<?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">2022-08-03T23:03:17.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</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="0.74738389"
                        xFract="0.06152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.30299902"
                        xFract="0.43652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.78446065"
                        xFract="0.31152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.34007578"
                        xFract="0.68652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.85861415"
                        xFract="0.81152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.37715253"
                        xFract="0.93652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.34007578"
                        xFract="0.68652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.74738389"
                        xFract="0.06152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.8215374"
                        xFract="0.56152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.8215374"
                        xFract="0.56152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.85861415"
                        xFract="0.81152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.34007578"
                        xFract="0.68652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.37715253"
                        xFract="0.93652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.8215374"
                        xFract="0.56152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.74738389"
                        xFract="0.06152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.34007578"
                        xFract="0.68652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.37715253"
                        xFract="0.93652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.85861415"
                        xFract="0.81152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.34007578"
                        xFract="0.68652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.37715253"
                        xFract="0.93652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.85861415"
                        xFract="0.81152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.37715253"
                        xFract="0.93652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.34007578"
                        xFract="0.68652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.85861415"
                        xFract="0.81152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.26592227"
                        xFract="0.18652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.8215374"
                        xFract="0.56152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.78446065"
                        xFract="0.31152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.26592227"
                        xFract="0.18652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.26592227"
                        xFract="0.18652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.30299902"
                        xFract="0.43652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.78446065"
                        xFract="0.31152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.26592227"
                        xFract="0.18652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.30299902"
                        xFract="0.43652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.78446065"
                        xFract="0.31152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.30299902"
                        xFract="0.43652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.30299902"
                        xFract="0.43652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.8215374"
                        xFract="0.56152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.26592227"
                        xFract="0.18652165"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.85861415"
                        xFract="0.81152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.37715253"
                        xFract="0.93652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.74738389"
                        xFract="0.06152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.78446065"
                        xFract="0.31152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.26592227"
                        xFract="0.18652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.30299902"
                        xFract="0.43652165"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.74738389"
                        xFract="0.06152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.8215374"
                        xFract="0.56152165"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.78446065"
                        xFract="0.31152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.74738389"
                        xFract="0.06152165"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="O"
                        id="a49"
                        x3="3.78446065"
                        xFract="0.31152165"
                        y3="6.45381821"
                        yFract="0.75130446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a42 a49" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
               </bondArray>
               <formula concise="Cu48O">
                  <atomArray count="48 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3066.2073999999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.O">
                  <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/rA:49CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s3s42s43s44;/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">534.0000</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 1</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">3 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>
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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">-154.74527663</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-154.74188374</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-154.74358018</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.3863</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2936540E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</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="0.74738"
                        xFract="0.06152133"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.3030"
                        xFract="0.43652173"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.78446"
                        xFract="0.3115216"
                        y3="3.84133"
                        yFract="0.44717844"
                        z3="5.37088"
                        zFract="0.21839334"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.34008"
                        xFract="0.686522"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.85861"
                        xFract="0.81152131"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.12383"
                        xFract="0.91566915"
                        y3="7.50262"
                        yFract="0.87339799"
                        z3="4.36759"
                        zFract="0.17759707"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.5934"
                        xFract="0.70737429"
                        y3="7.50262"
                        yFract="0.87339799"
                        z3="4.36759"
                        zFract="0.17759707"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.31085"
                        xFract="0.02558793"
                        y3="5.57357"
                        yFract="0.64883265"
                        z3="5.76017"
                        zFract="0.23422283"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.5622"
                        xFract="0.62249003"
                        y3="5.47601"
                        yFract="0.63747546"
                        z3="8.03738"
                        zFract="0.32681986"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.82154"
                        xFract="0.56152186"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.85861"
                        xFract="0.81152131"
                        y3="0.50874"
                        yFract="0.05922364"
                        z3="8.12615"
                        zFract="0.33042946"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.56467"
                        xFract="0.70500935"
                        y3="3.46026"
                        yFract="0.40281717"
                        z3="6.89724"
