<?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">2022-08-03T19:08:55.000</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">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="4.17445517"
                        yFract="0.48595834"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a2"
                        x3="2.04702087"
                        xFract="0.23829861"
                        y3="6.32199273"
                        yFract="0.73595834"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a3"
                        x3="2.04702087"
                        xFract="0.23829861"
                        y3="8.4695303"
                        yFract="0.98595834"
                        z3="7.36884379"
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                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        xFract="0.98829861"
                        y3="8.4695303"
                        yFract="0.98595834"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a6"
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                        yFract="0.73595834"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        id="a7"
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                        xFract="0.73829861"
                        y3="6.32199273"
                        yFract="0.73595834"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a8"
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                        xFract="0.98829861"
                        y3="8.4695303"
                        yFract="0.98595834"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a9"
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                        xFract="0.73829861"
                        y3="8.4695303"
                        yFract="0.98595834"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        xFract="0.73829861"
                        y3="4.17445517"
                        yFract="0.48595834"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a11"
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                        xFract="0.98829861"
                        y3="4.17445517"
                        yFract="0.48595834"
                        z3="13.81145658"
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                        yFract="0.23595834"
                        z3="11.66391917"
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                        xFract="0.73829861"
                        y3="2.0269176"
                        yFract="0.23595834"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        xFract="0.73829861"
                        y3="4.17445517"
                        yFract="0.48595834"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        yFract="0.48595834"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a16"
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                        xFract="0.73829861"
                        y3="2.0269176"
                        yFract="0.23595834"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a17"
                        x3="8.48963357"
                        xFract="0.98829861"
                        y3="2.0269176"
                        yFract="0.23595834"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        id="a18"
                        x3="8.48963357"
                        xFract="0.98829861"
                        y3="4.17445517"
                        yFract="0.48595834"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a19"
                        x3="8.48963357"
                        xFract="0.98829861"
                        y3="2.0269176"
                        yFract="0.23595834"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.342096"
                        xFract="0.73829861"
                        y3="2.0269176"
                        yFract="0.23595834"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a21"
                        x3="6.342096"
                        xFract="0.73829861"
                        y3="4.17445517"
                        yFract="0.48595834"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        id="a22"
                        x3="6.342096"
                        xFract="0.73829861"
                        y3="6.32199273"
                        yFract="0.73595834"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a23"
                        x3="8.48963357"
                        xFract="0.98829861"
                        y3="6.32199273"
                        yFract="0.73595834"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a24"
                        x3="8.48963357"
                        xFract="0.98829861"
                        y3="8.4695303"
                        yFract="0.98595834"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a25"
                        x3="4.19455844"
                        xFract="0.48829861"
                        y3="6.32199273"
                        yFract="0.73595834"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a26"
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                        xFract="0.73829861"
                        y3="8.4695303"
                        yFract="0.98595834"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a63" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a42 a61" order="S"/>
                  <bond atomRefs2="a43 a71" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
               </bondArray>
               <formula concise="Cu48O23">
                  <atomArray count="48 23" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3418.1942000000017</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.23O">
                  <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/rA:71CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4O4OOO4O0O4O1O4O1O4O1O4OO4O4O4O1O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21s31s35s40;s10s25;s9s22s23s24;s6s7s8s39;s16s38;s20s30;s36s38s47s48;;s29s30s34s37;s33;s1s31s32s33;s29;s42s43s44s45;s1;s3s28s35s46;s2s34;s2s25s27s41;s4s5s26s40;s11s12s13s14;s32;s15s16s17s21;s10s18s19s20;s7s14s37s43;/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">666.0000</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">48 23</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="7">1 2 3 4 5 6 7</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">-312.69058945</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-312.66483506</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-312.67771225</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2548</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8756195E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.04702"
