<?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">5.3.5</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">31Mar14 (build Nov 06 2020 21:41:05) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-04-06T22:27:32.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.118499756</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.118499756101633</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.4844</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="3.78841675"
                        xFract="0.42567969"
                        y3="0.89862795"
                        yFract="0.10254941"
                        z3="3.42852682"
                        zFract="0.11246824"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="6.32242781"
                        xFract="0.92021869"
                        y3="5.17676174"
                        yFract="0.59076046"
                        z3="3.42323381"
                        zFract="0.11229461"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.14232843"
                        xFract="0.68398352"
                        y3="3.08055395"
                        yFract="0.35154592"
                        z3="3.46981336"
                        zFract="0.11382259"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-2.59854776"
                        xFract="0.16644876"
                        y3="7.41795704"
                        yFract="0.84652065"
                        z3="3.45681177"
                        zFract="0.11339609"/>
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                        id="a5"
                        x3="-1.19742488"
                        xFract="0.1792932"
                        y3="5.21624955"
                        yFract="0.59526672"
                        z3="3.38754633"
                        zFract="0.11112393"/>
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                        id="a6"
                        x3="2.65076868"
                        xFract="0.4367334"
                        y3="3.06281683"
                        yFract="0.3495218"
                        z3="3.47864439"
                        zFract="0.11411228"/>
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                        id="a7"
                        x3="1.3578968"
                        xFract="0.1819679"
                        y3="0.83717871"
                        yFract="0.09553696"
                        z3="3.57031525"
                        zFract="0.11711942"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-0.07084751"
                        xFract="0.42065735"
                        y3="7.49504942"
                        yFract="0.85531826"
                        z3="3.38843343"
                        zFract="0.11115303"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.72431109"
                        xFract="0.93286263"
                        y3="2.97022327"
                        yFract="0.33895523"
                        z3="3.39712727"
                        zFract="0.11143822"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.09380608"
                        xFract="0.18149907"
                        y3="3.01843146"
                        yFract="0.34445664"
                        z3="3.5595573"
                        zFract="0.11676652"/>
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                        id="a11"
                        x3="6.35335702"
                        xFract="0.67541259"
                        y3="0.83277887"
                        yFract="0.09503486"
                        z3="3.37066255"
                        zFract="0.11057008"/>
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                        id="a12"
                        x3="2.58844595"
                        xFract="0.67911641"
                        y3="7.41870837"
                        yFract="0.84660639"
                        z3="3.45222691"
                        zFract="0.11324569"/>
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                        id="a13"
                        x3="3.85225629"
                        xFract="0.67855961"
                        y3="5.21996632"
                        yFract="0.59569087"
                        z3="3.52265777"
                        zFract="0.11555608"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.31155164"
                        xFract="0.42851178"
                        y3="5.23831868"
                        yFract="0.5977852"
                        z3="3.44836881"
                        zFract="0.11311913"/>
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                        id="a15"
                        x3="5.13804248"
                        xFract="0.92832424"
                        y3="7.37023318"
                        yFract="0.84107451"
                        z3="3.50548042"
                        zFract="0.1149926"/>
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                        id="a16"
                        x3="8.95775762"
                        xFract="0.93253804"
                        y3="0.82814252"
                        yFract="0.09450577"
                        z3="3.45301189"
                        zFract="0.11327144"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.56589248"
                        xFract="0.34354232"
                        y3="1.57658263"
                        yFract="0.17991608"
                        z3="5.6156935"
                        zFract="0.18421532"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.43182746"
                        xFract="0.85021881"
                        y3="3.76047519"
                        yFract="0.42913701"
                        z3="5.51781632"
                        zFract="0.18100459"/>
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                        id="a19"
                        x3="-2.50721767"
                        xFract="0.09030259"
                        y3="5.92524952"
                        yFract="0.67617621"
                        z3="5.36973805"
                        zFract="0.17614708"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-1.31998425"
                        xFract="0.3362592"
                        y3="8.17947636"
                        yFract="0.93342353"
                        z3="5.32199246"
