<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T22:08:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
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                        id="a1"
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                        xFract="0.16368233"
                        y3="0.84760937"
                        yFract="0.09007502"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.02653633"
                        xFract="0.16368233"
                        y3="7.90513799"
                        yFract="0.84007502"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.10572033"
                        xFract="0.16368233"
                        y3="5.55262845"
                        yFract="0.59007502"
                        z3="2.87672844"
                        zFract="0.09016718"/>
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                        id="a4"
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                        xFract="0.49701567"
                        y3="7.51305313"
                        yFract="0.79840836"
                        z3="9.01382822"
                        zFract="0.28252631"/>
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                        id="a5"
                        x3="8.98694444"
                        xFract="0.49701567"
                        y3="5.16054359"
                        yFract="0.54840836"
                        z3="9.01382822"
                        zFract="0.28252631"/>
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                        id="a6"
                        x3="9.94735243"
                        xFract="0.49701567"
                        y3="6.33679836"
                        yFract="0.67340836"
                        z3="11.64401393"
                        zFract="0.36496594"/>
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                        id="a7"
                        x3="7.06612833"
                        xFract="0.16368233"
                        y3="6.72888322"
                        yFract="0.71507502"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.86816843"
                        xFract="0.49701567"
                        y3="8.6893079"
                        yFract="0.92340836"
                        z3="11.64401393"
                        zFract="0.36496594"/>
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                        id="a9"
                        x3="8.98694432"
                        xFract="0.16368233"
                        y3="9.08139276"
                        yFract="0.96507502"
                        z3="10.76728525"
                        zFract="0.33748606"/>
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                        id="a10"
                        x3="6.10572033"
                        xFract="0.16368233"
                        y3="5.55262845"
                        yFract="0.59007502"
                        z3="13.39747096"
                        zFract="0.41992569"/>
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                        id="a11"
                        x3="12.82857637"
                        xFract="0.830349"
                        y3="5.9447134"
                        yFract="0.63174169"
                        z3="12.52074261"
                        zFract="0.39244582"/>
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                        id="a12"
                        x3="13.78898436"
                        xFract="0.830349"
                        y3="7.12096817"
                        yFract="0.75674169"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.02653633"
                        xFract="0.16368233"
                        y3="7.90513799"
                        yFract="0.84007502"
                        z3="13.39747096"
                        zFract="0.41992569"/>
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                        id="a14"
                        x3="11.86816837"
                        xFract="0.830349"
                        y3="4.76845864"
                        yFract="0.50674169"
                        z3="15.150928"
                        zFract="0.47488544"/>
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                        id="a15"
                        x3="8.98694444"
                        xFract="0.49701567"
                        y3="5.16054359"
                        yFract="0.54840836"
                        z3="14.27419964"
                        zFract="0.44740557"/>
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                        id="a16"
                        x3="13.78898436"
                        xFract="0.830349"
                        y3="7.12096817"
                        yFract="0.75674169"
                        z3="15.150928"
                        zFract="0.47488544"/>
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                        id="a17"
                        x3="10.90776043"
                        xFract="0.49701567"
                        y3="7.51305313"
                        yFract="0.79840836"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.74939236"
                        xFract="0.830349"
                        y3="8.29722294"
                        yFract="0.88174169"
                        z3="12.52074261"
                        zFract="0.39244582"/>
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                        id="a19"
                        x3="12.82857637"
                        xFract="0.830349"
                        y3="5.9447134"
                        yFract="0.63174169"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.86816837"
                        xFract="0.830349"
                        y3="4.76845864"
                        yFract="0.50674169"
                        z3="9.8905569"
                        zFract="0.31000619"/>
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                        id="a21"
                        x3="7.06612833"
                        xFract="0.16368233"
                        y3="6.72888322"
                        yFract="0.71507502"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.98694444"
                        xFract="0.49701567"
                        y3="5.16054359"
                        yFract="0.54840836"
                        z3="3.75345712"
                        zFract="0.11764706"/>
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                        id="a23"
