<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T22:56:13.000</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="0.78291635"
                        xFract="0.06444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.33853148"
                        xFract="0.43944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.81999311"
                        xFract="0.31444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.37560824"
                        xFract="0.68944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.89414661"
                        xFract="0.81444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.41268499"
                        xFract="0.93944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.37560824"
                        xFract="0.68944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.78291635"
                        xFract="0.06444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.85706986"
                        xFract="0.56444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.85706986"
                        xFract="0.56444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.89414661"
                        xFract="0.81444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.37560824"
                        xFract="0.68944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.41268499"
                        xFract="0.93944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.85706986"
                        xFract="0.56444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.78291635"
                        xFract="0.06444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.37560824"
                        xFract="0.68944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.41268499"
                        xFract="0.93944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.89414661"
                        xFract="0.81444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.37560824"
                        xFract="0.68944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.41268499"
                        xFract="0.93944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.89414661"
                        xFract="0.81444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.41268499"
                        xFract="0.93944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.37560824"
                        xFract="0.68944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.89414661"
                        xFract="0.81444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.30145473"
                        xFract="0.18944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.85706986"
                        xFract="0.56444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.81999311"
                        xFract="0.31444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.30145473"
                        xFract="0.18944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.30145473"
                        xFract="0.18944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.33853148"
                        xFract="0.43944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.81999311"
                        xFract="0.31444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.30145473"
                        xFract="0.18944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.33853148"
                        xFract="0.43944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.81999311"
                        xFract="0.31444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.33853148"
                        xFract="0.43944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.33853148"
                        xFract="0.43944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.85706986"
                        xFract="0.56444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.30145473"
                        xFract="0.18944654"
                        y3="3.2324537"
                        yFract="0.37629769"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.89414661"
                        xFract="0.81444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.41268499"
                        xFract="0.93944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.78291635"
                        xFract="0.06444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.81999311"
                        xFract="0.31444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.30145473"
                        xFract="0.18944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.33853148"
                        xFract="0.43944654"
                        y3="7.52752884"
                        yFract="0.87629769"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.78291635"
                        xFract="0.06444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.85706986"
                        xFract="0.56444654"
                        y3="5.37999127"
                        yFract="0.62629769"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.81999311"
                        xFract="0.31444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.78291635"
                        xFract="0.06444654"
                        y3="1.08491614"
                        yFract="0.12629769"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.89414661"
                        xFract="0.81444654"
                        y3="4.30622249"
                        yFract="0.50129769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a50"
                        x3="6.85706986"
                        xFract="0.56444654"
                        y3="6.45376005"
                        yFract="0.75129769"
                        z3="5.03707687"
                        zFract="0.20482007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
               </bondArray>
               <formula concise="Cu48O2">
                  <atomArray count="48 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3082.2067999999986</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.2O">
                  <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/rA:50CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s5s16s17s39;s7s26s35s46;/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">540.0000</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 2</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">-162.45531012</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-162.44206458</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-162.44868735</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5166</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8437200E-02</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="0.78292"
                        xFract="0.06444684"
                        y3="1.08492"
                        yFract="0.12629814"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.33853"
                        xFract="0.43944642"
                        y3="7.52753"
                        yFract="0.87629783"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.41378"
                        xFract="0.2810087"
                        y3="5.1317"
                        yFract="0.59739351"
                        z3="5.87649"
                        zFract="0.23895269"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.37561"
                        xFract="0.68944669"
                        y3="7.52753"
                        yFract="0.87629783"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.89415"
                        xFract="0.81444682"
                        y3="5.37999"
                        yFract="0.62629754"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.08826"
                        xFract="0.99505717"
                        y3="7.56569"
                        yFract="0.88074012"
                        z3="4.33758"
                        zFract="0.17637679"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.55962"
                        xFract="0.70459365"
                        y3="7.76968"
                        yFract="0.90448709"
                        z3="4.49834"
                        zFract="0.18291369"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.18913"
                        xFract="0.09788442"
                        y3="5.62828"
                        yFract="0.65520158"
                        z3="5.87649"
                        zFract="0.23895269"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.37527"
                        xFract="0.6071027"
                        y3="6.19827"
                        yFract="0.72155548"
                        z3="6.97675"
                        zFract="0.283692"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.85707"
                        xFract="0.56444655"
                        y3="1.08492"
                        yFract="0.12629814"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.04541"
                        xFract="0.74458194"
                        y3="2.08504"
                        yFract="0.24272451"
                        z3="6.70777"
                        zFract="0.27275461"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.10287"
                        xFract="0.58467982"
                        y3="3.59403"
                        yFract="0.41838965"
                        z3="6.98485"
