<?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">2023-03-29T14:56:40.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.189892492</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.189892492</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.406858593</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.767287"
                        xFract="0.19230769"
                        y3="0.35345742"
                        yFract="0.03846154"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.30186108"
                        xFract="0.57692308"
                        y3="1.06037225"
                        yFract="0.11538462"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.83643507"
                        xFract="0.96153846"
                        y3="1.767287"
                        yFract="0.19230769"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.18111667"
                        xFract="0.34615385"
                        y3="2.47420183"
                        yFract="0.26923077"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="6.71569066"
                        xFract="0.73076923"
                        y3="3.18111667"
                        yFract="0.34615385"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.06037225"
                        xFract="0.11538462"
                        y3="3.88803141"
                        yFract="0.42307692"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="4.59494625"
                        xFract="0.5000"
                        y3="4.59494625"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.12952024"
                        xFract="0.88461538"
                        y3="5.30186108"
                        yFract="0.57692308"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="2.47420183"
                        xFract="0.26923077"
                        y3="6.00877582"
                        yFract="0.65384615"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.00877582"
                        xFract="0.65384615"
                        y3="6.71569066"
                        yFract="0.73076923"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.35345742"
                        xFract="0.03846154"
                        y3="7.4226055"
                        yFract="0.80769231"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.88803141"
                        xFract="0.42307692"
                        y3="8.12952024"
                        yFract="0.88461538"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.4226055"
                        xFract="0.80769231"
                        y3="8.83643507"
                        yFract="0.96153846"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.53457399"
                        xFract="0.38461538"
                        y3="0.70691484"
                        yFract="0.07692308"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.06914808"
                        xFract="0.76923077"
                        y3="1.41382958"
                        yFract="0.15384615"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="1.41382958"
                        xFract="0.15384615"
                        y3="2.12074441"
                        yFract="0.23076923"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.94840366"
                        xFract="0.53846154"
                        y3="2.82765925"
                        yFract="0.30769231"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.48297766"
                        xFract="0.92307692"
                        y3="3.53457399"
                        yFract="0.38461538"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.82765925"
                        xFract="0.30769231"
                        y3="4.24148883"
                        yFract="0.46153846"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.36223324"
                        xFract="0.69230769"
                        y3="4.94840366"
                        yFract="0.53846154"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.70691484"
                        xFract="0.07692308"
                        y3="5.6553185"
                        yFract="0.61538462"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.24148883"
                        xFract="0.46153846"
                        y3="6.36223324"
                        yFract="0.69230769"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.77606291"
                        xFract="0.84615385"
                        y3="7.06914808"
                        yFract="0.76923077"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.12074441"
                        xFract="0.23076923"
                        y3="7.77606291"
                        yFract="0.84615385"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.6553185"
                        xFract="0.61538462"
                        y3="8.48297766"
                        yFract="0.92307692"
                        z3="1.80228607"
                        zFract="0.07093699"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="1.767287"
                        xFract="0.19230769"
                        y3="0.35345742"
                        yFract="0.03846154"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="5.30186108"
                        xFract="0.57692308"
                        y3="1.06037225"
                        yFract="0.11538462"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.83643507"
                        xFract="0.96153846"
                        y3="1.767287"
                        yFract="0.19230769"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.18111667"
                        xFract="0.34615385"
                        y3="2.47420183"
                        yFract="0.26923077"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.71569066"
                        xFract="0.73076923"
                        y3="3.18111667"
                        yFract="0.34615385"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="1.06037225"
                        xFract="0.11538462"
                        y3="3.88803141"
                        yFract="0.42307692"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="4.59494625"
                        xFract="0.5000"
                        y3="4.59494625"
                        yFract="0.5000"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.12952024"
                        xFract="0.88461538"
                        y3="5.30186108"
                        yFract="0.57692308"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.47420183"
                        xFract="0.26923077"
                        y3="6.00877582"
                        yFract="0.65384615"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.00877582"
                        xFract="0.65384615"
                        y3="6.71569066"
                        yFract="0.73076923"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="0.35345742"
                        xFract="0.03846154"
                        y3="7.4226055"
                        yFract="0.80769231"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.88803141"
                        xFract="0.42307692"
                        y3="8.12952024"
                        yFract="0.88461538"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.4226055"
                        xFract="0.80769231"
                        y3="8.83643507"
                        yFract="0.96153846"
                        z3="3.6045724"
                        zFract="0.14187399"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.53457399"
                        xFract="0.38461538"
                        y3="0.70691484"
                        yFract="0.07692308"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.06914808"
                        xFract="0.76923077"
                        y3="1.41382958"
                        yFract="0.15384615"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="1.41382958"
                        xFract="0.15384615"
                        y3="2.12074441"
                        yFract="0.23076923"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="4.94840366"
                        xFract="0.53846154"
                        y3="2.82765925"
                        yFract="0.30769231"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="8.48297766"
                        xFract="0.92307692"
                        y3="3.53457399"
                        yFract="0.38461538"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.82765925"
                        xFract="0.30769231"
                        y3="4.24148883"
                        yFract="0.46153846"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="6.36223324"
                        xFract="0.69230769"
                        y3="4.94840366"
                        yFract="0.53846154"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.70691484"
                        xFract="0.07692308"
                        y3="5.6553185"
                        yFract="0.61538462"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="4.24148883"
