<?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">2022-08-03T19:31:29.000</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>
               <atomArray>
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                        id="a1"
                        x3="2.04654824"
                        xFract="0.23824359"
                        y3="4.19408581"
                        yFract="0.48824359"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.04654824"
                        xFract="0.23824359"
                        y3="6.34162337"
                        yFract="0.73824359"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.04654824"
                        xFract="0.23824359"
                        y3="8.48916094"
                        yFract="0.98824359"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        id="a4"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="6.34162337"
                        yFract="0.73824359"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a5"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="8.48916094"
                        yFract="0.98824359"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a6"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="6.34162337"
                        yFract="0.73824359"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        id="a7"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="6.34162337"
                        yFract="0.73824359"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a8"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="8.48916094"
                        yFract="0.98824359"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="8.48916094"
                        yFract="0.98824359"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a10"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="4.19408581"
                        yFract="0.48824359"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a11"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="4.19408581"
                        yFract="0.48824359"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a12"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="2.04654824"
                        yFract="0.23824359"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a13"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="2.04654824"
                        yFract="0.23824359"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="4.19408581"
                        yFract="0.48824359"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="4.19408581"
                        yFract="0.48824359"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a16"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="2.04654824"
                        yFract="0.23824359"
                        z3="9.51638148"
                        zFract="0.33029852"/>
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                        id="a17"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="2.04654824"
                        yFract="0.23824359"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="4.19408581"
                        yFract="0.48824359"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="2.04654824"
                        yFract="0.23824359"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="2.04654824"
                        yFract="0.23824359"
                        z3="5.22130638"
                        zFract="0.18122327"/>
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                        id="a21"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="4.19408581"
                        yFract="0.48824359"
                        z3="7.36884379"
                        zFract="0.25576089"/>
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                        id="a22"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="6.34162337"
                        yFract="0.73824359"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                        id="a23"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="6.34162337"
                        yFract="0.73824359"
                        z3="11.66391917"
                        zFract="0.40483615"/>
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                        id="a24"
                        x3="8.48916094"
                        xFract="0.98824359"
                        y3="8.48916094"
                        yFract="0.98824359"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19408581"
                        xFract="0.48824359"
                        y3="6.34162337"
                        yFract="0.73824359"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        id="a26"
                        x3="6.34162337"
                        xFract="0.73824359"
                        y3="8.48916094"
                        yFract="0.98824359"
                        z3="3.07376869"
                        zFract="0.10668564"/>
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                        xFract="0.48824359"
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                        z3="7.36884379"
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                        id="a31"
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                        xFract="0.48824359"
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                        id="a36"
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                        xFract="0.23824359"
                        y3="2.04654824"
                        yFract="0.23824359"
                        z3="13.81145658"
                        zFract="0.47937377"/>
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                  <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 a59" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a67" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a70" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a42 a61" order="S"/>
                  <bond atomRefs2="a43 a70" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
               </bondArray>
               <formula concise="Cu48O22">
                  <atomArray count="48 22" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3402.1948000000016</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.22O">
                  <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/rA:70CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4O4OOO4O0O4O1O4O1O4O4OO4O4O4O1O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21s31s35s40;s10s25;s9s22s23s24;s6s7s8s39;s28s48;s20s30;s36s38s47s48;;s29s30s34s37;s33;s1s31s32s33;s29;s42s43s44s45;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">660.0000</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 22</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">-305.60811322</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-305.59379794</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-305.60095558</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0556</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4348299E-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="2.04655"
                        xFract="0.2382438"
                        y3="4.19409"
                        yFract="0.48824408"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.04655"
                        xFract="0.2382438"
                        y3="6.34162"