                        zFract="0.28402137"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.55549"
                        xFract="0.95120168"
                        y3="2.43971"
                        yFract="0.28401249"
                        z3="7.07204"
                        zFract="0.28756673"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.70581"
                        xFract="0.63431143"
                        y3="0.0848"
                        yFract="0.00987177"
                        z3="6.70777"
                        zFract="0.27275461"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.05831"
                        xFract="0.08711584"
                        y3="0.97354"
                        yFract="0.11333213"
                        z3="5.80547"
                        zFract="0.23606485"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.1916"
                        xFract="0.67429972"
                        y3="2.99031"
                        yFract="0.34810916"
                        z3="4.49834"
                        zFract="0.18291369"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.55165"
                        xFract="0.95088558"
                        y3="2.93414"
                        yFract="0.34157028"
                        z3="4.53034"
                        zFract="0.18421489"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.89415"
                        xFract="0.81444682"
                        y3="1.08492"
                        yFract="0.12629814"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.37561"
                        xFract="0.68944669"
                        y3="3.23245"
                        yFract="0.37629726"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.41268"
                        xFract="0.93944613"
                        y3="3.23245"
                        yFract="0.37629726"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="10.63877"
                        xFract="0.87574096"
                        y3="0.48305"
                        yFract="0.05623301"
                        z3="5.76125"
                        zFract="0.23426675"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.08134"
                        xFract="0.00669558"
                        y3="7.50897"
                        yFract="0.87413721"
                        z3="6.93772"
                        zFract="0.28210495"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.64835"
                        xFract="0.79421355"
                        y3="7.16596"
                        yFract="0.83420659"
                        z3="6.98485"
                        zFract="0.28402137"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.37595"
                        xFract="0.77179067"
                        y3="4.56171"
                        yFract="0.5310396"
                        z3="6.97675"
                        zFract="0.283692"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.30145"
                        xFract="0.18944615"
                        y3="7.52753"
                        yFract="0.87629783"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.85707"
                        xFract="0.56444655"
                        y3="5.37999"
                        yFract="0.62629754"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.81999"
                        xFract="0.31444628"
                        y3="5.37999"
                        yFract="0.62629754"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.53082"
                        xFract="0.20832697"
                        y3="7.54162"
                        yFract="0.87793808"
                        z3="4.44278"
                        zFract="0.18065448"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.07208"
                        xFract="0.17056533"
                        y3="3.21836"
                        yFract="0.37465701"
                        z3="4.44278"
                        zFract="0.18065448"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.66296"
                        xFract="0.3838362"
                        y3="3.19429"
                        yFract="0.37185496"
                        z3="4.33758"
                        zFract="0.17637679"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.81999"
                        xFract="0.31444628"
                        y3="1.08492"
                        yFract="0.12629814"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.30145"
                        xFract="0.18944615"
                        y3="3.23245"
                        yFract="0.37629726"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.33853"
                        xFract="0.43944642"
                        y3="3.23245"
                        yFract="0.37629726"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.5446"
                        xFract="0.29177728"
                        y3="1.19629"
                        yFract="0.13926299"
                        z3="5.80547"
                        zFract="0.23606485"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.19957"
                        xFract="0.42800779"
                        y3="7.82584"
                        yFract="0.91102481"
                        z3="4.53034"
                        zFract="0.18421489"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.52156"
                        xFract="0.37219672"
                        y3="3.25101"
                        yFract="0.37845787"
                        z3="6.93772"
                        zFract="0.28210495"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.11245"
                        xFract="0.50315241"
                        y3="1.68678"
                        yFract="0.19636211"
                        z3="5.76125"
                        zFract="0.23426675"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="1.88333"
                        xFract="0.15502819"
                        y3="3.19394"
                        yFract="0.37181422"
                        z3="6.95029"
                        zFract="0.28261607"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.98962"
                        xFract="0.90462152"
                        y3="5.76306"
                        yFract="0.67089164"
                        z3="5.57779"
                        zFract="0.22680681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.41268"
                        xFract="0.93944613"
                        y3="7.52753"
                        yFract="0.87629783"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.78292"
                        xFract="0.06444684"
                        y3="5.37999"
                        yFract="0.62629754"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.87465"
                        xFract="0.40126167"
                        y3="5.96627"
                        yFract="0.6945478"
                        z3="7.60646"
                        zFract="0.30929758"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.71958"
                        xFract="0.22386494"
                        y3="7.56604"
                        yFract="0.88078087"
                        z3="6.95029"
                        zFract="0.28261607"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.19573"
                        xFract="0.42769169"
                        y3="8.32027"
                        yFract="0.96858259"
                        z3="7.07204"
                        zFract="0.28756673"/>
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                        x3="-0.27174"
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                        zFract="0.22680681"/>
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                        y3="1.29338"
                        yFract="0.15056547"
                        z3="8.11967"
                        zFract="0.33016597"/>
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                        yFract="0.10202965"
                        z3="8.11967"
                        zFract="0.33016597"/>
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                        xFract="0.816145"
                        y3="4.06245"
                        yFract="0.47291955"
                        z3="4.93248"
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                        xFract="0.56274837"
                        y3="6.69753"
                        yFract="0.77967553"
                        z3="4.93248"
                        zFract="0.2005669"/>
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                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="Cu48O2">
                  <atomArray count="48 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3082.2067999999986</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.2O">
                  <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/rA:50CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO5O5/rB:;;;;;s4;s3;;;;s9s11;s11;s11;s1;s10s11;s13;s17;s16;s17;s11s13s18;s8;s9;s9s11s12s23;;;s3;s25s27;s1;s27s29;s30;s29;s30;s15s31;s2s28;s3s12s30s34;s10s12s14s30s34s36;s15s29s36;s5s6s23s24;s6;s8s29;s3s9;s22s28;s35s42s43;s8;s3s9s12s26s30s36s42;s34s36;s15s47;s5s16s17s24s39;s7s9s26s35s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