                        x3="6.10572033"
                        xFract="0.16368233"
                        y3="5.55262845"
                        yFract="0.59007502"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.86816843"
                        xFract="0.49701567"
                        y3="8.6893079"
                        yFract="0.92340836"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.86816837"
                        xFract="0.830349"
                        y3="4.76845864"
                        yFract="0.50674169"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.98694432"
                        xFract="0.16368233"
                        y3="9.08139276"
                        yFract="0.96507502"
                        z3="5.50691415"
                        zFract="0.17260681"/>
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                        id="a27"
                        x3="9.94735243"
                        xFract="0.49701567"
                        y3="6.33679836"
                        yFract="0.67340836"
                        z3="6.38364283"
                        zFract="0.20008669"/>
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                        id="a28"
                        x3="10.90776043"
                        xFract="0.49701567"
                        y3="7.51305313"
                        yFract="0.79840836"
                        z3="3.75345712"
                        zFract="0.11764706"/>
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                        id="a29"
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                        y3="8.29722294"
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                        z3="7.26037119"
                        zFract="0.22756656"/>
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                        id="a30"
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                        xFract="0.830349"
                        y3="7.12096817"
                        yFract="0.75674169"
                        z3="4.63018548"
                        zFract="0.14512693"/>
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                        id="a31"
                        x3="8.02653633"
                        xFract="0.16368233"
                        y3="7.90513799"
                        yFract="0.84007502"
                        z3="2.87672844"
                        zFract="0.09016718"/>
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                        id="a32"
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                        y3="0.84760937"
                        yFract="0.09007502"
                        z3="8.13709986"
                        zFract="0.25504644"/>
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                        id="a33"
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                        xFract="0.830349"
                        y3="3.59220387"
                        yFract="0.38174169"
                        z3="12.52074261"
                        zFract="0.39244582"/>
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                        id="a34"
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                        xFract="0.830349"
                        y3="1.23969433"
                        yFract="0.13174169"
                        z3="7.26037119"
                        zFract="0.22756656"/>
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                        xFract="0.830349"
                        y3="0.06343956"
                        yFract="0.00674169"
                        z3="9.8905569"
                        zFract="0.31000619"/>
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                        id="a36"
                        x3="3.22449634"
                        xFract="0.16368233"
                        y3="2.02386414"
                        yFract="0.21507502"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.14531245"
                        xFract="0.49701567"
                        y3="0.45552451"
                        yFract="0.04840836"
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                        zFract="0.11764706"/>
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                        y3="0.45552451"
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                        z3="14.27419964"
                        zFract="0.44740557"/>
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                        id="a39"
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                        xFract="0.49701567"
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                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
                  <bond atomRefs2="a44 a72" order="S"/>
                  <bond atomRefs2="a45 a69" order="S"/>
                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a66" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a55 a73" order="S"/>
                  <bond atomRefs2="a56 a73" order="S"/>
                  <bond atomRefs2="a56 a69" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a59 a67" order="S"/>
                  <bond atomRefs2="a60 a68" order="S"/>
               </bondArray>
               <formula concise="Cu60O13">
                  <atomArray count="60 13" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4020.752199999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.13O">
                  <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/rA:73CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO3O4OO4O3O4O4O3O4O3O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s24s26s27s28;s3s46;s10s13s15;s5s27s39s54;s14s16;s5s6s7s53;s32s36s59;s14s15s33s60;s45s50s53s56;s2s21s23;s1s36s37s46;s34s40s44;s55s56s57;/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">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">738.0000</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">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">60 13</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-272.84995477</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-272.83922272</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-272.84458874</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5401</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1872982E+00</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.26409"
                        xFract="0.16368245"
                        y3="0.84761"
