract="0.06690221"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.46685"
                           xFract="0.57948928"
                           y3="7.49518"
                           yFract="0.58168792"
                           z3="11.6167"
                           zFract="0.90155194"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="5.69686"
                           xFract="0.44212343"
                           y3="7.81096"
                           yFract="0.60619506"
                           z3="9.07063"
                           zFract="0.70395587"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.65331"
                           xFract="0.59396012"
                           y3="5.21911"
                           yFract="0.40504608"
                           z3="9.50529"
                           zFract="0.73768907"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.60356"
                           xFract="0.43488257"
                           y3="5.42298"
                           yFract="0.42086807"
                           z3="11.45322"
                           zFract="0.88886454"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.61965"
                           xFract="0.59134782"
                           y3="7.71395"
                           yFract="0.59866628"
                           z3="7.30127"
                           zFract="0.5666389"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.49886"
                           xFract="0.58197352"
                           y3="5.32884"
                           yFract="0.41356203"
                           z3="5.28666"
                           zFract="0.41028852"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30255"
                           xFract="0.41152171"
                           y3="5.60968"
                           yFract="0.43535754"
                           z3="7.40847"
                           zFract="0.57495851"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.46217"
                           xFract="0.57912607"
                           y3="7.23018"
                           yFract="0.56112173"
                           z3="3.10657"
                           zFract="0.24109551"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.67427"
                           xFract="0.44037026"
                           y3="7.57061"
                           yFract="0.58754191"
                           z3="0.88985"
                           zFract="0.06905972"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="7.4446"
                           xFract="0.5777625"
                           y3="5.20851"
                           yFract="0.40422343"
                           z3="0.58873"
                           zFract="0.04569031"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35849"
                           xFract="0.41586312"
                           y3="5.47024"
                           yFract="0.42453584"
                           z3="3.16849"
                           zFract="0.24590101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.46661"
                           xFract="0.57947065"
                           y3="2.79475"
                           yFract="0.2168957"
                           z3="11.59198"
                           zFract="0.89963347"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.10227"
                           xFract="0.39597833"
                           y3="3.10956"
                           yFract="0.24132756"
                           z3="9.33192"
                           zFract="0.72423413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.88055"
                           xFract="0.45637929"
                           y3="9.30118"
                           yFract="0.72184845"
                           z3="3.06683"
                           zFract="0.23801136"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="9.37693"
                           xFract="0.72772728"
                           y3="0.91549"
                           yFract="0.07104959"
                           z3="7.50595"
                           zFract="0.58252376"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="11.59118"
                           xFract="0.89957138"
                           y3="1.06923"
                           yFract="0.08298109"
                           z3="5.40711"
                           zFract="0.41963643"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="9.72345"
                           xFract="0.75462009"
                           y3="3.10038"
                           yFract="0.24061512"
                           z3="4.98341"
                           zFract="0.38675381"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="11.82351"
                           xFract="0.91760211"
                           y3="12.11963"
                           yFract="0.94058347"
                           z3="12.16041"
                           zFract="0.94374833"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.41874"
                           xFract="0.73097208"
                           y3="11.74386"
                           yFract="0.91142061"
                           z3="9.85177"
                           zFract="0.76457879"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.86019"
                           xFract="0.92044878"
                           y3="9.45058"
                           yFract="0.73344313"
                           z3="9.95853"
                           zFract="0.77286424"/>
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                           xFract="0.74808315"
                           y3="9.56716"
                           yFract="0.7424907"
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                           zFract="0.91793815"/>
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                           yFract="0.90913349"
                           z3="7.60575"
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                           yFract="0.88087865"
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                           y3="11.86036"
                           yFract="0.92046197"
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                           zFract="0.25179769"/>
                     <atom elementType="Cu"
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                           xFract="0.75874187"
                           y3="11.86312"
                           yFract="0.92067617"
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                           zFract="0.07912318"/>
                     <atom elementType="Cu"
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                           xFract="0.92920687"
                           y3="9.34105"
                           yFract="0.72494269"
                           z3="1.32524"
                           zFract="0.10284958"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.84898"
                           xFract="0.76436226"
                           y3="9.47575"
                           yFract="0.73539653"
                           z3="3.10772"
                           zFract="0.24118476"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="12.03812"
                           xFract="0.93425762"
                           y3="7.53964"
                           yFract="0.58513839"