                        zFract="0.17458085"/>
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                        id="a21"
                        x3="5.06401159"
                        xFract="0.58968412"
                        y3="1.56353444"
                        yFract="0.17842705"
                        z3="5.40627543"
                        zFract="0.17734564"/>
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                        id="a22"
                        x3="3.86174623"
                        xFract="0.59581203"
                        y3="3.7533154"
                        yFract="0.42831995"
                        z3="5.58220608"
                        zFract="0.18311681"/>
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                        id="a23"
                        x3="-1.19210027"
                        xFract="0.09992084"
                        y3="3.81596647"
                        yFract="0.43546955"
                        z3="5.44188029"
                        zFract="0.17851361"/>
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                        id="a24"
                        x3="5.15959489"
                        xFract="0.85073248"
                        y3="5.9730491"
                        yFract="0.68163099"
                        z3="5.57998865"
                        zFract="0.18304407"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-3.81221126"
                        xFract="0.08760422"
                        y3="8.13827375"
                        yFract="0.92872158"
                        z3="5.54145545"
                        zFract="0.18178004"/>
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                        id="a26"
                        x3="1.33778901"
                        xFract="0.34494905"
                        y3="3.72837423"
                        yFract="0.42547372"
                        z3="5.58911263"
                        zFract="0.18334337"/>
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                        id="a27"
                        x3="0.05269689"
                        xFract="0.34615545"
                        y3="5.97536214"
                        yFract="0.68189495"
                        z3="5.35362308"
                        zFract="0.17561845"/>
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                        xFract="0.09380267"
                        y3="1.57899636"
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                        zFract="0.17460876"/>
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                        id="a30"
                        x3="7.62715543"
                        xFract="0.84077986"
                        y3="1.52468168"
                        yFract="0.17399326"
                        z3="5.35744064"
                        zFract="0.17574368"/>
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                        id="a31"
                        x3="2.65534325"
                        xFract="0.59977595"
                        y3="5.91233734"
                        yFract="0.6747027"
                        z3="5.5164113"
                        zFract="0.1809585"/>
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                        xFract="0.84490117"
                        y3="8.14048638"
                        yFract="0.92897408"
                        z3="5.52509478"
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                        id="a33"
                        x3="3.81820905"
                        xFract="0.50328419"
                        y3="2.20710367"
                        yFract="0.25186973"
                        z3="7.64557166"
                        zFract="0.25080276"/>
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                        id="a34"
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                        y3="0.02994074"
                        yFract="0.00341677"
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                        x3="-3.66721402"
                        xFract="0.01581251"
                        y3="6.62892719"
                        yFract="0.75647833"
                        z3="7.60418756"
                        zFract="0.24944521"/>
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                        id="a36"
                        x3="5.11197526"
                        xFract="0.50582066"
                        y3="0.01068843"
                        yFract="0.00121974"
                        z3="7.48888306"
                        zFract="0.2456628"/>
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                        id="a37"
                        x3="-2.51578966"
                        xFract="0.00747263"
                        y3="4.488439"
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                        id="a39"
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                  <bond atomRefs2="a68 a101" order="S"/>
                  <bond atomRefs2="a70 a105" order="S"/>
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                  <bond atomRefs2="a71 a108" order="S"/>
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                  <bond atomRefs2="a73 a111" order="S"/>
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                  <bond atomRefs2="a78 a121" order="S"/>
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                  <bond atomRefs2="a79 a123" order="S"/>
                  <bond atomRefs2="a80 a126" order="S"/>
                  <bond atomRefs2="a80 a125" order="S"/>
                  <bond atomRefs2="a81 a128" order="S"/>
                  <bond atomRefs2="a82 a130" order="S"/>
                  <bond atomRefs2="a82 a129" order="S"/>
                  <bond atomRefs2="a84 a134" order="S"/>
                  <bond atomRefs2="a85 a135" order="S"/>
                  <bond atomRefs2="a85 a136" order="S"/>
                  <bond atomRefs2="a86 a138" order="S"/>
                  <bond atomRefs2="a86 a137" order="S"/>
                  <bond atomRefs2="a87 a140" order="S"/>
                  <bond atomRefs2="a89 a144" order="S"/>
                  <bond atomRefs2="a89 a143" order="S"/>
                  <bond atomRefs2="a90 a146" order="S"/>
                  <bond atomRefs2="a90 a145" order="S"/>
                  <bond atomRefs2="a91 a147" order="S"/>
