<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T22:10:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="3.037589"
                        xFract="0.24626327"
                        y3="0.82358809"
                        yFract="0.08752229"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.80003698"
                        xFract="0.24626327"
                        y3="7.8811167"
                        yFract="0.83752229"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.87922098"
                        xFract="0.24626327"
                        y3="5.52860716"
                        yFract="0.58752229"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.68126091"
                        xFract="0.5795966"
                        y3="7.48903175"
                        yFract="0.79585562"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.76044492"
                        xFract="0.5795966"
                        y3="5.13652221"
                        yFract="0.54585562"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.72085291"
                        xFract="0.5795966"
                        y3="6.31277698"
                        yFract="0.67085562"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.83962898"
                        xFract="0.24626327"
                        y3="6.70486193"
                        yFract="0.71252229"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.64166891"
                        xFract="0.5795966"
                        y3="8.66528651"
                        yFract="0.92085562"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.76044498"
                        xFract="0.24626327"
                        y3="9.05737147"
                        yFract="0.96252229"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.87922098"
                        xFract="0.24626327"
                        y3="5.52860716"
                        yFract="0.58752229"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.60207693"
                        xFract="0.91292993"
                        y3="5.92069212"
                        yFract="0.62918896"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.56248492"
                        xFract="0.91292993"
                        y3="7.09694689"
                        yFract="0.75418896"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.80003698"
                        xFract="0.24626327"
                        y3="7.8811167"
                        yFract="0.83752229"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="12.64166893"
                        xFract="0.91292993"
                        y3="4.74443735"
                        yFract="0.50418896"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.76044492"
                        xFract="0.5795966"
                        y3="5.13652221"
                        yFract="0.54585562"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.56248492"
                        xFract="0.91292993"
                        y3="7.09694689"
                        yFract="0.75418896"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.68126091"
                        xFract="0.5795966"
                        y3="7.48903175"
                        yFract="0.79585562"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.52289292"
                        xFract="0.91292993"
                        y3="8.27320165"
                        yFract="0.87918896"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.60207693"
                        xFract="0.91292993"
                        y3="5.92069212"
                        yFract="0.62918896"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.64166893"
                        xFract="0.91292993"
                        y3="4.74443735"
                        yFract="0.50418896"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.83962898"
                        xFract="0.24626327"
                        y3="6.70486193"
                        yFract="0.71252229"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.76044492"
                        xFract="0.5795966"
                        y3="5.13652221"
                        yFract="0.54585562"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.87922098"
                        xFract="0.24626327"
                        y3="5.52860716"
                        yFract="0.58752229"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.64166891"
                        xFract="0.5795966"
                        y3="8.66528651"
                        yFract="0.92085562"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.64166893"
                        xFract="0.91292993"
                        y3="4.74443735"
                        yFract="0.50418896"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.76044498"
                        xFract="0.24626327"
                        y3="9.05737147"
                        yFract="0.96252229"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.72085291"
                        xFract="0.5795966"
                        y3="6.31277698"
                        yFract="0.67085562"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.68126091"
                        xFract="0.5795966"
                        y3="7.48903175"
                        yFract="0.79585562"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="15.52289292"
                        xFract="0.91292993"
                        y3="8.27320165"
                        yFract="0.87918896"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="14.56248492"
                        xFract="0.91292993"
                        y3="7.09694689"
                        yFract="0.75418896"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.80003698"
                        xFract="0.24626327"
                        y3="7.8811167"
                        yFract="0.83752229"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.037589"
                        xFract="0.24626327"
                        y3="0.82358809"
                        yFract="0.08752229"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.68126093"
                        xFract="0.91292993"
                        y3="3.56818258"
                        yFract="0.37918896"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.76044494"
                        xFract="0.91292993"
                        y3="1.21567304"
                        yFract="0.12918896"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.80003694"
                        xFract="0.91292993"
                        y3="0.03941827"
                        yFract="0.00418896"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.99799699"
