<?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">2022-08-03T19:37:59.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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="2.12512655"
                        xFract="0.24739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.56773926"
                        xFract="0.99739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.42020169"
                        xFract="0.74739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.27266412"
                        xFract="0.49739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.12512655"
                        xFract="0.24739108"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a49"
                        x3="1.05135777"
                        xFract="0.12239108"
                        y3="4.29507514"
                        yFract="0.5000"
                        z3="5.22130638"
                        zFract="0.18122327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a34 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:49CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s34;/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">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>
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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">-165.05059954</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-165.04539514</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-165.04799734</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1353</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1563507E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.12513"
                        xFract="0.24739148"
                        y3="3.22131"
                        yFract="0.37500042"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.12513"
                        xFract="0.24739148"
                        y3="5.36884"
                        yFract="0.62499954"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.15624"
                        xFract="0.25101307"
                        y3="7.46296"
                        yFract="0.86878108"
                        z3="5.46108"
                        zFract="0.18954543"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.56774"
                        xFract="0.99739117"
                        y3="5.36884"
                        yFract="0.62499954"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.56774"
                        xFract="0.99739117"
                        y3="7.51638"
                        yFract="0.87499983"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.26302"
                        xFract="0.96191798"
                        y3="5.67357"
                        yFract="0.66047389"
                        z3="5.68317"
                        zFract="0.19725382"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.2135"
                        xFract="0.72332844"
                        y3="5.2633"
                        yFract="0.61271338"
                        z3="6.88255"
                        zFract="0.2388824"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.08313"
                        xFract="0.00967736"
                        y3="7.72308"
                        yFract="0.89906227"
                        z3="6.88255"
                        zFract="0.2388824"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.52781"
                        xFract="0.75991802"
                        y3="7.40877"
                        yFract="0.86247269"
                        z3="8.14568"
                        zFract="0.28272364"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.4202"
                        xFract="0.74739088"
                        y3="3.22131"
                        yFract="0.37500042"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.16173"
                        xFract="0.01882738"
                        y3="3.40544"
                        yFract="0.39643544"
                        z3="9.44581"
                        zFract="0.3278491"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-0.12142"
                        xFract="-0.01413479"
                        y3="1.26106"
                        yFract="0.14680302"
                        z3="8.24295"
                        zFract="0.28609973"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.28267"
                        xFract="0.73138069"
                        y3="0.93623"
                        yFract="0.10898878"
                        z3="9.3857"
                        zFract="0.32576277"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.60749"
                        xFract="0.76919376"
                        y3="3.12229"
                        yFract="0.36347327"
                        z3="8.24295"
                        zFract="0.28609973"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.04372"
                        xFract="0.00508955"
                        y3="3.28744"
                        yFract="0.38269878"
                        z3="6.89259"
                        zFract="0.23923088"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.3788"
                        xFract="0.74257141"
                        y3="1.03237"
                        yFract="0.12018067"
                        z3="6.79846"
                        zFract="0.23596377"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-0.05353"
                        xFract="-0.00623156"
                        y3="1.12719"
                        yFract="0.13121889"
                        z3="5.46108"
                        zFract="0.18954543"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.56774"
                        xFract="0.99739117"
                        y3="3.22131"
                        yFract="0.37500042"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.56774"
                        xFract="0.99739117"
                        y3="1.07377"
                        yFract="0.12500014"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.4202"
                        xFract="0.74739088"
                        y3="1.07377"
                        yFract="0.12500014"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.47363"
                        xFract="0.7536108"
                        y3="3.19019"
                        yFract="0.37137767"
                        z3="5.46108"
                        zFract="0.18954543"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.2190"
                        xFract="0.72396871"
                        y3="5.28006"
                        yFract="0.61466445"
                        z3="9.4350"
                        zFract="0.3274739"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-0.20256"
                        xFract="-0.0235805"
                        y3="5.54899"
