<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T23:05:20.000</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="0.76323099"
                        xFract="0.06282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.31884612"
                        xFract="0.43782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.80030775"
                        xFract="0.31282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.35592288"
                        xFract="0.68782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.87446125"
                        xFract="0.81282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.39299963"
                        xFract="0.93782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.35592288"
                        xFract="0.68782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.76323099"
                        xFract="0.06282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.8373845"
                        xFract="0.56282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.8373845"
                        xFract="0.56282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.87446125"
                        xFract="0.81282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.35592288"
                        xFract="0.68782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.39299963"
                        xFract="0.93782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.8373845"
                        xFract="0.56282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.76323099"
                        xFract="0.06282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.35592288"
                        xFract="0.68782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.39299963"
                        xFract="0.93782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.87446125"
                        xFract="0.81282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.35592288"
                        xFract="0.68782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.39299963"
                        xFract="0.93782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.87446125"
                        xFract="0.81282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.39299963"
                        xFract="0.93782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.35592288"
                        xFract="0.68782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.87446125"
                        xFract="0.81282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.28176937"
                        xFract="0.18782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.8373845"
                        xFract="0.56282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.80030775"
                        xFract="0.31282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.28176937"
                        xFract="0.18782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.28176937"
                        xFract="0.18782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.31884612"
                        xFract="0.43782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.80030775"
                        xFract="0.31282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.28176937"
                        xFract="0.18782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.31884612"
                        xFract="0.43782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.80030775"
                        xFract="0.31282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.31884612"
                        xFract="0.43782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.31884612"
                        xFract="0.43782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.8373845"
                        xFract="0.56282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.28176937"
                        xFract="0.18782612"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.87446125"
                        xFract="0.81282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.39299963"
                        xFract="0.93782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.76323099"
                        xFract="0.06282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.80030775"
                        xFract="0.31282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.28176937"
                        xFract="0.18782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.31884612"
                        xFract="0.43782612"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.76323099"
                        xFract="0.06282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.8373845"
                        xFract="0.56282612"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.80030775"
                        xFract="0.31282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.76323099"
                        xFract="0.06282612"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="O"
                        id="a49"
                        x3="6.8373845"
                        xFract="0.56282612"
                        y3="6.45381821"
                        yFract="0.75130446"
                        z3="5.03707687"
                        zFract="0.20482007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
               </bondArray>
               <formula concise="Cu48O">
                  <atomArray count="48 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3066.2073999999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;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">534.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">48 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-155.66934473</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-155.65744518</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-155.66339495</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.4785</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7831325E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.76323"
                        xFract="0.06282604"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.31885"
                        xFract="0.43782644"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.58691"
                        xFract="0.21294408"
                        y3="5.27049"
                        yFract="0.61355038"
                        z3="5.57273"
                        zFract="0.22660106"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.35592"
                        xFract="0.68782588"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.87446"
                        xFract="0.81282602"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.89066"
                        xFract="0.89647553"
                        y3="7.61501"
                        yFract="0.88648158"
                        z3="4.36619"
                        zFract="0.17754014"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.44996"
                        xFract="0.69556688"
                        y3="8.03451"
                        yFract="0.93531658"
                        z3="4.57997"
                        zFract="0.18623297"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.76323"
                        xFract="0.06282604"
                        y3="6.88151"
                        yFract="0.80109309"
                        z3="5.39973"
                        zFract="0.21956645"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.83738"
                        xFract="0.56282575"
                        y3="6.82708"
                        yFract="0.79475676"
                        z3="6.56586"
                        zFract="0.26698419"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.83738"
                        xFract="0.56282575"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="10.38387"
                        xFract="0.85475861"
                        y3="1.22187"
                        yFract="0.14224082"
                        z3="8.11923"
                        zFract="0.33014808"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.97658"
                        xFract="0.73891613"
                        y3="2.95899"
                        yFract="0.34446312"
                        z3="6.80256"
                        zFract="0.276609"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.63039"