                        xFract="0.24626327"
                        y3="1.99984286"
                        yFract="0.21252229"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.91881293"
                        xFract="0.5795966"
                        y3="0.43150313"
                        yFract="0.04585562"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.91881293"
                        xFract="0.5795966"
                        y3="0.43150313"
                        yFract="0.04585562"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.80003692"
                        xFract="0.5795966"
                        y3="3.96026744"
                        yFract="0.42085562"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.80003694"
                        xFract="0.91292993"
                        y3="0.03941827"
                        yFract="0.00418896"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.91881299"
                        xFract="0.24626327"
                        y3="4.35235239"
                        yFract="0.46252229"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.87922093"
                        xFract="0.5795966"
                        y3="1.6077579"
                        yFract="0.17085562"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.83962892"
                        xFract="0.5795966"
                        y3="2.78401267"
                        yFract="0.29585562"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.72085293"
                        xFract="0.91292993"
                        y3="2.39192781"
                        yFract="0.25418896"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.83962892"
                        xFract="0.5795966"
                        y3="2.78401267"
                        yFract="0.29585562"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.95840499"
                        xFract="0.24626327"
                        y3="3.17609763"
                        yFract="0.33752229"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.80003694"
                        xFract="0.91292993"
                        y3="0.03941827"
                        yFract="0.00418896"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.95840499"
                        xFract="0.24626327"
                        y3="3.17609763"
                        yFract="0.33752229"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.72085293"
                        xFract="0.91292993"
                        y3="2.39192781"
                        yFract="0.25418896"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.76044494"
                        xFract="0.91292993"
                        y3="1.21567304"
                        yFract="0.12918896"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.037589"
                        xFract="0.24626327"
                        y3="0.82358809"
                        yFract="0.08752229"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.91881299"
                        xFract="0.24626327"
                        y3="4.35235239"
                        yFract="0.46252229"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.80003692"
                        xFract="0.5795966"
                        y3="3.96026744"
                        yFract="0.42085562"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="11.68126093"
                        xFract="0.91292993"
                        y3="3.56818258"
                        yFract="0.37918896"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.99799699"
                        xFract="0.24626327"
                        y3="1.99984286"
                        yFract="0.21252229"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.87922093"
                        xFract="0.5795966"
                        y3="1.6077579"
                        yFract="0.17085562"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.91881293"
                        xFract="0.5795966"
                        y3="0.43150313"
                        yFract="0.04585562"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.83962892"
                        xFract="0.5795966"
                        y3="2.78401267"
                        yFract="0.29585562"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.95840499"
                        xFract="0.24626327"
                        y3="3.17609763"
                        yFract="0.33752229"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="10.72085293"
                        xFract="0.91292993"
                        y3="2.39192781"
                        yFract="0.25418896"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a61"
                        x3="13.12187291"
                        xFract="0.8295966"
                        y3="6.31277698"
                        yFract="0.67085562"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="O"
                        id="a62"
                        x3="9.28024098"
                        xFract="0.49626327"
                        y3="5.52860716"
                        yFract="0.58752229"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="O"
                        id="a63"
                        x3="1.59697696"
                        xFract="0.16292993"
                        y3="0.03941827"
                        yFract="0.00418896"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="O"
                        id="a64"
                        x3="4.47820093"
                        xFract="0.3295966"
                        y3="1.6077579"
                        yFract="0.17085562"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="O"
                        id="a65"
                        x3="4.47820093"
                        xFract="0.3295966"
                        y3="1.6077579"
                        yFract="0.17085562"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="O"
                        id="a66"
                        x3="9.28024092"
                        xFract="0.8295966"
                        y3="1.6077579"
                        yFract="0.17085562"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="O"
                        id="a67"
                        x3="5.43860895"
                        xFract="0.16292993"
                        y3="4.74443735"
                        yFract="0.50418896"
                        z3="11.64401393"
                        zFract="0.36496594"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a65" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a5 a62" order="S"/>