                        yFract="0.09007509"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.09791"
                        xFract="0.15203201"
                        y3="8.12959"
                        yFract="0.86392742"
                        z3="8.47346"
                        zFract="0.2655892"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.10572"
                        xFract="0.16368216"
                        y3="5.55263"
                        yFract="0.59007518"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.92786"
                        xFract="0.47619705"
                        y3="7.78255"
                        yFract="0.82704766"
                        z3="9.12506"
                        zFract="0.28601272"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.08093"
                        xFract="0.49970488"
                        y3="5.24402"
                        yFract="0.55727936"
                        z3="9.07626"
                        zFract="0.28448315"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.2497"
                        xFract="0.51325084"
                        y3="6.51613"
                        yFract="0.69246584"
                        z3="11.34549"
                        zFract="0.35560911"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.7911"
                        xFract="0.1141398"
                        y3="6.97479"
                        yFract="0.74120741"
                        z3="10.86348"
                        zFract="0.34050115"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.86761"
                        xFract="0.50005021"
                        y3="8.65293"
                        yFract="0.9195425"
                        z3="11.37641"
                        zFract="0.35657826"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.85239"
                        xFract="0.14668159"
                        y3="9.11657"
                        yFract="0.96881329"
                        z3="10.56968"
                        zFract="0.33129239"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.86075"
                        xFract="0.12122744"
                        y3="5.75198"
                        yFract="0.61126001"
                        z3="12.9640"
                        zFract="0.40633913"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.99378"
                        xFract="0.84471967"
                        y3="5.97801"
                        yFract="0.6352801"
                        z3="12.21265"
                        zFract="0.38278907"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.73994"
                        xFract="0.84267127"
                        y3="6.91596"
                        yFract="0.73495558"
                        z3="9.97713"
                        zFract="0.31271971"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.01381"
                        xFract="0.15805612"
                        y3="7.95573"
                        yFract="0.84545141"
                        z3="12.97986"
                        zFract="0.40683624"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.88711"
                        xFract="0.81247764"
                        y3="5.00187"
                        yFract="0.5315462"
                        z3="14.51281"
                        zFract="0.45488449"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.99371"
                        xFract="0.49036572"
                        y3="5.24705"
                        yFract="0.55760135"
                        z3="13.78787"
                        zFract="0.43216222"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.59341"
                        xFract="0.79159545"
                        y3="7.33728"
                        yFract="0.77972904"
                        z3="14.30412"
                        zFract="0.44834338"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.2581"
                        xFract="0.53588903"
                        y3="7.48488"
                        yFract="0.79541442"
                        z3="13.3654"
                        zFract="0.41892047"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.71722"
                        xFract="0.84527179"
                        y3="8.08229"
                        yFract="0.85890087"
                        z3="12.17742"
                        zFract="0.38168484"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.82858"
                        xFract="0.83034967"
                        y3="5.94471"
                        yFract="0.63174133"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.1094"
                        xFract="0.85251646"
                        y3="4.80316"
                        yFract="0.51042939"
                        z3="10.26857"
                        zFract="0.3218545"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.06613"
                        xFract="0.16368278"
                        y3="6.72888"
                        yFract="0.71507468"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.98694"
                        xFract="0.49701551"
                        y3="5.16054"
                        yFract="0.54840798"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.78412"
                        xFract="0.13856193"
                        y3="5.45423"
                        yFract="0.57961827"
                        z3="8.16446"
                        zFract="0.25590401"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.86817"
                        xFract="0.49701565"
                        y3="8.68931"
                        yFract="0.92340858"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.86817"
                        xFract="0.83034905"
                        y3="4.76846"
                        yFract="0.50674184"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.98694"
                        xFract="0.16368211"
                        y3="9.08139"
                        yFract="0.96507473"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.94735"
                        xFract="0.49701528"
                        y3="6.3368"
                        yFract="0.67340853"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.90776"
                        xFract="0.49701589"
                        y3="7.51305"
                        yFract="0.79840803"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.74939"
                        xFract="0.830349"
                        y3="8.29722"
                        yFract="0.88174138"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.78898"
