<?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">2022-08-03T19:37:50.000</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="1.06256328"
                        xFract="0.12369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.50517598"
                        xFract="0.87369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="1.08497429"
                        yFract="0.12630446"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.35763841"
                        xFract="0.62369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="5.38004943"
                        yFract="0.62630446"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="7.52758699"
                        yFract="0.87630446"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.21010084"
                        xFract="0.37369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.06256328"
                        xFract="0.12369554"
                        y3="3.23251186"
                        yFract="0.37630446"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.13633206"
                        xFract="0.24869554"
                        y3="6.45381821"
                        yFract="0.75130446"
                        z3="11.66391917"
                        zFract="0.40483615"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a42 a49" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a45 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s42s43s44s45;/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">-166.60664578</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-166.60370435</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-166.60517507</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1781</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1593670E-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>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.06256"
                        xFract="0.12369516"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.06256"
                        xFract="0.12369516"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.12584"
                        xFract="0.13106174"
                        y3="7.46431"
                        yFract="0.86893823"
                        z3="5.43526"
                        zFract="0.18864926"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="7.50518"
                        xFract="0.87369601"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="7.50518"
                        xFract="0.87369601"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.45286"
                        xFract="0.86760531"
                        y3="5.42999"
                        yFract="0.63211816"
                        z3="5.41669"
                        zFract="0.18800473"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.23998"
                        xFract="0.60999864"
                        y3="5.30023"
                        yFract="0.61701249"
                        z3="6.73487"
                        zFract="0.23375666"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.62283"
                        xFract="0.88739193"
                        y3="7.60741"
                        yFract="0.88559685"
                        z3="6.73487"
                        zFract="0.23375666"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.47486"
                        xFract="0.63734159"
                        y3="7.38815"
                        yFract="0.86007227"
                        z3="8.0670"
                        zFract="0.27999279"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.35764"
                        xFract="0.62369572"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="7.63071"
                        xFract="0.88830926"
                        y3="3.35804"
                        yFract="0.39091749"
                        z3="9.28797"
                        zFract="0.32237072"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.37633"
                        xFract="0.85869627"
                        y3="1.21382"
                        yFract="0.1413037"
                        z3="8.0437"
                        zFract="0.27918408"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.23211"
                        xFract="0.60908248"
                        y3="0.95945"
                        yFract="0.11169188"
                        z3="9.28797"
                        zFract="0.32237072"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.48648"
                        xFract="0.6386943"
                        y3="3.10367"
                        yFract="0.36130567"
                        z3="8.0437"
                        zFract="0.27918408"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.59927"
                        xFract="0.88464925"
                        y3="3.32661"
                        yFract="0.38725865"
                        z3="6.71805"
                        zFract="0.23317287"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.26354"
                        xFract="0.61274132"
                        y3="0.99088"
                        yFract="0.11535072"
                        z3="6.71805"
                        zFract="0.23317287"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="7.46111"
                        xFract="0.86856571"
                        y3="1.12904"
                        yFract="0.13143425"
                        z3="5.40726"
                        zFract="0.18767743"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.50518"
                        xFract="0.87369601"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.50518"
                        xFract="0.87369601"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.35764"
                        xFract="0.62369572"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.4017"
                        xFract="0.62882486"
                        y3="3.18845"
                        yFract="0.37117511"
                        z3="5.40726"
                        zFract="0.18767743"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.30557"
                        xFract="0.61763413"
                        y3="5.18649"
                        yFract="0.60377174"
                        z3="9.30141"
                        zFract="0.3228372"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="7.38796"
                        xFract="0.86005015"
                        y3="5.51949"
                        yFract="0.64253707"
                        z3="8.0670"
                        zFract="0.27999279"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.55725"
                        xFract="0.8797576"
                        y3="7.72115"
                        yFract="0.89883759"
                        z3="9.30141"
                        zFract="0.3228372"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.2101"
                        xFract="0.37369544"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.35764"
