<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-02-10T12:42:53.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.900573187</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.900573187</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.63352436"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.26704883"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.81676223"
                        xFract="0.16666667"
                        y3="1.81676223"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.81676223"
                        xFract="0.16666667"
                        y3="5.45028659"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.81676223"
                        xFract="0.16666667"
                        y3="9.08381095"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="3.63352436"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.63352436"
                        xFract="0.33333333"
                        y3="3.63352436"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.63352436"
                        xFract="0.33333333"
                        y3="7.26704883"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.45028659"
                        xFract="0.5000"
                        y3="1.81676223"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.45028659"
                        xFract="0.5000"
                        y3="5.45028659"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="5.45028659"
                        xFract="0.5000"
                        y3="9.08381095"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.26704883"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.26704883"
                        xFract="0.66666667"
                        y3="3.63352436"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.26704883"
                        xFract="0.66666667"
                        y3="7.26704883"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="9.08381095"
                        xFract="0.83333333"
                        y3="1.81676223"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.08381095"
                        xFract="0.83333333"
                        y3="5.45028659"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.08381095"
                        xFract="0.83333333"
                        y3="9.08381095"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.81676223"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.45028659"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.08381095"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="1.81676223"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.81676223"
                        xFract="0.16666667"
                        y3="3.63352436"
                        yFract="0.33333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="1.81676223"
                        xFract="0.16666667"
                        y3="7.26704883"
                        yFract="0.66666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63352436"
                        xFract="0.33333333"
                        y3="1.81676223"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.63352436"
                        xFract="0.33333333"
                        y3="5.45028659"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.63352436"
                        xFract="0.33333333"
                        y3="9.08381095"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="5.45028659"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="5.45028659"
                        xFract="0.5000"
                        y3="3.63352436"
                        yFract="0.33333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.45028659"
                        xFract="0.5000"
                        y3="7.26704883"
                        yFract="0.66666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.26704883"
                        xFract="0.66666667"
                        y3="1.81676223"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="7.26704883"
                        xFract="0.66666667"
                        y3="5.45028659"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.26704883"
                        xFract="0.66666667"
                        y3="9.08381095"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.08381095"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="9.08381095"
                        xFract="0.83333333"
                        y3="3.63352436"
                        yFract="0.33333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="9.08381095"
                        xFract="0.83333333"
                        y3="7.26704883"
                        yFract="0.66666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="0.00293454"
                        xFract="0.00026921"
                        y3="10.89944585"
                        yFract="0.99989658"
                        z3="3.6269632"
                        zFract="0.18134816"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.89645244"
                        xFract="0.99962197"
                        y3="3.6312324"
                        yFract="0.33312307"
                        z3="3.6252136"
                        zFract="0.18126068"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.89976709"
                        xFract="0.99992605"
                        y3="7.26684193"
                        yFract="0.66664769"
                        z3="3.6311756"
                        zFract="0.18155878"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="1.83415072"
                        xFract="0.16826186"
                        y3="1.81756397"
                        yFract="0.16674022"
                        z3="3.6430354"
                        zFract="0.18215177"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="1.82513071"
                        xFract="0.16743438"
                        y3="5.44711682"
                        yFract="0.49970921"
                        z3="3.647099"
                        zFract="0.18235495"/>
                  <atom elementType="Cu"
                        id="a42"
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                        xFract="0.16683453"
                        y3="9.08407191"
                        yFract="0.83335727"
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                        y3="0.01298585"
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                        z3="3.640444"
                        zFract="0.1820222"/>
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                        id="a44"
                        x3="3.63740093"
                        xFract="0.33368896"
                        y3="3.64236494"
                        yFract="0.33414435"
                        z3="3.6232104"
                        zFract="0.18116052"/>
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                        id="a45"
                        x3="3.63588804"
                        xFract="0.33355017"
                        y3="7.26057956"
                        yFract="0.66607319"
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                        yFract="0.49789609"
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                        y3="10.89274396"
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                        y3="3.62979113"
                        yFract="0.33299085"
                        z3="3.6419414"
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                  <atom elementType="Cu"
                        id="a51"
                        x3="7.26641071"
                        xFract="0.66660813"
                        y3="7.26509425"
                        yFract="0.66648736"
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                        id="a52"
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                        xFract="0.83425531"
                        y3="1.81628588"
                        yFract="0.16662297"
                        z3="3.6227622"
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                        id="a53"
                        x3="9.08728998"
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                        xFract="0.99987158"
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                        z3="5.4028904"
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                        xFract="0.33326145"
                        y3="1.82668459"
                        yFract="0.16757693"
                        z3="5.4725024"
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                        id="a62"
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                        y3="5.47136525"
                        yFract="0.50193372"
                        z3="5.4430886"
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                        id="a63"
                        x3="3.62973041"
                        xFract="0.33298528"
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                        id="a64"
                        x3="5.47093936"
                        xFract="0.50189465"
                        y3="10.87417908"
                        yFract="0.99757865"
                        z3="5.3798338"
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                  <bond atomRefs2="a6 a21" order="S"/>
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                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
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                  <bond atomRefs2="a10 a14" order="S"/>
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                  <bond atomRefs2="a11 a15" order="S"/>
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                  <bond atomRefs2="a11 a32" order="S"/>
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                  <bond atomRefs2="a14 a17" order="S"/>
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                  <bond atomRefs2="a15 a17" order="S"/>
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                  <bond atomRefs2="a15 a18" order="S"/>
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                  <bond atomRefs2="a19 a22" order="S"/>
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                  <bond atomRefs2="a19 a40" order="S"/>
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                  <bond atomRefs2="a21 a37" order="S"/>
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                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
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                  <bond atomRefs2="a27 a48" order="S"/>
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                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
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                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
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                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
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                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a71" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a72" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
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                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a63" order="S"/>
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                  <bond atomRefs2="a43 a58" order="S"/>
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                  <bond atomRefs2="a44 a47" order="S"/>
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                  <bond atomRefs2="a49 a64" order="S"/>
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                  <bond atomRefs2="a49 a70" order="S"/>
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                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a72" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a73" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
               </bondArray>
               <formula concise="CHCu72O">
                  <atomArray count="1 1 72 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4603.322099999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <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-03</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">0.1000</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">803.0000</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="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 12.01 16.00 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 4.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 1 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">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="5">1 2 3 4 5</array>
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                  <bond atomRefs2="a52 a55" order="S"/>
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                  <bond atomRefs2="a54 a72" order="S"/>
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                  <bond atomRefs2="a59 a61" order="S"/>
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                  <bond atomRefs2="a60 a62" order="S"/>
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                  <bond atomRefs2="a63 a66" order="S"/>
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               </bondArray>
               <formula concise="CHCu72O">
                  <atomArray count="1 1 72 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4603.322099999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