                        xFract="0.83034839"
                        y3="7.12097"
                        yFract="0.75674188"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.02654"
                        xFract="0.16368254"
                        y3="7.90514"
                        yFract="0.84007523"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.12605"
                        xFract="0.16099734"
                        y3="0.71013"
                        yFract="0.07546516"
                        z3="8.43046"
                        zFract="0.26424142"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.2523"
                        xFract="0.87930498"
                        y3="3.43833"
                        yFract="0.36538959"
                        z3="12.2913"
                        zFract="0.38525425"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.98694"
                        xFract="0.83034891"
                        y3="1.23969"
                        yFract="0.13174123"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.31127"
                        xFract="0.8547447"
                        y3="0.12521"
                        yFract="0.013306"
                        z3="9.74048"
                        zFract="0.30530223"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.2245"
                        xFract="0.16368306"
                        y3="2.02386"
                        yFract="0.21507458"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.14531"
                        xFract="0.4970158"
                        y3="0.45552"
                        yFract="0.04840788"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.3901"
                        xFract="0.5469221"
                        y3="0.1683"
                        yFract="0.01788516"
                        z3="13.42003"
                        zFract="0.42063277"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.02654"
                        xFract="0.49701594"
                        y3="3.98429"
                        yFract="0.42340849"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.02654"
                        xFract="0.83034934"
                        y3="0.06344"
                        yFract="0.00674174"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.14531"
                        xFract="0.1636824"
                        y3="4.37637"
                        yFract="0.46507463"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.10572"
                        xFract="0.49701556"
                        y3="1.63178"
                        yFract="0.17340844"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.06613"
                        xFract="0.49701618"
                        y3="2.80803"
                        yFract="0.29840793"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.94735"
                        xFract="0.83034868"
                        y3="2.41595"
                        yFract="0.25674179"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="6.86858"
                        xFract="0.51341668"
                        y3="2.37317"
                        yFract="0.25219558"
                        z3="13.74375"
                        zFract="0.43077934"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.1849"
                        xFract="0.16368179"
                        y3="3.20012"
                        yFract="0.34007514"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.82133"
                        xFract="0.80400557"
                        y3="0.12198"
                        yFract="0.01296275"
                        z3="14.07861"
                        zFract="0.44127508"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.26099"
                        xFract="0.13700906"
                        y3="3.60705"
                        yFract="0.38331938"
                        z3="12.62077"
                        zFract="0.39558104"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.06618"
                        xFract="0.87388316"
                        y3="2.04941"
                        yFract="0.21778977"
                        z3="10.02782"
                        zFract="0.31430852"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.16005"
                        xFract="0.87663953"
                        y3="0.90721"
                        yFract="0.09640875"
                        z3="12.07116"
                        zFract="0.37835426"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.13941"
                        xFract="0.1898442"
                        y3="0.38718"
                        yFract="0.04114542"
                        z3="12.62077"
                        zFract="0.39558104"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="4.99642"
                        xFract="0.12393487"
                        y3="4.66155"
                        yFract="0.49538056"
                        z3="10.6517"
                        zFract="0.3338632"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.02343"
                        xFract="0.49387895"
                        y3="4.01738"
                        yFract="0.42692494"
                        z3="11.30884"
                        zFract="0.35446036"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.90776"
                        xFract="0.83034929"
                        y3="3.5922"
                        yFract="0.38174128"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.09469"
                        xFract="0.14138397"
                        y3="2.12717"
                        yFract="0.22605328"
                        z3="10.89973"
                        zFract="0.34163736"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.04758"
                        xFract="0.49485985"
                        y3="1.58593"
                        yFract="0.16853598"
                        z3="11.33877"
                        zFract="0.35539848"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.4128"
                        xFract="0.55112882"
                        y3="0.14662"
                        yFract="0.01558123"
                        z3="8.66948"
                        zFract="0.27173318"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.00455"
                        xFract="0.51157512"
                        y3="2.56136"
                        yFract="0.27219443"
                        z3="8.5229"
                        zFract="0.26713883"/>
