<?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">2022-08-03T19:40:58.000</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="4.26434482"
                        yFract="0.49642261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.05534653"
                        xFract="0.23926782"
                        y3="6.41188238"
                        yFract="0.74642261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a3"
                        x3="2.05534653"
                        xFract="0.23926782"
                        y3="8.55941995"
                        yFract="0.99642261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        y3="6.41188238"
                        yFract="0.74642261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="8.55941995"
                        yFract="0.99642261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a6"
                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="6.41188238"
                        yFract="0.74642261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        id="a7"
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                        xFract="0.73926782"
                        y3="6.41188238"
                        yFract="0.74642261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a8"
                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="8.55941995"
                        yFract="0.99642261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a9"
                        x3="6.35042166"
                        xFract="0.73926782"
                        y3="8.55941995"
                        yFract="0.99642261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a10"
                        x3="6.35042166"
                        xFract="0.73926782"
                        y3="4.26434482"
                        yFract="0.49642261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a11"
                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="4.26434482"
                        yFract="0.49642261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="2.11680725"
                        yFract="0.24642261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a13"
                        x3="6.35042166"
                        xFract="0.73926782"
                        y3="2.11680725"
                        yFract="0.24642261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.35042166"
                        xFract="0.73926782"
                        y3="4.26434482"
                        yFract="0.49642261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="4.26434482"
                        yFract="0.49642261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.35042166"
                        xFract="0.73926782"
                        y3="2.11680725"
                        yFract="0.24642261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a17"
                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="2.11680725"
                        yFract="0.24642261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="4.26434482"
                        yFract="0.49642261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="2.11680725"
                        yFract="0.24642261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.35042166"
                        xFract="0.73926782"
                        y3="2.11680725"
                        yFract="0.24642261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a21"
                        x3="6.35042166"
                        xFract="0.73926782"
                        y3="4.26434482"
                        yFract="0.49642261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.35042166"
                        xFract="0.73926782"
                        y3="6.41188238"
                        yFract="0.74642261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a23"
                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="6.41188238"
                        yFract="0.74642261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a24"
                        x3="8.49795923"
                        xFract="0.98926782"
                        y3="8.55941995"
                        yFract="0.99642261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a25"
                        x3="4.2028841"
                        xFract="0.48926782"
                        y3="6.41188238"
                        yFract="0.74642261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        xFract="0.73926782"
                        y3="8.55941995"
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                        z3="3.07376869"
                        zFract="0.10668564"/>
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                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
               </bondArray>
               <formula concise="Cu48O19">
                  <atomArray count="48 19" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3354.196600000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.19O">
                  <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/rA:67CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4O4OOO4O4O4O1O4O1O4OO4O4O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21s31s35s40;s10s25;s9s22s23s24;s6s7s8s39;s28s48;s20s30;s36s38s47s48;s29s30s34s37;s1s31s32s33;s29;s42s43s44s45;s1;s3s28s35s46;s2s34;s2s25s27s41;s4s5s26s40;s11s12s13s14;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">642.0000</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 19</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3920">-22.2601 -22.0645 -22.0378 -21.9466 -21.8369 -21.7574 -21.4600 -21.4141 -21.4060 -21.3905 -21.3873 -21.3666 -21.0828 -20.8215 -20.6826 -20.6754 -20.6463 -18.4468 -18.4247 -9.6158 -9.4855 -9.3557 -9.3137 -9.2770 -9.2275 -9.1736 -9.0241 -9.0080 -8.9716 -8.8123 -8.7761 -8.6853 -8.5977 -8.5499 -8.5294 -8.4576 -8.3645 -8.3610 -8.2922 -8.2632 -8.2484 -8.1361 -8.1170 -8.0727 -8.0275 -7.9940 -7.9676 -7.9552 -7.9192 -7.8894 -7.8450 -7.8360 -7.7864 -7.7670 -7.6960 -7.6724 -7.6383 -7.5039 -7.4621 -7.4203 -7.3941 -7.3607 -7.3234 -7.2600 -7.1782 -7.1450 -7.0863 -7.0164 -6.9319 -6.8977 -6.7938 -6.3948 -6.1445 -5.9555 -5.7932 -5.7428 -5.6929 -5.6642 -5.6488 -5.5820 -5.5359 -5.5149 -5.4816 -5.4346 -5.4146 -5.3889 -5.3662 -5.3112 -5.2948 -5.2639 -5.2544 -5.2349 -5.2188 -5.1916 -5.1580 -5.1478 -5.1339 -5.1178 -5.1018 -5.0531 -5.0438 -5.0349 -5.0284 -5.0059 -4.9968 -4.9466 -4.9346 -4.9183 -4.8912 -4.8833 -4.8736 -4.8546 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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">-282.81788626</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-282.80629683</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-282.81209155</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.9511</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2903659E-02</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="2.05535"