                        xFract="0.62369572"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.2101"
                        xFract="0.37369544"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.97293"
                        xFract="0.11326112"
                        y3="5.29042"
                        yFract="0.61587048"
                        z3="6.74627"
                        zFract="0.23415234"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.98274"
                        xFract="0.11440312"
                        y3="0.96732"
                        yFract="0.11260804"
                        z3="6.73487"
                        zFract="0.23375666"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.16017"
                        xFract="0.36788297"
                        y3="1.13729"
                        yFract="0.13239466"
                        z3="5.41669"
                        zFract="0.18800473"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.2101"
                        xFract="0.37369544"
                        y3="3.23251"
                        yFract="0.37630424"
                        z3="4.14754"
                        zFract="0.14395454"/>
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                        id="a32"
                        x3="3.2101"
                        xFract="0.37369544"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.06256"
                        xFract="0.12369516"
                        y3="1.08497"
                        yFract="0.12630396"
                        z3="4.14754"
                        zFract="0.14395454"/>
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                        id="a34"
                        x3="1.1125"
                        xFract="0.12950879"
                        y3="3.1802"
                        yFract="0.37021471"
                        z3="5.41669"
                        zFract="0.18800473"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="3.14682"
                        xFract="0.36632887"
                        y3="5.44333"
                        yFract="0.6336711"
                        z3="5.43526"
                        zFract="0.18864926"/>
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                        id="a36"
                        x3="0.8690"
                        xFract="0.10116237"
                        y3="1.03291"
                        yFract="0.12024353"
                        z3="9.30141"
                        zFract="0.3228372"/>
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                        id="a37"
                        x3="3.28993"
                        xFract="0.38298864"
                        y3="3.35017"
                        yFract="0.39000133"
                        z3="6.73487"
                        zFract="0.23375666"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.07067"
                        xFract="0.35746406"
                        y3="1.20219"
                        yFract="0.13994982"
                        z3="8.0670"
                        zFract="0.27999279"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.40995"
                        xFract="0.62978526"
                        y3="7.47765"
                        yFract="0.87049117"
                        z3="5.41669"
                        zFract="0.18800473"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.35764"
                        xFract="0.62369572"
                        y3="5.38005"
                        yFract="0.62630453"
                        z3="4.14754"
                        zFract="0.14395454"/>
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                        id="a41"
                        x3="1.06256"
                        xFract="0.12369516"
                        y3="7.52759"
                        yFract="0.87630481"
                        z3="2.0000"
                        zFract="0.06941683"/>
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                        id="a42"
                        x3="3.46657"
                        xFract="0.40355173"
                        y3="7.78406"
                        yFract="0.9061611"
                        z3="9.41553"
                        zFract="0.32679812"/>
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                        id="a43"
                        x3="3.10827"
                        xFract="0.36184117"
                        y3="5.48188"
                        yFract="0.6381588"
                        z3="8.15283"
                        zFract="0.28297181"/>
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                        id="a44"
                        x3="0.80609"
                        xFract="0.09383887"
                        y3="5.12358"
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                        z3="9.41553"
                        zFract="0.32679812"/>
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                        yFract="0.86445054"
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                        x3="3.29973"
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                        yFract="0.88673885"
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                        zFract="0.23415234"/>
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                        y3="3.28458"
                        yFract="0.38236584"
                        z3="9.30141"
                        zFract="0.3228372"/>
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                        yFract="0.36265838"
                        z3="8.0670"
                        zFract="0.27999279"/>
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                        x3="2.13633"
                        xFract="0.2486953"
                        y3="6.45382"
                        yFract="0.75130467"
                        z3="9.71124"
                        zFract="0.33706175"/>
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                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" 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="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a37" 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="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 a47" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a48" 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="a42 a49" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a49" 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;s5s6;s7s8;;;s11;s12;s7s11s12s13;s6s11s12s14;s12s13s14;s12s15s16;s6s15s17;;s16s17;s7s14s15s16s18s20;s7s9s14;s6s7s8s9s11s15s22;s8s9s23;;;s3;s2s3;;s16s20s29;s21s30;;s29s30;s2s28s29s31s33;s2s7s27s28s31;s29;s14s21s30s31s34s35;s13s16s29s30s36s37;s5s7s8s9s27;s6s7s21s35s39;;s9;s7s22s28s37s42;s28s43;s28s42s44;s3s9s27s35s39s42s43s45;s14s22s37s38s43;s28s29s34s36s37s38s44s47;s42s43s44s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