                        xFract="0.95736714"
                        y3="3.02275"
                        yFract="0.35188558"
                        z3="6.86476"
                        zFract="0.27913821"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.83738"
                        xFract="0.56282575"
                        y3="0.4587"
                        yFract="0.05339837"
                        z3="7.63784"
                        zFract="0.31057357"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.76323"
                        xFract="0.06282604"
                        y3="0.83202"
                        yFract="0.09685744"
                        z3="5.81412"
                        zFract="0.23641658"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.69591"
                        xFract="0.7158125"
                        y3="3.27186"
                        yFract="0.38088507"
                        z3="4.41749"
                        zFract="0.17962613"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.50588"
                        xFract="0.94711798"
                        y3="3.07493"
                        yFract="0.35795998"
                        z3="4.38638"
                        zFract="0.17836112"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.87446"
                        xFract="0.81282602"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.35592"
                        xFract="0.68782588"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.3930"
                        xFract="0.93782615"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="10.3634"
                        xFract="0.8530736"
                        y3="1.11113"
                        yFract="0.12934931"
                        z3="5.77326"
                        zFract="0.23475511"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.43167"
                        xFract="0.94100931"
                        y3="7.66215"
                        yFract="0.89196926"
                        z3="7.1175"
                        zFract="0.28941525"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.97478"
                        xFract="0.73876796"
                        y3="8.05267"
                        yFract="0.93743063"
                        z3="7.0257"
                        zFract="0.28568243"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.96015"
                        xFract="0.73756368"
                        y3="5.53078"
                        yFract="0.64385137"
                        z3="6.68539"
                        zFract="0.27184458"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.28177"
                        xFract="0.18782617"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.83738"
                        xFract="0.56282575"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.80031"
                        xFract="0.31282631"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.78411"
                        xFract="0.22917679"
                        y3="7.61501"
                        yFract="0.88648158"
                        z3="4.36619"
                        zFract="0.17754014"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.16889"
                        xFract="0.17853434"
                        y3="3.07493"
                        yFract="0.35795998"
                        z3="4.38638"
                        zFract="0.17836112"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.97886"
                        xFract="0.40983982"
                        y3="3.27186"
                        yFract="0.38088507"
                        z3="4.41749"
                        zFract="0.17962613"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.80031"
                        xFract="0.31282631"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.28177"
                        xFract="0.18782617"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.31885"
                        xFract="0.43782644"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.31137"
                        xFract="0.27257872"
                        y3="1.11113"
                        yFract="0.12934931"
                        z3="5.77326"
                        zFract="0.23475511"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.22481"
                        xFract="0.43008544"
                        y3="8.03451"
                        yFract="0.93531658"
                        z3="4.57997"
                        zFract="0.18623297"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.69819"
                        xFract="0.38673619"
                        y3="2.95899"
                        yFract="0.34446312"
                        z3="6.80256"
                        zFract="0.276609"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.83738"
                        xFract="0.56282575"
                        y3="1.9036"
                        yFract="0.22160264"
                        z3="5.74473"
                        zFract="0.23359501"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.04438"
                        xFract="0.16828518"
                        y3="3.02275"
                        yFract="0.35188558"
                        z3="6.86476"
                        zFract="0.27913821"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.08786"
                        xFract="0.91270825"
                        y3="5.27049"
                        yFract="0.61355038"
                        z3="5.57273"
                        zFract="0.22660106"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.3930"
                        xFract="0.93782615"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.76323"
                        xFract="0.06282604"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.71462"
                        xFract="0.38808864"
                        y3="5.53078"
                        yFract="0.64385137"
                        z3="6.68539"
                        zFract="0.27184458"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.2431"
                        xFract="0.18464301"
                        y3="7.66215"
                        yFract="0.89196926"
                        z3="7.1175"
                        zFract="0.28941525"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="4.69999"
                        xFract="0.38688436"
                        y3="8.05267"
                        yFract="0.93743063"
                        z3="7.0257"
                        zFract="0.28568243"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.76323"
                        xFract="0.06282604"
                        y3="5.15437"
                        yFract="0.60003258"
                        z3="7.16958"
                        zFract="0.29153295"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.83738"
                        xFract="0.56282575"
                        y3="4.32002"
                        yFract="0.50290389"
                        z3="6.05375"
                        zFract="0.24616053"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.2909"
                        xFract="0.27089371"
                        y3="1.22187"
                        yFract="0.14224082"
                        z3="8.11923"
                        zFract="0.33014808"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.76323"
                        xFract="0.06282604"
                        y3="1.06848"
                        yFract="0.12438432"
                        z3="8.12925"
                        zFract="0.33055552"/>
                  <atom elementType="O"
                        id="a49"
                        x3="6.83738"
                        xFract="0.56282575"
                        y3="6.9750"
                        yFract="0.81197648"
                        z3="4.54792"
                        zFract="0.18492974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" 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:;;;;s5;s4s6;s3;;;;s11;s11s12;;s1;s5s12;s13;s16;s16;s17;s11s12s13s17s18;;s7s9s22;s9s12s23;;;s3;s3s8s25s27;s1s3;s27;s30;s29;s30;s15s29s31;s2s28;s30s34;s10s12s14s16s30s36;s3s29s34s36;s5s6s13s17s24;s6;s8;s3s9s36;s8;s9s35s42s43;s3s8s38;s9s12s16s24s30s36s37s42;s34s36s38;s15s38s47;s7s9s26s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