                        xFract="0.23926822"
                        y3="4.26434"
                        yFract="0.49642205"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.05535"
                        xFract="0.23926822"
                        y3="6.41188"
                        yFract="0.74642233"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.77178"
                        xFract="0.20625716"
                        y3="0.2521"
                        yFract="0.02934757"
                        z3="6.95945"
                        zFract="0.24155148"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.49796"
                        xFract="0.98926791"
                        y3="6.41188"
                        yFract="0.74642233"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.49796"
                        xFract="0.98926791"
                        y3="8.55942"
                        yFract="0.99642262"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.49197"
                        xFract="0.9885706"
                        y3="6.50193"
                        yFract="0.75690527"
                        z3="7.17494"
                        zFract="0.2490308"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.26723"
                        xFract="0.72958328"
                        y3="6.49983"
                        yFract="0.7566608"
                        z3="9.29675"
                        zFract="0.32267546"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.4266"
                        xFract="0.98096072"
                        y3="0.12042"
                        yFract="0.01401838"
                        z3="9.2042"
                        zFract="0.3194632"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.24507"
                        xFract="0.72700358"
                        y3="0.18285"
                        yFract="0.02128601"
                        z3="10.95984"
                        zFract="0.38039868"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.35042"
                        xFract="0.73926763"
                        y3="4.26434"
                        yFract="0.49642205"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.13507"
                        xFract="0.01572382"
                        y3="4.54708"
                        yFract="0.52933649"
                        z3="12.91064"
                        zFract="0.44810785"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.43127"
                        xFract="0.98150437"
                        y3="2.13885"
                        yFract="0.24898866"
                        z3="11.32785"
                        zFract="0.39317172"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.11015"
                        xFract="0.71129722"
                        y3="1.88208"
                        yFract="0.21909745"
                        z3="12.79857"
                        zFract="0.44421808"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.39685"
                        xFract="0.74467265"
                        y3="4.18544"
                        yFract="0.48723711"
                        z3="11.3174"
                        zFract="0.39280902"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.32262"
                        xFract="0.96885616"
                        y3="3.84168"
                        yFract="0.44721918"
                        z3="8.9852"
                        zFract="0.31186205"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.39467"
                        xFract="0.74441887"
                        y3="2.1337"
                        yFract="0.24838914"
                        z3="9.17989"
                        zFract="0.31861943"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.53238"
                        xFract="0.99327482"
                        y3="2.06152"
                        yFract="0.23998649"
                        z3="7.06918"
                        zFract="0.24536003"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.49796"
                        xFract="0.98926791"
                        y3="4.26434"
                        yFract="0.49642205"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.49796"
                        xFract="0.98926791"
                        y3="2.11681"
                        yFract="0.24642293"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.35042"
                        xFract="0.73926763"
                        y3="2.11681"
                        yFract="0.24642293"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.52837"
                        xFract="0.75998321"
                        y3="3.92074"
                        yFract="0.45642275"
                        z3="7.32393"
                        zFract="0.254202"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.2610"
                        xFract="0.72885803"
                        y3="6.15868"
                        yFract="0.71694671"
                        z3="12.87657"
                        zFract="0.44692534"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.4864"
                        xFract="0.98792218"
                        y3="6.34026"
                        yFract="0.73808488"
                        z3="11.11968"
                        zFract="0.38594647"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.07083"
                        xFract="0.00824549"
                        y3="0.1603"
                        yFract="0.01866091"
                        z3="12.89808"
                        zFract="0.44767192"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.20288"
                        xFract="0.48926734"
                        y3="6.41188"
                        yFract="0.74642233"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.35042"
                        xFract="0.73926763"
                        y3="8.55942"
                        yFract="0.99642262"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.20288"
                        xFract="0.48926734"
                        y3="8.55942"