                  <bond atomRefs2="a6 a62" order="S"/>
                  <bond atomRefs2="a7 a62" order="S"/>
                  <bond atomRefs2="a10 a67" order="S"/>
                  <bond atomRefs2="a12 a61" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a20 a61" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a38 a64" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a48 a67" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a49 a66" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a53 a62" order="S"/>
                  <bond atomRefs2="a58 a66" order="S"/>
               </bondArray>
               <formula concise="Cu60O7">
                  <atomArray count="60 7" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3924.755799999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.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;56;57;58;59;60;61;62;63;64;65;66;67/rA:67CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4O1O3O4O4O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s4s12s19s20;s5s6s7s53;s51;s38s48s51;s1s36s37s46;s34s35s49s58;s10s48s52;/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">702.0000</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">60 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">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 2 3 4 5 6 7</array>
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1.052970 -0.859747 0.890044 0.008585 -0.007010 -0.257506 -0.100950 -0.345365 -0.891524 -0.096805 0.017916 0.467186 -0.167781 0.079830 -0.603426 0.064973 -0.195380 -0.629449 0.001980 0.240904 0.833516 -0.259576 0.046733 0.553142 -0.149670 0.007181 0.001255 0.816152 1.144424 0.718114 -0.033148 0.075059 0.003061 -0.203623 -0.218053 0.148966 0.117900 -0.083914 0.008402 -0.053831 0.014633 -0.002255 0.172922 0.243119 0.148966 0.167543 -0.048877 -0.218412 0.054351 0.118958 -0.118682 0.038165 -0.031162 -1.163831 0.031316 -0.025569 -0.004617 -0.003261 0.064396 -0.007043 -0.038458 0.031401 0.023617 -0.030278 0.041109 0.025007 -0.050239 -0.033273 -0.013522 -0.024978 0.012996 -0.045520 -0.077629 -0.037153 0.023255 0.158493 -0.129409 0.250608 -0.231140 0.014424 0.120188 -0.124856 0.101945 -0.245207 -0.048439 0.039550 -1.128165 0.020877 0.083491 0.023255 -0.060361 0.223585 0.120188</matrix>
               </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">-235.81100372</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-235.80084796</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-235.80592584</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3161285E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="3.03759"
                        xFract="0.24626321"
                        y3="0.82359"
                        yFract="0.08752249"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.90004"
                        xFract="0.24659695"
                        y3="7.99967"
                        yFract="0.85012089"
                        z3="6.63452"
                        zFract="0.2079501"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.87922"
                        xFract="0.24626293"
                        y3="5.52861"
                        yFract="0.58752259"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.64157"
                        xFract="0.55794232"
                        y3="7.69513"
                        yFract="0.81775758"
                        z3="7.53039"
                        zFract="0.23602994"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.4638"
                        xFract="0.52811778"
                        y3="5.37873"
                        yFract="0.57159492"
                        z3="7.25166"
                        zFract="0.22729352"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.93949"
                        xFract="0.63213213"
                        y3="5.9626"
                        yFract="0.63364249"
                        z3="9.82368"
                        zFract="0.30791002"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.69075"
                        xFract="0.2204273"
                        y3="6.82642"
                        yFract="0.7254402"
                        z3="8.67293"
                        zFract="0.27184131"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.10401"
                        xFract="0.62925305"
                        y3="8.64745"
                        yFract="0.91896014"
                        z3="9.62251"
                        zFract="0.30160462"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.56603"
                        xFract="0.32010166"
                        y3="9.17548"
                        yFract="0.97507362"
                        z3="9.14875"
                        zFract="0.28675525"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.90996"
                        xFract="0.22069097"
                        y3="5.86705"
                        yFract="0.62348844"
                        z3="11.09405"
                        zFract="0.34772806"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.39487"
                        xFract="0.89686083"
                        y3="5.85593"
                        yFract="0.62230672"
                        z3="10.49854"
                        zFract="0.3290626"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.86732"
                        xFract="0.94600287"
                        y3="7.08127"
                        yFract="0.75252299"
                        z3="8.28707"
                        zFract="0.25974705"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.47458"
                        xFract="0.220691"
                        y3="7.78331"
                        yFract="0.82712842"
                        z3="11.09405"
                        zFract="0.34772806"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.62379"
                        xFract="0.76662875"
                        y3="5.21867"
                        yFract="0.55458542"
                        z3="12.08352"
                        zFract="0.37874167"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.22496"
                        xFract="0.48666944"
                        y3="5.57375"
                        yFract="0.5923196"
                        z3="11.86436"
                        zFract="0.37187239"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.07191"
                        xFract="0.80460797"
                        y3="7.77026"
                        yFract="0.8257416"
                        z3="11.91822"
                        zFract="0.37356056"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.66045"
                        xFract="0.56436552"
