<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-03-04T13:40:41.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">20.554317918</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.138579479</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="2.56928974"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="10.27715896"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.27715896"
                        xFract="0.5000"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.8464487"
                        xFract="0.6250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.8464487"
                        xFract="0.6250"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="15.41573844"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="15.41573844"
                        xFract="0.7500"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="17.98502818"
                        xFract="0.8750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="17.98502818"
                        xFract="0.8750"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.56928974"
                        xFract="0.1250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.56928974"
                        xFract="0.1250"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.13857948"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.13857948"
                        xFract="0.2500"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.70786922"
                        xFract="0.3750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.70786922"
                        xFract="0.3750"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.56180383"
                        xFract="0.5625"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="11.56180383"
                        xFract="0.5625"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.28464487"
                        xFract="0.0625"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28464487"
                        xFract="0.0625"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="14.13109357"
                        xFract="0.6875"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="14.13109357"
                        xFract="0.6875"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="16.70038331"
                        xFract="0.8125"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="16.70038331"
                        xFract="0.8125"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="19.26967305"
                        xFract="0.9375"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="19.26967305"
                        xFract="0.9375"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.85393461"
                        xFract="0.1875"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.85393461"
                        xFract="0.1875"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.42322435"
                        xFract="0.3125"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.42322435"
                        xFract="0.3125"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.99251409"
                        xFract="0.4375"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.99251409"
                        xFract="0.4375"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.27715896"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="10.27715896"
                        xFract="0.5000"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.8464487"
                        xFract="0.6250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="12.8464487"
                        xFract="0.6250"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="15.41573844"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="15.41573844"
                        xFract="0.7500"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="17.98502818"
                        xFract="0.8750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="17.98502818"
                        xFract="0.8750"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.56928974"
                        xFract="0.1250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.56928974"
                        xFract="0.1250"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="5.13857948"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="5.13857948"
                        xFract="0.2500"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.70786922"
                        xFract="0.3750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.70786922"
                        xFract="0.3750"
                        y3="2.56928974"
                        yFract="0.5000"
                        z3="3.63732"
                        zFract="0.181866"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="11.56180383"
                        xFract="0.5625"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.56180383"
                        xFract="0.5625"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="1.28464487"
                        xFract="0.0625"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="1.28464487"
                        xFract="0.0625"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="14.13109357"
                        xFract="0.6875"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="14.13109357"
                        xFract="0.6875"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="16.70038331"
                        xFract="0.8125"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="16.70038331"
                        xFract="0.8125"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="19.26967305"
                        xFract="0.9375"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="19.26967305"
                        xFract="0.9375"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="3.85393461"
                        xFract="0.1875"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="3.85393461"
                        xFract="0.1875"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="6.42322435"
                        xFract="0.3125"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="6.42322435"
                        xFract="0.3125"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="8.99251409"
                        xFract="0.4375"
                        y3="1.28464487"
                        yFract="0.2500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="8.99251409"
                        xFract="0.4375"
                        y3="3.85393461"
                        yFract="0.7500"
                        z3="5.3949572"
                        zFract="0.26974786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a14 a30" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
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                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
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                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
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                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
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                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
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                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a41 a55" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a42 a56" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a43 a51" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a52" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a59" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Cu64">
                  <atomArray count="64" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4066.9439999999954</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/64Cu">
                  <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/rA:64CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;s4s5;s5;s6s7;s7;s8s9;s1;s2s11;s11;s12s13;s3s13;s4s14s15;s3s4s5s6;s4s6s17;s1s2s11s12;s2s12s19;s5s6s7s8s17;s6s8s18s21;s7s8s9s10s21;s8s10s22s23;s9s10s23;s10s24s25;s11s12s13s14s19;s12s14s20s27;s13s14s15s16s27;s14s16s28s29;s3s4s15s16s17s29;s4s16s18s30s31;s19;s19s20s33;s17s31;s17s18s31s32s35;s17s21s35;s17s18s21s22s36s37;s21s23s37;s21s22s23s24s38s39;s23s25s39;s23s24s25s26s40s41;s19s27s33;s19s20s27s28s34s43;s27s29s43;s27s28s29s30s44s45;s29s31s35s45;s29s30s31s32s36s46s47;s35s36s37s38;s36s38s49;s33s34s43s44;s34s44s51;s37s38s39s40s49;s38s40s50s53;s39s40s41s42s53;s40s42s54s55;s41s42s55;s42s56s57;s43s44s45s46s51;s44s46s52s59;s45s46s47s48s59;s46s48s60s61;s35s36s47s48s49s61;s36s48s50s62s63;/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">-.5E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2500</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">704.0000</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="3">PAW_PBE|Cu|22Jun2005</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.55</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">64</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">20.554317918 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 5.138579479 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.000000000</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">2 6 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">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
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