                        yFract="0.99642262"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.03053"
                        xFract="0.23637887"
                        y3="6.52272"
                        yFract="0.75932548"
                        z3="9.11158"
                        zFract="0.3162485"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.02295"
                        xFract="0.23549646"
                        y3="2.07089"
                        yFract="0.24107727"
                        z3="9.21297"
                        zFract="0.31976759"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2355"
                        xFract="0.49306472"
                        y3="2.1281"
                        yFract="0.24773723"
                        z3="7.32147"
                        zFract="0.25411662"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.20288"
                        xFract="0.48926734"
                        y3="4.26434"
                        yFract="0.49642205"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.20288"
                        xFract="0.48926734"
                        y3="2.11681"
                        yFract="0.24642293"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.05535"
                        xFract="0.23926822"
                        y3="2.11681"
                        yFract="0.24642293"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.95784"
                        xFract="0.22791685"
                        y3="4.13341"
                        yFract="0.48118017"
                        z3="7.19418"
                        zFract="0.24969859"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.19418"
                        xFract="0.48825456"
                        y3="6.51182"
                        yFract="0.75805659"
                        z3="7.27767"
                        zFract="0.25259639"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.83494"
                        xFract="0.21360977"
                        y3="1.97005"
                        yFract="0.22933825"
                        z3="12.88283"
                        zFract="0.44714261"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.28228"
                        xFract="0.49851049"
                        y3="4.20114"
                        yFract="0.48906479"
                        z3="9.29568"
                        zFract="0.32263832"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.43259"
                        xFract="0.51600844"
                        y3="2.04474"
                        yFract="0.23803309"
                        z3="10.97015"
                        zFract="0.38075652"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.39005"
                        xFract="0.74388105"
                        y3="0.09479"
                        yFract="0.01103473"
                        z3="7.31605"
                        zFract="0.2539285"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.35042"
                        xFract="0.73926763"
                        y3="6.41188"
                        yFract="0.74642233"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.05535"
                        xFract="0.23926822"
                        y3="8.55942"
                        yFract="0.99642262"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.45562"
                        xFract="0.51868941"
                        y3="0.25523"
                        yFract="0.02971194"
                        z3="12.70494"
                        zFract="0.44096833"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.18035"
                        xFract="0.48664457"
                        y3="6.43752"
                        yFract="0.74940715"
                        z3="11.4539"
                        zFract="0.39754672"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="1.77027"
                        xFract="0.20608138"
                        y3="6.18904"
                        yFract="0.72048099"
                        z3="12.8692"
                        zFract="0.44666954"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.09132"
                        xFract="0.24345558"
                        y3="-0.06976"
                        yFract="-0.00812093"
                        z3="11.42195"
                        zFract="0.39643778"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.38654"
                        xFract="0.51064764"
                        y3="0.19098"
                        yFract="0.02223244"
                        z3="9.29893"
                        zFract="0.32275112"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.44517"
                        xFract="0.5174729"
                        y3="4.38194"
                        yFract="0.51011215"
                        z3="12.89925"
                        zFract="0.44771253"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.99202"
                        xFract="0.23189583"
                        y3="4.2718"
                        yFract="0.49729049"
                        z3="11.14682"
                        zFract="0.38688846"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.33845"
                        xFract="0.62146177"
                        y3="5.27546"
                        yFract="0.61412895"
                        z3="6.38003"
                        zFract="0.22144073"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.27665"
                        xFract="0.61426748"
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                  <bond atomRefs2="a7 a67" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
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                  <bond atomRefs2="a11 a48" order="S"/>
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                  <bond atomRefs2="a14 a22" order="S"/>
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                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a18 a66" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a20 a66" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a64" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a45 a58" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
               </bondArray>
               <formula concise="Cu48O19">
                  <atomArray count="48 19" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3354.196600000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.19O">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