                        y3="7.6427"
                        yFract="0.81218587"
                        z3="11.37651"
                        zFract="0.35658139"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.72273"
                        xFract="0.94760873"
                        y3="8.11004"
                        yFract="0.86184985"
                        z3="10.28965"
                        zFract="0.32251523"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.60208"
                        xFract="0.91293043"
                        y3="5.92069"
                        yFract="0.62918874"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.67846"
                        xFract="0.9476526"
                        y3="4.38107"
                        yFract="0.4655741"
                        z3="8.43279"
                        zFract="0.26431445"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.83963"
                        xFract="0.24626354"
                        y3="6.70486"
                        yFract="0.71252208"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.76044"
                        xFract="0.57959628"
                        y3="5.13652"
                        yFract="0.54585539"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.78306"
                        xFract="0.24659691"
                        y3="5.40691"
                        yFract="0.57458959"
                        z3="6.63452"
                        zFract="0.2079501"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.64167"
                        xFract="0.57959642"
                        y3="8.66529"
                        yFract="0.92085599"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.64167"
                        xFract="0.91292982"
                        y3="4.74444"
                        yFract="0.50418924"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.76044"
                        xFract="0.24626288"
                        y3="9.05737"
                        yFract="0.96252213"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.72085"
                        xFract="0.57959604"
                        y3="6.31278"
                        yFract="0.67085594"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.68126"
                        xFract="0.57959665"
                        y3="7.48903"
                        yFract="0.79585543"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="15.52289"
                        xFract="0.91292977"
                        y3="8.2732"
                        yFract="0.87918878"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="14.56248"
                        xFract="0.91292915"
                        y3="7.09695"
                        yFract="0.75418929"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.80004"
                        xFract="0.2462633"
                        y3="7.88112"
                        yFract="0.83752264"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.08975"
                        xFract="0.26616134"
                        y3="0.65342"
                        yFract="0.06943861"
                        z3="6.7325"
                        zFract="0.21102115"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.97769"
                        xFract="0.96437138"
                        y3="3.32615"
                        yFract="0.35346828"
                        z3="10.54424"
                        zFract="0.33049501"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.76044"
                        xFract="0.91292967"
                        y3="1.21567"
                        yFract="0.12918864"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.87637"
                        xFract="0.94600327"
                        y3="-0.25612"
                        yFract="-0.02721774"
                        z3="8.28707"
                        zFract="0.25974705"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.9980"
                        xFract="0.24626383"
                        y3="1.99984"
                        yFract="0.21252199"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.91881"
                        xFract="0.57959656"
                        y3="0.4315"
                        yFract="0.04585529"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.64248"
                        xFract="0.5316432"
                        y3="0.65712"
                        yFract="0.06983181"
                        z3="11.81574"
                        zFract="0.37034846"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.80004"
                        xFract="0.5795967"
                        y3="3.96027"
                        yFract="0.42085589"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.80004"
                        xFract="0.9129301"
                        y3="0.03942"
                        yFract="0.00418914"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.91881"
                        xFract="0.24626316"
                        y3="4.35235"
                        yFract="0.46252204"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.87922"
                        xFract="0.57959633"
                        y3="1.60776"
                        yFract="0.17085584"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.83963"
                        xFract="0.57959694"
                        y3="2.78401"
                        yFract="0.29585534"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.72085"
                        xFract="0.91292944"
                        y3="2.39193"
                        yFract="0.25418919"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.68491"
                        xFract="0.56436618"
                        y3="2.77367"
                        yFract="0.29475651"
                        z3="11.37651"
                        zFract="0.35658139"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.9584"
                        xFract="0.24626255"
                        y3="3.1761"
                        yFract="0.33752254"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.04221"
                        xFract="0.80460762"
                        y3="0.38542"
                        yFract="0.04095839"
                        z3="11.91822"
                        zFract="0.37356056"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.87194"
                        xFract="0.23391731"
                        y3="3.21542"
                        yFract="0.34170106"
                        z3="11.51486"
                        zFract="0.36091778"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="11.08424"