                        xFract="0.46153846"
                        y3="6.36223324"
                        yFract="0.69230769"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="7.77606291"
                        xFract="0.84615385"
                        y3="7.06914808"
                        yFract="0.76923077"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.12074441"
                        xFract="0.23076923"
                        y3="7.77606291"
                        yFract="0.84615385"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.6553185"
                        xFract="0.61538462"
                        y3="8.48297766"
                        yFract="0.92307692"
                        z3="5.40685848"
                        zFract="0.21281098"/>
                  <atom elementType="C"
                        id="a53"
                        x3="6.52848382"
                        xFract="0.71039828"
                        y3="0.26251727"
                        yFract="0.02856587"
                        z3="7.03009048"
                        zFract="0.2767005"/>
                  <atom elementType="C"
                        id="a54"
                        x3="2.78449451"
                        xFract="0.30299533"
                        y3="8.8920387"
                        yFract="0.96758898"
                        z3="7.03767366"
                        zFract="0.27699897"/>
                  <atom elementType="C"
                        id="a55"
                        x3="0.354659"
                        xFract="0.03859229"
                        y3="2.75408911"
                        yFract="0.29968676"
                        z3="7.0496845"
                        zFract="0.27747171"/>
                  <atom elementType="C"
                        id="a56"
                        x3="8.91697869"
                        xFract="0.97030283"
                        y3="6.57660246"
                        yFract="0.71563432"
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                        zFract="0.27695305"/>
                  <atom elementType="C"
                        id="a57"
                        x3="5.86051575"
                        xFract="0.6377132"
                        y3="3.7253239"
                        yFract="0.40537187"
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                        zFract="0.27667407"/>
                  <atom elementType="O"
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                        x3="6.61470789"
                        xFract="0.71978077"
                        y3="0.27404792"
                        yFract="0.02982058"
                        z3="8.1973372"
                        zFract="0.32264269"/>
                  <atom elementType="O"
                        id="a59"
                        x3="2.75788288"
                        xFract="0.30009958"
                        y3="8.82424735"
                        yFract="0.96021225"
                        z3="8.20577838"
                        zFract="0.32297493"/>
                  <atom elementType="O"
                        id="a60"
                        x3="0.27851081"
                        xFract="0.03030621"
                        y3="2.7599904"
                        yFract="0.30032891"
                        z3="8.21747773"
                        zFract="0.32343541"/>
                  <atom elementType="O"
                        id="a61"
                        x3="9.04764187"
                        xFract="0.98452097"
                        y3="6.66335964"
                        yFract="0.72507482"
                        z3="8.19668145"
                        zFract="0.32261688"/>
                  <atom elementType="O"
                        id="a62"
                        x3="5.98872072"
                        xFract="0.65166385"
                        y3="3.6268327"
                        yFract="0.39465453"
                        z3="8.18844632"
                        zFract="0.32229275"/>
                  <atom elementType="C"
                        id="a63"
                        x3="3.33899277"
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                        y3="5.44828005"
                        yFract="0.59285569"
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                        xFract="0.34998725"
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                        zFract="0.32192138"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
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                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a57" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="C7Cu52O7">
                  <atomArray count="7 52 7" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3500.4626999999973</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">0.5000</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">642.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</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="7">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="7">Cu C O C O C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">63.55 12.01 16.00 12.01 16.00 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">11.00 4.00 6.00 4.00 6.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">52 5 5 1 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">4 4 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="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3880">-24.7957 -24.7537 -24.6683 -24.6474 -24.6425 -24.6333 -20.8919 -11.1732 -10.8362 -10.6226 -10.5365 -10.5245 -10.4455 -10.1131 -9.6097 -8.5040 -8.3942 -8.2813 -8.2687 -8.2383 -8.0653 -7.9705 -7.9426 -7.8446 -7.8217 -7.7802 -7.7297 -7.6468 -7.6423 -7.6128 -7.6014 -7.5987 -7.5274 -7.4816 -7.4569 -7.3896 -7.2969 -7.2043 -6.6328 -6.5783 -6.5757 -6.5381 -6.3985 -6.3440 -6.2997 -6.2569 -6.0832 -5.8542 -5.8340 -5.7970 -5.7896 -5.7660 -5.5964 -5.4509 -5.4479 -5.4454 -5.4263 -5.2709 -5.2687 -5.2664 -5.2650 -5.2547 -5.2265 -5.2009 -5.1551 -5.1378 -5.0964 -5.0942 -5.0927 -5.0836 -5.0551 -5.0395 -5.0251 -5.0154 -5.0132 -5.0118 -4.9906 -4.9797 -4.9289 -4.9247 -4.9176 -4.9148 -4.8765 -4.8723 -4.8611 -4.8464 -4.8313 -4.8167 -4.8029 -4.7911 -4.7833 -4.7475 -4.7456 -4.7431 -4.7378 -4.6529 -4.6429 -4.6228 -4.6104 -4.5923 -4.5883 -4.5626 -4.5542 -4.5281 -4.5190 -4.5151 -4.5117 -4.5061 -4.5028 -4.4883 -4.4842 -4.4804 -4.4658 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-292.38858270</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-292.39932162</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-292.39216234</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8938</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4153836E-02</array>
                  </module>
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            <molecule id="final">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.189892491757428</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.406858593456647</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>
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                        xFract="0.19230769"
                        y3="0.3534574"
                        yFract="0.03846154"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.57692308"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.96153846"
                        y3="1.76728702"
                        yFract="0.19230769"
                        z3="0.0000"
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                        y3="2.47420182"
                        yFract="0.26923077"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        xFract="0.5000"
                        y3="4.59494625"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        y3="7.42260547"
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                        z3="0.0000"
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                        xFract="0.42307692"
                        y3="8.12952028"
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                        z3="0.0000"
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                        xFract="0.0000"
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                        z3="1.8022862"
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                  <bond atomRefs2="a36 a39" order="S"/>
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                  <bond atomRefs2="a37 a48" order="S"/>
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                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
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                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
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                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
               </bondArray>
               <formula concise="C7Cu52O7">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3500.4626999999973</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