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                  <bond atomRefs2="a92 a150" order="S"/>
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                  <bond atomRefs2="a93 a152" order="S"/>
                  <bond atomRefs2="a94 a154" order="S"/>
                  <bond atomRefs2="a94 a153" order="S"/>
               </bondArray>
               <formula concise="H60Cu64O30">
                  <atomArray count="60 64 30" elementType="H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4546.925999999987</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-02</scalar>
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               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">1.0000</scalar>
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">944.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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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="3">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 30 60</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                     <bond atomRefs2="a70 a105" order="S"/>
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                     <bond atomRefs2="a71 a107" order="S"/>
                     <bond atomRefs2="a71 a108" order="S"/>
                     <bond atomRefs2="a72 a109" order="S"/>
                     <bond atomRefs2="a72 a110" order="S"/>
                     <bond atomRefs2="a73 a111" order="S"/>
                     <bond atomRefs2="a73 a112" order="S"/>
                     <bond atomRefs2="a74 a113" order="S"/>
                     <bond atomRefs2="a74 a114" order="S"/>
                     <bond atomRefs2="a75 a115" order="S"/>
                     <bond atomRefs2="a76 a117" order="S"/>
                     <bond atomRefs2="a76 a118" order="S"/>
                     <bond atomRefs2="a77 a119" order="S"/>
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                     <bond atomRefs2="a78 a121" order="S"/>
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                     <bond atomRefs2="a79 a123" order="S"/>
                     <bond atomRefs2="a80 a126" order="S"/>
                     <bond atomRefs2="a80 a125" order="S"/>
                     <bond atomRefs2="a81 a128" order="S"/>
                     <bond atomRefs2="a82 a130" order="S"/>
                     <bond atomRefs2="a82 a129" order="S"/>
                     <bond atomRefs2="a84 a134" order="S"/>
                     <bond atomRefs2="a85 a135" order="S"/>
                     <bond atomRefs2="a85 a136" order="S"/>
                     <bond atomRefs2="a86 a138" order="S"/>
                     <bond atomRefs2="a86 a137" order="S"/>
                     <bond atomRefs2="a87 a140" order="S"/>
                     <bond atomRefs2="a89 a144" order="S"/>
                     <bond atomRefs2="a89 a143" order="S"/>
                     <bond atomRefs2="a90 a146" order="S"/>
                     <bond atomRefs2="a90 a145" order="S"/>
                     <bond atomRefs2="a91 a147" order="S"/>
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                     <bond atomRefs2="a94 a154" order="S"/>
                     <bond atomRefs2="a94 a153" order="S"/>
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                  <formula concise="H60Cu64O30">
                     <atomArray count="60 64 30" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.925999999987</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.1184997559</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.118499755878428</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">30.4844</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="3.80728766"
                           xFract="0.42035361"
                           y3="0.77259899"
                           yFract="0.08816727"
                           z3="3.52966455"
                           zFract="0.11578593"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="6.35305844"
                           xFract="0.92280411"
                           y3="5.16901936"
                           yFract="0.58987692"
                           z3="3.45764858"
                           zFract="0.11342354"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.05767606"
                           xFract="0.66224405"
                           y3="2.84617558"
                           yFract="0.32479918"
                           z3="3.342008"
                           zFract="0.10963011"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="-2.43937367"
                           xFract="0.18197123"
                           y3="7.41430244"
                           yFract="0.84610359"
                           z3="3.58287087"
                           zFract="0.11753129"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="-1.33442671"
                           xFract="0.15827404"
                           y3="5.085167"
                           yFract="0.58030787"
                           z3="3.37337585"
                           zFract="0.11065909"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.58304753"
                           xFract="0.42634831"
                           y3="2.99810675"
                           yFract="0.34213723"
                           z3="3.44565636"
                           zFract="0.11303015"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.3395119"
                           xFract="0.16928018"
                           y3="0.64666046"
                           yFract="0.07379544"
                           z3="3.49837983"
                           zFract="0.11475967"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="0.0714195"
                           xFract="0.42691504"
                           y3="7.35830656"
                           yFract="0.83971347"
                           z3="3.36851079"
                           zFract="0.11049949"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.54681409"
                           xFract="0.91008974"
                           y3="2.87854495"
                           yFract="0.3284931"
                           z3="3.39418775"
                           zFract="0.11134179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0092598"
                           xFract="0.16933696"
                           y3="2.95171973"