                        zFract="0.28045893"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.15256"
                        xFract="0.91803409"
                        y3="3.46026"
                        yFract="0.40281717"
                        z3="6.89724"
                        zFract="0.28045893"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.58925"
                        xFract="0.62471668"
                        y3="1.38828"
                        yFract="0.16161301"
                        z3="7.63894"
                        zFract="0.31061829"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.41632"
                        xFract="0.11658579"
                        y3="1.00694"
                        yFract="0.1172203"
                        z3="5.76371"
                        zFract="0.23436678"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.53849"
                        xFract="0.70285431"
                        y3="3.25799"
                        yFract="0.37927043"
                        z3="4.43376"
                        zFract="0.18028771"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.17874"
                        xFract="0.92018912"
                        y3="3.25799"
                        yFract="0.37927043"
                        z3="4.43376"
                        zFract="0.18028771"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.85861"
                        xFract="0.81152131"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.34008"
                        xFract="0.686522"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.37715"
                        xFract="0.93652144"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.85861"
                        xFract="0.81152131"
                        y3="0.96517"
                        yFract="0.11235776"
                        z3="5.8092"
                        zFract="0.23621652"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.59966"
                        xFract="0.95483757"
                        y3="7.78289"
                        yFract="0.9060249"
                        z3="6.76364"
                        zFract="0.27502642"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.11757"
                        xFract="0.66820587"
                        y3="7.78289"
                        yFract="0.9060249"
                        z3="6.76364"
                        zFract="0.27502642"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.85861"
                        xFract="0.81152131"
                        y3="6.5300"
                        yFract="0.76017296"
                        z3="7.97164"
                        zFract="0.3241467"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.26592"
                        xFract="0.18652146"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.82154"
                        xFract="0.56152186"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.78446"
                        xFract="0.3115216"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.57237"
                        xFract="0.1294312"
                        y3="7.49195"
                        yFract="0.87215587"
                        z3="4.32659"
                        zFract="0.17592991"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.68682"
                        xFract="0.13885227"
                        y3="3.21739"
                        yFract="0.37454409"
                        z3="4.30936"
                        zFract="0.17522929"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.88211"
                        xFract="0.48419175"
                        y3="3.21739"
                        yFract="0.37454409"
                        z3="4.30936"
                        zFract="0.17522929"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.78446"
                        xFract="0.3115216"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.26592"
                        xFract="0.18652146"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.3030"
                        xFract="0.43652173"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.78446"
                        xFract="0.3115216"
                        y3="1.57063"
                        yFract="0.18284081"
                        z3="5.79592"
                        zFract="0.23567652"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.99655"
                        xFract="0.49361199"
                        y3="7.49195"
                        yFract="0.87215587"
                        z3="4.32659"
                        zFract="0.17592991"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.04867"
                        xFract="0.4979023"
                        y3="3.49073"
                        yFract="0.40636425"
                        z3="6.81052"
                        zFract="0.27693268"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.1526"
                        xFract="0.5064574"
                        y3="1.00694"
                        yFract="0.1172203"
                        z3="5.76371"
                        zFract="0.23436678"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="1.52025"
                        xFract="0.12514089"
                        y3="3.49073"
                        yFract="0.40636425"
                        z3="6.81052"
                        zFract="0.27693268"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.85861"
                        xFract="0.81152131"
                        y3="5.31267"
                        yFract="0.61846066"
                        z3="5.89065"
                        zFract="0.23952848"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.37715"
                        xFract="0.93652144"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.74738"
                        xFract="0.06152133"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.78446"
                        xFract="0.3115216"
                        y3="5.29045"
                        yFract="0.61587398"
                        z3="7.33315"
                        zFract="0.29818411"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="1.96947"
                        xFract="0.16211889"
                        y3="7.35184"
                        yFract="0.85584533"
                        z3="6.80511"
                        zFract="0.27671269"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.59945"
                        xFract="0.46092431"
                        y3="7.35184"
                        yFract="0.85584533"
                        z3="6.80511"
                        zFract="0.27671269"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.00672"
                        xFract="0.00055316"
                        y3="5.47601"
                        yFract="0.63747546"
                        z3="8.03738"
                        zFract="0.32681986"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="7.25807"
                        xFract="0.59745527"
                        y3="5.57357"
                        yFract="0.64883265"
                        z3="5.76017"
                        zFract="0.23422283"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.78446"
                        xFract="0.3115216"
                        y3="2.9504"
                        yFract="0.34346314"
                        z3="7.77526"
                        zFract="0.3161614"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-0.02033"
                        xFract="-0.00167348"
                        y3="1.38828"
                        yFract="0.16161301"
                        z3="7.63894"
                        zFract="0.31061829"/>
                  <atom elementType="O"
                        id="a49"
                        x3="3.78446"
                        xFract="0.3115216"
                        y3="7.11005"
                        yFract="0.82769798"
                        z3="7.37433"
                        zFract="0.29985859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a49" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
               </bondArray>
               <formula concise="Cu48O">
                  <atomArray count="48 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3066.2073999999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.O">
                  <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/rA:49CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3/rB:;;;;s5;s4s5s6;;;;;s9;s12;s11s12;s1;s5s12;s5s13s16;;s16;s17;s11s18;s6;s7;s9s22s23;;;s3;s25;s1s3s15;s3s10s16s26;;s29;s30;s3s15s31;s2s7s26;s12s30;s10s14s30s34;s8s29;s5s12s13s24;s6;s8s28s29;s3;s8s28;s23s35;s8;s9s23s26s36s39s44;s3s34s36s38s42;s15;s42s43s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