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                        id="a59"
                        x3="4.30913"
                        xFract="0.15301658"
                        y3="3.47772"
                        yFract="0.36957555"
                        z3="8.04561"
                        zFract="0.25217881"/>
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                        id="a60"
                        x3="9.45125"
                        xFract="0.78918192"
                        y3="2.29258"
                        yFract="0.24363132"
                        z3="14.1486"
                        zFract="0.44346882"/>
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                        id="a61"
                        x3="10.42756"
                        xFract="0.41368254"
                        y3="7.90514"
                        yFract="0.84007523"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="O"
                        id="a62"
                        x3="4.66511"
                        xFract="0.08034905"
                        y3="4.76846"
                        yFract="0.50674184"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="O"
                        id="a63"
                        x3="7.59191"
                        xFract="0.25338072"
                        y3="6.31775"
                        yFract="0.6713841"
                        z3="13.74461"
                        zFract="0.4308063"/>
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                        id="a64"
                        x3="9.46715"
                        xFract="0.58034905"
                        y3="4.76846"
                        yFract="0.50674184"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="O"
                        id="a65"
                        x3="13.23004"
                        xFract="0.87395213"
                        y3="5.92352"
                        yFract="0.62948948"
                        z3="15.26798"
                        zFract="0.47855428"/>
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                        id="a66"
                        x3="8.44423"
                        xFract="0.39195908"
                        y3="5.73159"
                        yFract="0.60909317"
                        z3="10.75193"
                        zFract="0.33700477"/>
                  <atom elementType="O"
                        id="a67"
                        x3="2.70425"
                        xFract="0.08024761"
                        y3="2.3681"
                        yFract="0.25165679"
                        z3="7.26926"
                        zFract="0.22784517"/>
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                        id="a68"
                        x3="10.35375"
                        xFract="0.74247709"
                        y3="3.94728"
                        yFract="0.41947545"
                        z3="14.02462"
                        zFract="0.43958283"/>
                  <atom elementType="O"
                        id="a69"
                        x3="7.60385"
                        xFract="0.59034033"
                        y3="2.36887"
                        yFract="0.25173862"
                        z3="11.88462"
                        zFract="0.37250741"/>
                  <atom elementType="O"
                        id="a70"
                        x3="6.7378"
                        xFract="0.09660203"
                        y3="7.1158"
                        yFract="0.75619247"
                        z3="7.35633"
                        zFract="0.23057426"/>
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                        id="a71"
                        x3="3.7047"
                        xFract="0.24701556"
                        y3="1.63178"
                        yFract="0.17340844"
                        z3="3.75346"
                        zFract="0.11764715"/>
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                        id="a72"
                        x3="9.46715"
                        xFract="0.91368245"
                        y3="0.84761"
                        yFract="0.09007509"
                        z3="5.50691"
                        zFract="0.17260668"/>
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                        id="a73"
                        x3="4.67461"
                        xFract="0.4053318"
                        y3="0.95747"
                        yFract="0.10174985"
                        z3="10.33694"
                        zFract="0.32399747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a71" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a70" order="S"/>
                  <bond atomRefs2="a3 a62" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a64" order="S"/>
                  <bond atomRefs2="a5 a66" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a66" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a66" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a14 a68" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a15 a68" order="S"/>
                  <bond atomRefs2="a15 a63" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a70" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a70" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a32 a67" order="S"/>
                  <bond atomRefs2="a33 a68" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a44 a72" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a69" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a53 a66" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a55 a73" order="S"/>
                  <bond atomRefs2="a56 a69" order="S"/>
                  <bond atomRefs2="a56 a73" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a59 a67" order="S"/>
                  <bond atomRefs2="a60 a68" order="S"/>
               </bondArray>
               <formula concise="Cu60O13">
                  <atomArray count="60 13" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4020.752199999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.13O">
                  <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/rA:73CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO3O4OO4O3O4O4O3O4O3O3/rB:;;;;s4;;s4s6;s2;s7;;s11;s7;;;s11;s6s8s11s16;s12s16;;s11s12;;;;;;;;;;;;;s20;;;;;;;;;;;;s38;;s38s45;;s35;s35s47s49;;s48;;;s48s51;s38s45;;s42;s23;s45s50;s24s26s27s28;s3s46;s10s13s15;s5s27s39s54;s14s16;s5s6s7s53;s32s36s59;s14s15s33s60;s45s50s53s56;s2s21s23;s1s36s37s46;s34s40s44;s55s56s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