                           yFract="0.33684365"
                           z3="3.53853678"
                           zFract="0.11607697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="6.39795027"
                           xFract="0.67099148"
                           y3="0.67805785"
                           yFract="0.07737844"
                           z3="3.42785252"
                           zFract="0.11244612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57342847"
                           xFract="0.66709584"
                           y3="7.23404991"
                           yFract="0.82553358"
                           z3="3.39698994"
                           zFract="0.11143371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.79863324"
                           xFract="0.66718675"
                           y3="5.11352627"
                           yFract="0.58354417"
                           z3="3.47164135"
                           zFract="0.11388255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30449778"
                           xFract="0.42218493"
                           y3="5.13965341"
                           yFract="0.58652574"
                           z3="3.40474105"
                           zFract="0.11168798"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.15171072"
                           xFract="0.92644316"
                           y3="7.31359171"
                           yFract="0.83461071"
                           z3="3.5573372"
                           zFract="0.11669369"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="8.93024538"
                           xFract="0.92026006"
                           y3="0.66061432"
                           yFract="0.07538783"
                           z3="3.40070034"
                           zFract="0.11155543"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="2.57968561"
                           xFract="0.34059488"
                           y3="1.50103617"
                           yFract="0.17129489"
                           z3="5.54930623"
                           zFract="0.18203757"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.37031088"
                           xFract="0.83842256"
                           y3="3.66028688"
                           yFract="0.41770374"
                           z3="5.48303754"
                           zFract="0.17986372"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="-2.46774972"
                           xFract="0.08771805"
                           y3="5.81159295"
                           yFract="0.66320598"
                           z3="5.51507475"
                           zFract="0.18091466"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="-1.16992263"
                           xFract="0.34385443"
                           y3="8.05267416"
                           yFract="0.91895315"
                           z3="5.57898077"
                           zFract="0.18301101"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12400198"
                           xFract="0.59391356"
                           y3="1.53375222"
                           yFract="0.17502837"
                           z3="5.43138404"
                           zFract="0.17816929"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.91855424"
                           xFract="0.59275302"
                           y3="3.60130952"
                           yFract="0.41097338"
                           z3="5.45697959"
                           zFract="0.17900892"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-1.30188329"
                           xFract="0.0742997"
                           y3="3.55708638"
                           yFract="0.40592673"
                           z3="5.47361477"
                           zFract="0.17955462"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.18744692"
                           xFract="0.83982929"
                           y3="5.73372129"
                           yFract="0.65431944"
                           z3="5.58406564"
                           zFract="0.18317781"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-3.69652252"
                           xFract="0.09760136"
                           y3="8.11310241"
                           yFract="0.92584908"
                           z3="5.5763805"
                           zFract="0.18292571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.38550144"
                           xFract="0.3487998"
                           y3="3.71322123"
                           yFract="0.42374449"
                           z3="5.37985546"
                           zFract="0.17647897"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05028782"
                           xFract="0.32621137"
                           y3="5.80420175"
                           yFract="0.66236251"
                           z3="5.26015441"
                           zFract="0.17255234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.13482601"
                           xFract="0.09635239"
                           y3="1.45512298"
                           yFract="0.16605538"
                           z3="5.56149052"
                           zFract="0.18243726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.3692862"
                           xFract="0.5846305"
                           y3="7.87441806"
                           yFract="0.89861096"
                           z3="5.34178198"
                           zFract="0.17523002"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.64423683"
                           xFract="0.83621911"
                           y3="1.41516515"
                           yFract="0.16149548"
                           z3="5.51740865"
                           zFract="0.18099122"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71565807"
                           xFract="0.60330541"
                           y3="5.86972545"
                           yFract="0.66983993"
                           z3="5.36110203"
                           zFract="0.17586379"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.90270352"
                           xFract="0.83885014"
                           y3="7.94180178"
                           yFract="0.90630064"
                           z3="5.51489431"