                        xFract="0.23829851"
                        y3="4.17446"
                        yFract="0.4859589"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.04702"
                        xFract="0.23829851"
                        y3="6.32199"
                        yFract="0.73595802"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.01595"
                        xFract="0.23468158"
                        y3="8.40548"
                        yFract="0.97850209"
                        z3="7.40962"
                        zFract="0.25717617"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.48963"
                        xFract="0.98829819"
                        y3="6.32199"
                        yFract="0.73595802"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.48963"
                        xFract="0.98829819"
                        y3="8.46953"
                        yFract="0.98595831"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.51525"
                        xFract="0.99128068"
                        y3="6.29637"
                        yFract="0.73297554"
                        z3="7.41856"
                        zFract="0.25748646"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.40336"
                        xFract="0.7454305"
                        y3="6.29332"
                        yFract="0.73262048"
                        z3="9.50939"
                        zFract="0.33005586"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.51831"
                        xFract="0.9916369"
                        y3="8.40826"
                        yFract="0.97882572"
                        z3="9.50939"
                        zFract="0.33005586"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.35317"
                        xFract="0.73958776"
                        y3="8.45845"
                        yFract="0.98466846"
                        z3="11.59634"
                        zFract="0.40249058"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.3421"
                        xFract="0.73829908"
                        y3="4.17446"
                        yFract="0.4859589"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.14112"
                        xFract="0.01642812"
                        y3="4.41609"
                        yFract="0.51408763"
                        z3="12.96595"
                        zFract="0.45002758"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.47216"
                        xFract="0.98626447"
                        y3="2.02629"
                        yFract="0.23588528"
                        z3="11.66779"
                        zFract="0.4049705"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.09137"
                        xFract="0.70911099"
                        y3="1.77619"
                        yFract="0.20677054"
                        z3="13.30127"
                        zFract="0.461666"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.34147"
                        xFract="0.73822574"
                        y3="4.15698"
                        yFract="0.48392401"
                        z3="11.66779"
                        zFract="0.4049705"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.11179"
                        xFract="0.01301374"
                        y3="4.38676"
                        yFract="0.51067326"
                        z3="9.62404"
                        zFract="0.33403518"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.39625"
                        xFract="0.74460281"
                        y3="2.08107"
                        yFract="0.24226235"
                        z3="9.4627"
                        zFract="0.32843532"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.52071"
                        xFract="0.99191629"
                        y3="2.09096"
                        yFract="0.24341367"
                        z3="7.40962"
                        zFract="0.25717617"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.48963"
                        xFract="0.98829819"
                        y3="4.17446"
                        yFract="0.4859589"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.48963"
                        xFract="0.98829819"
                        y3="2.02692"
                        yFract="0.23595862"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.3421"
                        xFract="0.73829908"
                        y3="2.02692"
                        yFract="0.23595862"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.40614"
                        xFract="0.74575413"
                        y3="4.20553"
                        yFract="0.48957584"
                        z3="7.40962"
                        zFract="0.25717617"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.14366"
                        xFract="0.7151982"
                        y3="6.11426"
                        yFract="0.71177567"
                        z3="13.24813"
                        zFract="0.4598216"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-0.01414"
                        xFract="-0.00164607"
                        y3="6.23561"
                        yFract="0.72590232"
                        z3="11.29705"
                        zFract="0.3921027"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.10722"
                        xFract="0.01248174"
                        y3="0.07781"
                        yFract="0.00905805"
                        z3="13.24813"
                        zFract="0.4598216"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19456"
                        xFract="0.48829879"
                        y3="6.32199"
                        yFract="0.73595802"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.3421"
                        xFract="0.73829908"
                        y3="8.46953"
                        yFract="0.98595831"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.19456"
                        xFract="0.48829879"
                        y3="8.46953"
                        yFract="0.98595831"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.83472"
                        xFract="0.21358416"
                        y3="6.10969"
                        yFract="0.71124367"
                        z3="9.62404"
                        zFract="0.33403518"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.01835"
                        xFract="0.23496097"
                        y3="2.08819"