                        yFract="0.7382432"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.11146"
                        xFract="0.24580012"
                        y3="8.52135"
                        yFract="0.9919908"
                        z3="7.40795"
                        zFract="0.2571182"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.48916"
                        xFract="0.98824348"
                        y3="6.34162"
                        yFract="0.7382432"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.48916"
                        xFract="0.98824348"
                        y3="8.48916"
                        yFract="0.98824348"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.48342"
                        xFract="0.98757527"
                        y3="6.34736"
                        yFract="0.7389114"
                        z3="7.33615"
                        zFract="0.25462614"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.31441"
                        xFract="0.73507562"
                        y3="6.40548"
                        yFract="0.74567729"
                        z3="9.51096"
                        zFract="0.33011035"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.4253"
                        xFract="0.98080938"
                        y3="8.51638"
                        yFract="0.99141223"
                        z3="9.51096"
                        zFract="0.33011035"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.24859"
                        xFract="0.72741335"
                        y3="-0.00796"
                        yFract="-0.00092664"
                        z3="11.30836"
                        zFract="0.39249525"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.34162"
                        xFract="0.7382432"
                        y3="4.19409"
                        yFract="0.48824408"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.1488"
                        xFract="0.01732216"
                        y3="4.44388"
                        yFract="0.51732273"
                        z3="13.3005"
                        zFract="0.46163928"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.48579"
                        xFract="0.98785117"
                        y3="2.06106"
                        yFract="0.23993294"
                        z3="11.66441"
                        zFract="0.40485319"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.10062"
                        xFract="0.71018781"
                        y3="1.80555"
                        yFract="0.21018841"
                        z3="12.98668"
                        zFract="0.45074708"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.35614"
                        xFract="0.73993351"
                        y3="4.19071"
                        yFract="0.4878506"
                        z3="11.66441"
                        zFract="0.40485319"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.43328"
                        xFract="0.98173836"
                        y3="4.1382"
                        yFract="0.48173779"
                        z3="9.46632"
                        zFract="0.32856097"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12907"
                        xFract="0.71349974"
                        y3="1.8340"
                        yFract="0.21350034"
                        z3="9.62805"
                        zFract="0.33417436"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.42425"
                        xFract="0.98068715"
                        y3="2.01436"
                        yFract="0.23449648"
                        z3="7.40795"
                        zFract="0.2571182"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.48916"
                        xFract="0.98824348"
                        y3="4.19409"
                        yFract="0.48824408"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.48916"
                        xFract="0.98824348"
                        y3="2.04655"
                        yFract="0.2382438"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.34162"
                        xFract="0.7382432"
                        y3="2.04655"
                        yFract="0.2382438"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.30944"
                        xFract="0.73449705"
                        y3="4.12917"
                        yFract="0.48068659"
                        z3="7.40795"
                        zFract="0.2571182"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.13597"
                        xFract="0.71430299"
                        y3="6.14004"
                        yFract="0.71477679"
                        z3="13.24621"
                        zFract="0.45975496"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.47935"
                        xFract="0.98710147"
                        y3="6.35143"
                        yFract="0.7393852"
                        z3="11.59494"
                        zFract="0.40244199"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.10059"
                        xFract="0.01170992"
                        y3="0.10467"
                        yFract="0.01218489"
                        z3="13.24621"
                        zFract="0.45975496"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19409"
                        xFract="0.48824408"
                        y3="6.34162"
                        yFract="0.7382432"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.34162"
                        xFract="0.7382432"
                        y3="8.48916"
                        yFract="0.98824348"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.19409"
                        xFract="0.48824408"
                        y3="8.48916"
                        yFract="0.98824348"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.10243"
                        xFract="0.24474892"
                        y3="6.39751"
                        yFract="0.74474949"
                        z3="9.46632"
                        zFract="0.32856097"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.11041"
                        xFract="0.24567789"
                        y3="2.01933"
                        yFract="0.23507505"
                        z3="9.51096"
                        zFract="0.33011035"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.21952"
                        xFract="0.49120445"
                        y3="2.02111"
                        yFract="0.23528226"
                        z3="7.4171"
                        zFract="0.25743579"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.19409"
                        xFract="0.48824408"
                        y3="4.19409"
                        yFract="0.48824408"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.19409"
                        xFract="0.48824408"
                        y3="2.04655"
                        yFract="0.2382438"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.04655"
                        xFract="0.2382438"
                        y3="2.04655"
                        yFract="0.2382438"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.05229"
                        xFract="0.238912"
                        y3="4.18835"
                        yFract="0.48757587"
                        z3="7.33615"