                           zFract="0.18090874"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.8237323"
                           xFract="0.5050371"
                           y3="2.22825822"
                           yFract="0.25428384"
                           z3="7.48152126"
                           zFract="0.24542131"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="2.59226948"
                           xFract="0.25876419"
                           y3="0.04509545"
                           yFract="0.00514619"
                           z3="7.70395787"
                           zFract="0.25271804"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="6.32492041"
                           xFract="0.99466265"
                           y3="6.47713107"
                           yFract="0.7391557"
                           z3="7.74362531"
                           zFract="0.25401928"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="0.05149912"
                           xFract="0.50094677"
                           y3="8.69027154"
                           yFract="0.99171433"
                           z3="7.47922723"
                           zFract="0.24534605"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="7.4981317"
                           xFract="0.99514371"
                           y3="4.45350046"
                           yFract="0.5082235"
                           z3="7.57649281"
                           zFract="0.24853672"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.03411564"
                           xFract="0.74640353"
                           y3="4.36194191"
                           yFract="0.49777505"
                           z3="7.66839403"
                           zFract="0.25155142"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="-1.30820682"
                           xFract="0.24656638"
                           y3="6.58714273"
                           yFract="0.75170998"
                           z3="7.59709119"
                           zFract="0.24921242"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.39735294"
                           xFract="0.75739797"
                           y3="2.19343143"
                           yFract="0.25030948"
                           z3="7.61823287"
                           zFract="0.24990595"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="1.42335113"
                           xFract="0.26260131"
                           y3="2.13696996"
                           yFract="0.24386623"
                           z3="7.61186468"
                           zFract="0.24969705"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="0.02548745"
                           xFract="0.25680808"
                           y3="4.45661011"
                           yFract="0.50857837"
                           z3="7.33311597"
                           zFract="0.24055307"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="-1.22501569"
                           xFract="0.00215737"
                           y3="2.15959896"
                           yFract="0.2464486"
                           z3="7.56099752"
                           zFract="0.24802842"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.51438455"
                           xFract="0.50223719"
                           y3="4.44704448"
                           yFract="0.50748676"
                           z3="7.49903066"
                           zFract="0.24599568"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="1.28919712"
                           xFract="0.50468709"
                           y3="6.61206774"
                           yFract="0.75455437"
                           z3="7.34379338"
                           zFract="0.24090333"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="0.17485373"
                           xFract="0.02099362"
                           y3="0.06507351"
                           yFract="0.00742604"
                           z3="7.56963389"
                           zFract="0.24831172"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.65518655"
                           xFract="0.75957673"
                           y3="0.05298421"
                           yFract="0.00604644"
                           z3="7.51970289"
                           zFract="0.2466738"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.83475382"
                           xFract="0.75247645"
                           y3="6.54572994"
                           yFract="0.74698405"
                           z3="7.57922342"
                           zFract="0.24862629"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.82034056"
                           xFract="0.50516998"
                           y3="2.23646168"
                           yFract="0.25522"
                           z3="1.39990949"
                           zFract="0.04592216"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="2.55557919"
                           xFract="0.25519003"
                           y3="0.04600511"
                           yFract="0.00525"
                           z3="1.39990949"
                           zFract="0.04592216"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="-3.76823049"
                           xFract="0.00521"
                           y3="6.61807586"
                           yFract="0.75524"
                           z3="1.39990949"
                           zFract="0.04592216"/>
                     <atom elementType="Cu"
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                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.1184997559</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.118499755878428</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.4844</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        y3="0.77259899"
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                        z3="3.52966455"
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                        y3="5.16901936"
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                        z3="3.45764858"
                        zFract="0.11342354"/>
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                        x3="5.05767606"
                        xFract="0.66224405"
                        y3="2.84617558"