                        yFract="0.24309121"
                        z3="9.50939"
                        zFract="0.33005586"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.19554"
                        xFract="0.48841288"
                        y3="2.02594"
                        yFract="0.23584454"
                        z3="7.34951"
                        zFract="0.25508984"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.19456"
                        xFract="0.48829879"
                        y3="4.17446"
                        yFract="0.4859589"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.19456"
                        xFract="0.48829879"
                        y3="2.02692"
                        yFract="0.23595862"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.04702"
                        xFract="0.23829851"
                        y3="2.02692"
                        yFract="0.23595862"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.0214"
                        xFract="0.23531602"
                        y3="4.20007"
                        yFract="0.48894022"
                        z3="7.41856"
                        zFract="0.25748646"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.13051"
                        xFract="0.48084258"
                        y3="6.29092"
                        yFract="0.73234109"
                        z3="7.40962"
                        zFract="0.25717617"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.83928"
                        xFract="0.214115"
                        y3="1.82848"
                        yFract="0.21285774"
                        z3="13.24813"
                        zFract="0.4598216"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.13329"
                        xFract="0.4811662"
                        y3="4.20313"
                        yFract="0.48929645"
                        z3="9.50939"
                        zFract="0.33005586"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.18348"
                        xFract="0.48700894"
                        y3="2.03799"
                        yFract="0.2372473"
                        z3="11.59634"
                        zFract="0.40249058"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.34112"
                        xFract="0.73818499"
                        y3="8.47051"
                        yFract="0.98607239"
                        z3="7.34951"
                        zFract="0.25508984"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.3421"
                        xFract="0.73829908"
                        y3="6.32199"
                        yFract="0.73595802"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.04702"
                        xFract="0.23829851"
                        y3="8.46953"
                        yFract="0.98595831"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.44529"
                        xFract="0.51748687"
                        y3="0.13011"
                        yFract="0.01514642"
                        z3="13.30127"
                        zFract="0.461666"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.19519"
                        xFract="0.48837213"
                        y3="6.33947"
                        yFract="0.73799291"
                        z3="11.66779"
                        zFract="0.4049705"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="1.80538"
                        xFract="0.21016862"
                        y3="6.08036"
                        yFract="0.70782929"
                        z3="12.96595"
                        zFract="0.45002758"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.0645"
                        xFract="0.2403334"
                        y3="8.47016"
                        yFract="0.98603164"
                        z3="11.66779"
                        zFract="0.4049705"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.1404"
                        xFract="0.4819939"
                        y3="8.41538"
                        yFract="0.97965457"
                        z3="9.4627"
                        zFract="0.32843532"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.39299"
                        xFract="0.5113985"
                        y3="4.38219"
                        yFract="0.51014125"
                        z3="13.24813"
                        zFract="0.4598216"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.96064"
                        xFract="0.22824281"
                        y3="4.26083"
                        yFract="0.49601344"
                        z3="11.29705"
                        zFract="0.3921027"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.26833"
                        xFract="0.61329893"
                        y3="5.24822"
                        yFract="0.61095788"
                        z3="6.34148"
                        zFract="0.22010272"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.26833"
                        xFract="0.61329893"
                        y3="5.24822"
                        yFract="0.61095788"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a51"
                        x3="7.50102"
                        xFract="0.87321173"
                        y3="7.31061"
                        yFract="0.85104565"
                        z3="12.5746"
                        zFract="0.43644444"/>
                  <atom elementType="O"
                        id="a52"
                        x3="7.40749"
                        xFract="0.86232368"
                        y3="7.40413"
                        yFract="0.86193254"
                        z3="8.42028"
                        zFract="0.29225457"/>
                  <atom elementType="O"
                        id="a53"
                        x3="5.26833"
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                  <bond atomRefs2="a17 a69" order="S"/>
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                  <bond atomRefs2="a19 a70" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a70" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a63" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a71" order="S"/>
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                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
               </bondArray>
               <formula concise="Cu48O23">
                  <atomArray count="48 23" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3418.1942000000017</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.23O">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
