<?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">2022-08-03T19:13:09.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.55755417"
                        xFract="0.99620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="2.07148003"
                        yFract="0.24114596"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.4100166"
                        xFract="0.74620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="6.36655517"
                        yFract="0.74114596"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="8.51409274"
                        yFract="0.99114596"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.26247904"
                        xFract="0.49620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.11494147"
                        xFract="0.24620541"
                        y3="4.2190176"
                        yFract="0.49114596"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="O"
                        id="a49"
                        x3="1.04117269"
                        xFract="0.12120541"
                        y3="0.99771125"
                        yFract="0.11614596"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a50"
                        x3="1.04117269"
                        xFract="0.12120541"
                        y3="0.99771125"
                        yFract="0.11614596"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a51"
                        x3="3.18871025"
                        xFract="0.37120541"
                        y3="7.44032395"
                        yFract="0.86614596"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a52"
                        x3="7.48378539"
                        xFract="0.87120541"
                        y3="3.14524882"
                        yFract="0.36614596"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a53"
                        x3="5.33624782"
                        xFract="0.62120541"
                        y3="0.99771125"
                        yFract="0.11614596"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a54"
                        x3="7.48378539"
                        xFract="0.87120541"
                        y3="3.14524882"
                        yFract="0.36614596"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a55"
                        x3="5.33624782"
                        xFract="0.62120541"
                        y3="5.29278638"
                        yFract="0.61614596"
                        z3="10.59015018"
                        zFract="0.36756733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a14 a52" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a16 a54" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a42 a51" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a43 a51" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a45 a51" order="S"/>
               </bondArray>
               <formula concise="Cu48O7">
                  <atomArray count="48 7" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3162.2037999999993</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.7O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55/rA:55CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O1O4O4O1O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s33;s29;s42s43s44s45;s11s12s13s14;s32;s15s16s17s21;s7s14s37s43;/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">570.0000</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 7</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">
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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">-202.62295573</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-202.61576189</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-202.61935881</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1244</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1705784E-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="2.11494"
                        xFract="0.24620524"
                        y3="4.21902"
                        yFract="0.49114624"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.11494"
                        xFract="0.24620524"
                        y3="6.36656"
                        yFract="0.74114652"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.34409"
                        xFract="0.27288114"
                        y3="8.28887"
                        yFract="0.96492724"
                        z3="6.69544"
                        zFract="0.23238811"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.55755"
                        xFract="0.99620492"
                        y3="6.36656"
                        yFract="0.74114652"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.55755"
                        xFract="0.99620492"
                        y3="8.51409"
                        yFract="0.99114564"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.57559"
                        xFract="0.998305"
                        y3="6.38677"
                        yFract="0.74349922"
                        z3="6.46333"
                        zFract="0.22433194"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.6088"
                        xFract="0.76934626"
                        y3="6.51028"
                        yFract="0.75787731"
                        z3="7.96708"
                        zFract="0.27652472"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.43702"
                        xFract="0.98217374"
                        y3="8.31621"
                        yFract="0.96810996"
                        z3="8.07231"
                        zFract="0.28017709"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.33316"
                        xFract="0.73725835"
                        y3="-0.0899"
                        yFract="-0.01046547"
                        z3="9.46957"
                        zFract="0.32867377"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.41002"
                        xFract="0.74620581"
                        y3="4.21902"
                        yFract="0.49114624"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.26722"
                        xFract="0.03110772"
                        y3="4.45212"
                        yFract="0.51828197"
                        z3="11.14949"
                        zFract="0.38698113"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-0.00676"
                        xFract="-0.00078695"
                        y3="2.05765"
                        yFract="0.23953597"
                        z3="10.23653"
                        zFract="0.35529373"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.1853"
                        xFract="0.72004561"
                        y3="1.7781"
                        yFract="0.20699289"
                        z3="11.11984"
                        zFract="0.38595202"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.43611"
                        xFract="0.749243"
                        y3="4.21147"
                        yFract="0.49026733"
                        z3="10.07114"
                        zFract="0.34955331"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.20443"
                        xFract="0.02379819"
                        y3="4.55151"
                        yFract="0.5298522"
                        z3="8.03865"
                        zFract="0.2790088"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.0528"
                        xFract="0.70462097"
                        y3="1.85226"
                        yFract="0.21562603"
                        z3="8.00737"
                        zFract="0.27792312"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.2807"
                        xFract="0.96397615"
                        y3="2.33985"
                        yFract="0.27238755"
                        z3="6.90546"
                        zFract="0.23967757"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.55755"
                        xFract="0.99620492"
                        y3="4.21902"
                        yFract="0.49114624"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.55755"
                        xFract="0.99620492"
                        y3="2.07148"
                        yFract="0.24114596"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.41002"
                        xFract="0.74620581"
                        y3="2.07148"
                        yFract="0.24114596"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.3589"
                        xFract="0.7402548"
                        y3="4.26641"
                        yFract="0.49666302"
                        z3="6.51786"
                        zFract="0.22622459"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.60278"
                        xFract="0.76864546"
                        y3="6.53511"
                        yFract="0.76076783"
                        z3="10.96895"
                        zFract="0.38071487"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.10437"
                        xFract="0.01214996"
                        y3="6.40667"