                        yFract="0.64597124"
                        z3="8.24931"
                        zFract="0.28632048"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.06638"
                        xFract="0.00772746"
                        y3="7.71758"
                        yFract="0.898422"
                        z3="9.4350"
                        zFract="0.3274739"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.27266"
                        xFract="0.4973906"
                        y3="5.36884"
                        yFract="0.62499954"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.4202"
                        xFract="0.74739088"
                        y3="7.51638"
                        yFract="0.87499983"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.27266"
                        xFract="0.4973906"
                        y3="7.51638"
                        yFract="0.87499983"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.0590"
                        xFract="0.23969313"
                        y3="5.30272"
                        yFract="0.61730236"
                        z3="6.89259"
                        zFract="0.23923088"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.01958"
                        xFract="0.23510415"
                        y3="0.86707"
                        yFract="0.1009377"
                        z3="6.88255"
                        zFract="0.2388824"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.23614"
                        xFract="0.49313922"
                        y3="1.1103"
                        yFract="0.12925269"
                        z3="5.48474"
                        zFract="0.19036663"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.27266"
                        xFract="0.4973906"
                        y3="3.22131"
                        yFract="0.37500042"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.27266"
                        xFract="0.4973906"
                        y3="1.07377"
                        yFract="0.12500014"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.12513"
                        xFract="0.24739148"
                        y3="1.07377"
                        yFract="0.12500014"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.42985"
                        xFract="0.28286467"
                        y3="2.91658"
                        yFract="0.33952607"
                        z3="5.68317"
                        zFract="0.19725382"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.21924"
                        xFract="0.49117185"
                        y3="5.39996"
                        yFract="0.6286223"
                        z3="5.46108"
                        zFract="0.18954543"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.03634"
                        xFract="0.23705522"
                        y3="0.87257"
                        yFract="0.10157797"
                        z3="9.4350"
                        zFract="0.3274739"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.47936"
                        xFract="0.52145304"
                        y3="3.32685"
                        yFract="0.38728659"
                        z3="6.88255"
                        zFract="0.2388824"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.16505"
                        xFract="0.48486346"
                        y3="1.18138"
                        yFract="0.13752728"
                        z3="8.14568"
                        zFract="0.28272364"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.45673"
                        xFract="0.75164343"
                        y3="7.47985"
                        yFract="0.87074728"
                        z3="5.48474"
                        zFract="0.19036663"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.4202"
                        xFract="0.74739088"
                        y3="5.36884"
                        yFract="0.62499954"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.12513"
                        xFract="0.24739148"
                        y3="7.51638"
                        yFract="0.87499983"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.4102"
                        xFract="0.51340196"
                        y3="7.65392"
                        yFract="0.89101119"
                        z3="9.3857"
                        zFract="0.32576277"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.08538"
                        xFract="0.47558889"
                        y3="5.46786"
                        yFract="0.6365267"
                        z3="8.24295"
                        zFract="0.28609973"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="1.94099"
                        xFract="0.2259553"
                        y3="5.18471"
                        yFract="0.60356453"
                        z3="9.44581"
                        zFract="0.3278491"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.22414"
                        xFract="0.25891747"
                        y3="7.32909"
                        yFract="0.85319695"
                        z3="8.24295"
                        zFract="0.28609973"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.31406"
                        xFract="0.50221007"
                        y3="7.55778"
                        yFract="0.8798193"
                        z3="6.79846"
                        zFract="0.23596377"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.47386"
                        xFract="0.52081278"
                        y3="3.31009"
                        yFract="0.38533552"
                        z3="9.4350"
                        zFract="0.3274739"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.30527"
                        xFract="0.26836201"
                        y3="3.04116"
                        yFract="0.35402873"
                        z3="8.24931"
                        zFract="0.28632048"/>
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                        id="a49"
                        x3="1.05136"
                        xFract="0.12239134"
                        y3="4.29508"
                        yFract="0.50000057"
                        z3="5.34761"
                        zFract="0.18560707"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a47 a48" 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:;s2;;;s5;s6;s3;s7;;;s11;;s7s13;s11s12;s13s14;s15;;;s16;s7s16s18s20;s7s9s14;s8s11s15;s8s23;;;s3;s3s23;s12s17;s16s20s29;s21s30;;s17s30;s29s30s31s33;s2s7s27s28s31;s12s29;s7s14s21s30s34s35;s13s16s29s30s36s37;s5s6s7s9s27;s6s21s35s39;;s9;s7s22s28s37s42;s11s23s28s43;s8s24s28s42s43s44;s3s9s27s35s39s42s43s45;s14s22s37s38s43;s11s15s28s29s34s36s37s38s44s47;s2s15s28s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