                           z3="12.07504"
                           zFract="0.93712292"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.81164"
                           xFract="0.76146437"
                           y3="7.77506"
                           yFract="0.60340892"
                           z3="9.69914"
                           zFract="0.75273344"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.58242"
                           xFract="0.89889153"
                           y3="5.32794"
                           yFract="0.41349218"
                           z3="9.71284"
                           zFract="0.75379667"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="9.89517"
                           xFract="0.76794698"
                           y3="5.12544"
                           yFract="0.39777651"
                           z3="11.71076"
                           zFract="0.90885178"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.78274"
                           xFract="0.91443802"
                           y3="7.17182"
                           yFract="0.55659251"
                           z3="7.66681"
                           zFract="0.59500783"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="9.75077"
                           xFract="0.75674035"
                           y3="7.48928"
                           yFract="0.58123003"
                           z3="5.31887"
                           zFract="0.41278828"/>
                     <atom elementType="Cu"
                           id="a52"
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                           xFract="0.89381595"
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                           zFract="0.92996588"/>
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                           xFract="0.41101959"
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                           yFract="0.91554549"
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                     <atom elementType="Cu"
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                           xFract="0.57006919"
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                           yFract="0.74633308"
                           z3="9.74269"
                           zFract="0.75611328"/>
                     <atom elementType="Cu"
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                           xFract="0.42471512"
                           y3="9.83283"
                           yFract="0.76310889"
                           z3="11.79917"
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                     <atom elementType="Cu"
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                           xFract="0.59135248"
                           y3="11.2773"
                           yFract="0.8752117"
                           z3="7.26394"
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                           xFract="0.43742657"
                           y3="11.82943"
                           yFract="0.91806155"
                           z3="5.55346"
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                           xFract="0.60359208"
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                           yFract="0.72212318"
                           z3="5.12557"
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                     <atom elementType="Cu"
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                           xFract="0.396028"
                           y3="9.84536"
                           yFract="0.76408132"
                           z3="7.20897"
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                     <atom elementType="Cu"
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                           xFract="0.59555574"
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                           yFract="0.92726511"
                           z3="3.11833"
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                           xFract="0.40840186"
                           y3="12.01742"
                           yFract="0.93265113"
                           z3="1.2854"
                           zFract="0.09975767"/>
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                           xFract="0.9262857"
                           y3="3.51342"
                           yFract="0.27267043"
                           z3="3.13127"
                           zFract="0.24301243"/>
                     <atom elementType="Cu"
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                           xFract="0.59158763"
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                           yFract="0.74210809"
                           z3="0.86232"
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                           xFract="0.5794528"
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                           yFract="0.58169801"
                           z3="11.6196"
                           zFract="0.90177701"/>
                     <atom elementType="Cu"
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                           xFract="0.44235547"
                           y3="7.8064"
                           yFract="0.60584117"
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                           xFract="0.5937886"
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                           yFract="0.40476048"
                           z3="9.51123"
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                     <atom elementType="Cu"
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                           xFract="0.43449143"
                           y3="5.42613"
                           yFract="0.42111254"
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                     <atom elementType="Cu"
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                           xFract="0.5914363"
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                           yFract="0.59888126"
                           z3="7.30778"
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                     <atom elementType="Cu"
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                           yFract="0.41379951"
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                           xFract="0.41125396"
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                     <atom elementType="Cu"
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                           xFract="0.44023677"
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                           xFract="0.57790762"
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                           xFract="0.41580258"
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                           xFract="0.57949704"
                           y3="2.79999"
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                           xFract="0.39596281"
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                           xFract="0.45648251"
                           y3="9.30914"
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                           xFract="0.89940297"
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                           xFract="0.91769989"