                        zFract="0.25462614"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.22627"
                        xFract="0.49199023"
                        y3="6.40654"
                        yFract="0.74580069"
                        z3="7.40795"
                        zFract="0.2571182"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.84496"
                        xFract="0.21477622"
                        y3="1.84089"
                        yFract="0.21430242"
                        z3="13.24621"
                        zFract="0.45975496"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.2213"
                        xFract="0.49141166"
                        y3="4.13023"
                        yFract="0.48080998"
                        z3="9.51096"
                        zFract="0.33011035"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.28712"
                        xFract="0.49907392"
                        y3="1.95352"
                        yFract="0.22741395"
                        z3="11.30836"
                        zFract="0.39249525"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.31619"
                        xFract="0.73528283"
                        y3="8.51459"
                        yFract="0.99120385"
                        z3="7.4171"
                        zFract="0.25743579"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.34162"
                        xFract="0.7382432"
                        y3="6.34162"
                        yFract="0.7382432"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.04655"
                        xFract="0.2382438"
                        y3="8.48916"
                        yFract="0.98824348"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.43508"
                        xFract="0.5162983"
                        y3="0.14001"
                        yFract="0.0162989"
                        z3="12.98668"
                        zFract="0.45074708"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.17957"
                        xFract="0.48655377"
                        y3="6.34499"
                        yFract="0.73863551"
                        z3="11.66441"
                        zFract="0.40485319"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="1.79676"
                        xFract="0.20916514"
                        y3="6.09183"
                        yFract="0.70916454"
                        z3="13.3005"
                        zFract="0.46163928"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.04992"
                        xFract="0.2386361"
                        y3="8.47465"
                        yFract="0.98655434"
                        z3="11.66441"
                        zFract="0.40485319"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.40664"
                        xFract="0.51298753"
                        y3="0.11156"
                        yFract="0.01298697"
                        z3="9.62805"
                        zFract="0.33417436"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.39974"
                        xFract="0.51218429"
                        y3="4.39567"
                        yFract="0.51171049"
                        z3="13.24621"
                        zFract="0.45975496"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.05636"
                        xFract="0.2393858"
                        y3="4.18428"
                        yFract="0.48710207"
                        z3="11.59494"
                        zFract="0.40244199"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.26785"
                        xFract="0.61324306"
                        y3="5.26785"
                        yFract="0.61324306"
                        z3="6.33873"
                        zFract="0.22000727"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.26785"
                        xFract="0.61324306"
                        y3="5.26785"
                        yFract="0.61324306"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a51"
                        x3="7.33314"
                        xFract="0.85366842"
                        y3="7.49764"
                        yFract="0.87281826"
                        z3="12.57495"
                        zFract="0.43645659"/>
                  <atom elementType="O"
                        id="a52"
                        x3="7.42352"
                        xFract="0.86418977"
                        y3="7.40726"
                        yFract="0.86229691"
                        z3="8.4198"
                        zFract="0.29223791"/>
                  <atom elementType="O"
                        id="a53"
                        x3="0.97278"
                        xFract="0.11324365"
                        y3="5.26785"
                        yFract="0.61324306"
                        z3="10.43009"
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                  <atom elementType="O"
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                        zFract="0.14395454"/>
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                        x3="7.43926"
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                        yFract="0.3660227"
                        z3="12.80181"
                        zFract="0.44433054"/>
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                        id="a67"
                        x3="5.26785"
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                        y3="0.97278"
                        yFract="0.11324365"
                        z3="2.0000"
                        zFract="0.06941683"/>
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                        id="a68"
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                        zFract="0.29649629"/>
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                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a3 a62" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a5 a65" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a70" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a69" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a66" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a66" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a70" order="S"/>
                  <bond atomRefs2="a14 a66" order="S"/>
                  <bond atomRefs2="a15 a68" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a68" order="S"/>
                  <bond atomRefs2="a17 a68" order="S"/>
                  <bond atomRefs2="a18 a69" order="S"/>
                  <bond atomRefs2="a19 a69" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a69" order="S"/>
                  <bond atomRefs2="a21 a68" 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 a51" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a65" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a62" 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 a67" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a37 a70" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a70" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
               </bondArray>
               <formula concise="Cu48O22">
                  <atomArray count="48 22" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3402.1948000000016</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.22O">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