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                        z3="3.342008"
                        zFract="0.10963011"/>
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                        id="a4"
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                        y3="7.41430244"
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                        z3="3.58287087"
                        zFract="0.11753129"/>
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                        id="a5"
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                        z3="3.37337585"
                        zFract="0.11065909"/>
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                        y3="2.99810675"
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                        z3="3.44565636"
                        zFract="0.11303015"/>
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                        id="a7"
                        x3="1.3395119"
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                        y3="0.64666046"
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                        z3="3.49837983"
                        zFract="0.11475967"/>
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                        y3="7.35830656"
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                        z3="3.36851079"
                        zFract="0.11049949"/>
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                        y3="2.87854495"
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                        z3="3.39418775"
                        zFract="0.11134179"/>
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                        id="a10"
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                        y3="2.95171973"
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                        z3="3.53853678"
                        zFract="0.11607697"/>
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                        id="a11"
                        x3="6.39795027"
                        xFract="0.67099148"
                        y3="0.67805785"
                        yFract="0.07737844"
                        z3="3.42785252"
                        zFract="0.11244612"/>
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                        id="a12"
                        x3="2.57342847"
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                        y3="7.23404991"
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                        z3="3.39698994"
                        zFract="0.11143371"/>
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                        id="a13"
                        x3="3.79863324"
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                        y3="5.11352627"
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                        z3="3.47164135"
                        zFract="0.11388255"/>
                  <atom elementType="Cu"
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                  <bond atomRefs2="a38 a40" order="S"/>
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                  <bond atomRefs2="a39 a42" order="S"/>
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                  <bond atomRefs2="a60 a61" order="S"/>
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                  <bond atomRefs2="a65 a95" order="S"/>
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                  <bond atomRefs2="a66 a98" order="S"/>
                  <bond atomRefs2="a67 a99" order="S"/>
                  <bond atomRefs2="a67 a100" order="S"/>
                  <bond atomRefs2="a68 a102" order="S"/>
                  <bond atomRefs2="a68 a101" order="S"/>
                  <bond atomRefs2="a69 a103" order="S"/>
                  <bond atomRefs2="a69 a104" order="S"/>
                  <bond atomRefs2="a70 a106" order="S"/>
                  <bond atomRefs2="a70 a105" order="S"/>
                  <bond atomRefs2="a71 a107" order="S"/>
                  <bond atomRefs2="a72 a110" order="S"/>
                  <bond atomRefs2="a72 a109" order="S"/>
                  <bond atomRefs2="a73 a111" order="S"/>
                  <bond atomRefs2="a73 a112" order="S"/>
                  <bond atomRefs2="a74 a113" order="S"/>
                  <bond atomRefs2="a75 a115" order="S"/>
                  <bond atomRefs2="a75 a116" order="S"/>
                  <bond atomRefs2="a76 a118" order="S"/>
                  <bond atomRefs2="a76 a117" order="S"/>
                  <bond atomRefs2="a77 a119" order="S"/>
                  <bond atomRefs2="a78 a122" order="S"/>
                  <bond atomRefs2="a79 a124" order="S"/>
                  <bond atomRefs2="a79 a123" order="S"/>
                  <bond atomRefs2="a80 a126" order="S"/>
                  <bond atomRefs2="a80 a125" order="S"/>
                  <bond atomRefs2="a81 a127" order="S"/>
                  <bond atomRefs2="a81 a128" order="S"/>
                  <bond atomRefs2="a82 a130" order="S"/>
                  <bond atomRefs2="a83 a132" order="S"/>
                  <bond atomRefs2="a83 a131" order="S"/>
                  <bond atomRefs2="a84 a133" order="S"/>
                  <bond atomRefs2="a84 a134" order="S"/>
                  <bond atomRefs2="a85 a136" order="S"/>
                  <bond atomRefs2="a85 a135" order="S"/>
                  <bond atomRefs2="a86 a137" order="S"/>
                  <bond atomRefs2="a86 a138" order="S"/>
                  <bond atomRefs2="a87 a140" order="S"/>
                  <bond atomRefs2="a87 a139" order="S"/>
                  <bond atomRefs2="a89 a143" order="S"/>
                  <bond atomRefs2="a89 a144" order="S"/>
                  <bond atomRefs2="a91 a148" order="S"/>
                  <bond atomRefs2="a91 a147" order="S"/>
                  <bond atomRefs2="a92 a149" order="S"/>
                  <bond atomRefs2="a92 a150" order="S"/>
                  <bond atomRefs2="a94 a154" order="S"/>
                  <bond atomRefs2="a94 a153" order="S"/>
               </bondArray>
               <formula concise="H60Cu64O30">
                  <atomArray count="60 64 30" elementType="H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4546.925999999987</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