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                           xFract="0.73057628"
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               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">12.885225404</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           x3="0.88008"
                           xFract="0.06830148"
                           y3="1.49799"
                           yFract="0.11625641"
                           z3="3.67511"
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                     <atom elementType="Cu"
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                           xFract="0.76906066"
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                           yFract="0.24799178"
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                           zFract="0.06239084"/>
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                           x3="11.96897"
                           xFract="0.92889101"
                           y3="0.97685"
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                           zFract="0.09597193"/>
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                           x3="9.88705"
                           xFract="0.76731681"
                           y3="1.07959"
                           yFract="0.08378511"
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                     <atom elementType="Cu"
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                           y3="11.65792"
                           yFract="0.90475096"
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                           y3="11.79376"
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                           xFract="0.56996907"
                           y3="9.61429"
                           yFract="0.74614838"
                           z3="9.74028"
                           zFract="0.75592624"/>
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                           y3="9.82622"
                           yFract="0.7625959"
                           z3="11.79722"
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                           xFract="0.59140448"
                           y3="11.27649"
                           yFract="0.87514883"
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                           xFract="0.43725894"
                           y3="11.83183"
                           yFract="0.91824781"
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                           xFract="0.6034842"
                           y3="9.30763"
                           yFract="0.72234902"
                           z3="5.12726"
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                           y3="9.84399"
                           yFract="0.76397499"
                           z3="7.21203"
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                           y3="11.94982"
                           yFract="0.92740481"
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                           zFract="0.24218047"/>
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                           y3="12.01542"
                           yFract="0.93249591"
                           z3="1.28555"
                           zFract="0.09976931"/>
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                           x3="11.93688"
                           xFract="0.92640056"
                           y3="3.50834"
                           yFract="0.27227618"
                           z3="3.13427"
                           zFract="0.24324526"/>
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                           y3="9.56477"
                           yFract="0.74230521"
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                           xFract="0.579414"
                           y3="7.49536"
                           yFract="0.58170189"
                           z3="11.62238"
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                           xFract="0.44258675"
                           y3="7.80169"
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                           z3="9.06851"
                           zFract="0.70379134"/>
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                           xFract="0.59361243"
                           y3="5.21182"
                           yFract="0.40448031"
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                           zFract="0.73861339"/>
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                           y3="5.4293"
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                           z3="11.45279"
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                           z3="0.89079"
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                           y3="5.47156"
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                           xFract="0.57952731"
                           y3="2.80533"
                           yFract="0.2177168"
                           z3="11.58197"
                           zFract="0.89885661"/>
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                           xFract="0.3959597"
                           y3="3.11226"
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                           zFract="0.72436296"/>
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                           xFract="0.45657874"
                           y3="9.31717"
                           yFract="0.72308941"
                           z3="3.0594"
                           zFract="0.23743473"/>
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                           x3="9.38512"
                           xFract="0.72836289"
                           y3="0.92181"
                           yFract="0.07154008"
                           z3="7.50273"
                           zFract="0.58227387"/>
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                           x3="11.58676"
                           xFract="0.89922835"
                           y3="1.07964"
                           yFract="0.08378899"
                           z3="5.40432"
                           zFract="0.4194199"/>
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                           xFract="0.75510049"
                           y3="3.10452"
                           yFract="0.24093641"
                           z3="4.98351"
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                           xFract="0.91779225"
                           y3="12.11755"
                           yFract="0.94042204"
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                           zFract="0.94394391"/>
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                           y3="11.73508"
                           yFract="0.91073921"
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                           zFract="0.76547516"/>
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                           xFract="0.92076309"
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                           z3="9.96101"
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</module>