                        yFract="0.74581582"
                        z3="9.63417"
                        zFract="0.33438677"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.14913"
                        xFract="0.94865977"
                        y3="8.3282"
                        yFract="0.96950574"
                        z3="11.08502"
                        zFract="0.38474348"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.26248"
                        xFract="0.49620552"
                        y3="6.36656"
                        yFract="0.74114652"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.41002"
                        xFract="0.74620581"
                        y3="8.51409"
                        yFract="0.99114564"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.26248"
                        xFract="0.49620552"
                        y3="8.51409"
                        yFract="0.99114564"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.07286"
                        xFract="0.24130661"
                        y3="6.26802"
                        yFract="0.72967524"
                        z3="7.97592"
                        zFract="0.27683154"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.2910"
                        xFract="0.26670081"
                        y3="2.23504"
                        yFract="0.26018637"
                        z3="8.07594"
                        zFract="0.28030308"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.21491"
                        xFract="0.49066778"
                        y3="2.06046"
                        yFract="0.23986309"
                        z3="6.44504"
                        zFract="0.22369712"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.26248"
                        xFract="0.49620552"
                        y3="4.21902"
                        yFract="0.49114624"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.26248"
                        xFract="0.49620552"
                        y3="2.07148"
                        yFract="0.24114596"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.11494"
                        xFract="0.24620524"
                        y3="2.07148"
                        yFract="0.24114596"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.1405"
                        xFract="0.24918074"
                        y3="4.24186"
                        yFract="0.4938051"
                        z3="6.51251"
                        zFract="0.2260389"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.24336"
                        xFract="0.49397972"
                        y3="6.38639"
                        yFract="0.74345498"
                        z3="6.5645"
                        zFract="0.22784339"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.30958"
                        xFract="0.26886375"
                        y3="2.48748"
                        yFract="0.28957351"
                        z3="11.09507"
                        zFract="0.3850923"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.11496"
                        xFract="0.47903237"
                        y3="4.03646"
                        yFract="0.46989399"
                        z3="7.96529"
                        zFract="0.27646259"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.21315"
                        xFract="0.4904629"
                        y3="1.93725"
                        yFract="0.22551992"
                        z3="9.61939"
                        zFract="0.33387378"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.40706"
                        xFract="0.74586122"
                        y3="8.48424"
                        yFract="0.98767073"
                        z3="6.50962"
                        zFract="0.22593859"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.41002"
                        xFract="0.74620581"
                        y3="6.36656"
                        yFract="0.74114652"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.11494"
                        xFract="0.24620524"
                        y3="8.51409"
                        yFract="0.99114564"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.63393"
                        xFract="0.53944691"
                        y3="0.08173"
                        yFract="0.00951439"
                        z3="11.19148"
                        zFract="0.38843853"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.20801"
                        xFract="0.48986454"
                        y3="6.40733"
                        yFract="0.74589266"
                        z3="9.97395"
                        zFract="0.34618"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="1.94385"
                        xFract="0.22628824"
                        y3="6.02717"
                        yFract="0.70163732"
                        z3="11.22683"
                        zFract="0.38966548"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.12567"
                        xFract="0.24745434"
                        y3="-0.07315"
                        yFract="-0.00851557"
                        z3="10.18113"
                        zFract="0.35337089"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.36273"
                        xFract="0.50787587"
                        y3="-0.02531"
                        yFract="-0.0029464"
                        z3="7.96616"
                        zFract="0.27649279"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.11992"
                        xFract="0.47960977"
                        y3="4.01181"
                        yFract="0.46702443"
                        z3="10.9800"
                        zFract="0.3810984"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.14542"
                        xFract="0.24975349"
                        y3="4.32377"
                        yFract="0.50334044"
                        z3="9.50991"
                        zFract="0.33007391"/>
                  <atom elementType="O"
                        id="a49"
                        x3="0.97733"
                        xFract="0.11377333"
                        y3="1.05627"
                        yFract="0.12296292"
                        z3="6.41151"
                        zFract="0.22253335"/>
                  <atom elementType="O"
                        id="a50"
                        x3="1.04081"
                        xFract="0.12116319"
                        y3="1.00739"
                        yFract="0.11727269"
                        z3="9.1124"
                        zFract="0.31627696"/>
                  <atom elementType="O"
                        id="a51"
                        x3="3.21318"
                        xFract="0.37405399"
                        y3="7.42818"
                        yFract="0.86473225"
                        z3="11.2960"
                        zFract="0.39206626"/>
                  <atom elementType="O"
                        id="a52"
                        x3="7.47344"
                        xFract="0.87000108"
                        y3="3.16065"
                        yFract="0.36793885"
                        z3="11.32056"
                        zFract="0.3929187"/>
                  <atom elementType="O"
                        id="a53"
                        x3="5.33625"
                        xFract="0.62120566"
                        y3="0.99771"
                        yFract="0.11614581"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a54"
                        x3="7.24972"
                        xFract="0.8439573"
                        y3="3.37487"
                        yFract="0.39287671"
                        z3="8.19864"
                        zFract="0.2845618"/>
                  <atom elementType="O"
                        id="a55"
                        x3="5.33874"
                        xFract="0.62149553"
                        y3="5.29719"
                        yFract="0.6166586"
                        z3="8.94456"
                        zFract="0.3104515"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a52" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a54" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a50" 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="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a51" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="Cu48O7">
                  <atomArray count="48 7" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3162.2037999999993</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.7O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55/rA:55CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O3OOO1O3O4/rB:;s2;;;s5;s6;s6s7;;;;s11;s9;s13;;s9;s16;s6s17;;s17;s7s18s20;s14;s11s15;s22;;;s3;s3s15s23;;s16s20s29;s21s30;;s30;s2s15s28s29s31s33;s2s27s28s31;s12;s21s29s30s34;s13s16s29s36s37;s5s7s8s27;s6s21s35s39;;s9s13s38;s22;s11s23s43;;s9s16s30s38;s14s36s38s43;s11s15s28s29s36s37s44s47;s33;s12s29s45;s43s44;s13s14;s32;s16s17s21;s7s14s37s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