                        xFract="0.94765321"
                        y3="2.42855"
                        yFract="0.25808078"
                        z3="8.43279"
                        zFract="0.26431445"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.78246"
                        xFract="0.89686078"
                        y3="1.43165"
                        yFract="0.15214072"
                        z3="10.49854"
                        zFract="0.3290626"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.98177"
                        xFract="0.23391765"
                        y3="0.90044"
                        yFract="0.0956893"
                        z3="11.51486"
                        zFract="0.36091778"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.96421"
                        xFract="0.32010205"
                        y3="3.53942"
                        yFract="0.37613238"
                        z3="9.14875"
                        zFract="0.28675525"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="9.18687"
                        xFract="0.63213278"
                        y3="3.81608"
                        yFract="0.40553289"
                        z3="9.82368"
                        zFract="0.30791002"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="11.68126"
                        xFract="0.91293005"
                        y3="3.56818"
                        yFract="0.37918869"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.95222"
                        xFract="0.23831922"
                        y3="2.03722"
                        yFract="0.21649434"
                        z3="8.77147"
                        zFract="0.27492992"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.98916"
                        xFract="0.62925295"
                        y3="1.15832"
                        yFract="0.12309408"
                        z3="9.62251"
                        zFract="0.30160462"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.66972"
                        xFract="0.53636939"
                        y3="0.63489"
                        yFract="0.06746944"
                        z3="7.4976"
                        zFract="0.23500218"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.62976"
                        xFract="0.557942"
                        y3="2.78169"
                        yFract="0.29560879"
                        z3="7.53039"
                        zFract="0.23602994"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="5.13556"
                        xFract="0.26616094"
                        y3="3.15902"
                        yFract="0.33570746"
                        z3="6.7325"
                        zFract="0.21102115"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="10.05263"
                        xFract="0.76662958"
                        y3="3.29439"
                        yFract="0.35009316"
                        z3="12.08352"
                        zFract="0.37874167"/>
                  <atom elementType="O"
                        id="a61"
                        x3="13.0689"
                        xFract="0.82487132"
                        y3="6.30348"
                        yFract="0.66986763"
                        z3="8.22713"
                        zFract="0.25786831"/>
                  <atom elementType="O"
                        id="a62"
                        x3="9.16181"
                        xFract="0.4757107"
                        y3="5.62531"
                        yFract="0.59779885"
                        z3="9.08015"
                        zFract="0.28460508"/>
                  <atom elementType="O"
                        id="a63"
                        x3="1.61651"
                        xFract="0.16469836"
                        y3="0.04254"
                        yFract="0.0045207"
                        z3="10.59871"
                        zFract="0.3322023"/>
                  <atom elementType="O"
                        id="a64"
                        x3="4.28877"
                        xFract="0.29672305"
                        y3="1.76243"
                        yFract="0.18729255"
                        z3="12.50563"
                        zFract="0.39197214"/>
                  <atom elementType="O"
                        id="a65"
                        x3="4.4782"
                        xFract="0.32959632"
                        y3="1.60776"
                        yFract="0.17085584"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="O"
                        id="a66"
                        x3="9.27876"
                        xFract="0.82487179"
                        y3="1.66152"
                        yFract="0.17656889"
                        z3="8.22713"
                        zFract="0.25786831"/>
                  <atom elementType="O"
                        id="a67"
                        x3="5.43945"
                        xFract="0.16469718"
                        y3="4.72468"
                        yFract="0.50208936"
                        z3="10.59871"
                        zFract="0.3322023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a65" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a62" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a62" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a62" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a67" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a61" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a60" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a61" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a64" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a67" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a66" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a62" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a66" order="S"/>
               </bondArray>
               <formula concise="Cu60O7">
                  <atomArray count="60 7" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3924.755799999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.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;56;57;58;59;60;61;62;63;64;65;66;67/rA:67CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4O1O3O4O4O3/rB:;;;;;s2;;s4s8;;s6;;s10;s6s11;s10s13s14;s8s11;s6s8s11s14s16;s12s16;s12;s11;s2;;s7s21;s4;;s2;s4s5;;s12;;;;s14s20;;s34;s32;;;s5;;s23;;;;;;s38s45;s38;s20s33;s45s47s49;s38;s48;s45s50;s20s49;s32s52;s38s45s47s52;s42s55s56;s39s42s52;s36s41s42s52s55s58;s14s15s33s45s50s53;s4s12s19s20;s5s6s7s53;s51;s38s48s51;s1s36s37s46;s34s35s49s58;s10s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
