<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-10-01T01:48:49.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.900574292</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.277160001</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="1.81676242"
                        xFract="0.16666667"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.8876533"
                        xFract="0.99881465"
                        y3="0.00032157"
                        yFract="0.00003129"
                        z3="3.812541"
                        zFract="0.19062705"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.63139377"
                        xFract="0.33313784"
                        y3="10.27488505"
                        yFract="0.99977864"
                        z3="3.8126666"
                        zFract="0.19063333"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.28646719"
                        xFract="0.66844801"
                        y3="10.2758881"
                        yFract="0.99987624"
                        z3="3.8140122"
                        zFract="0.19070061"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="0.00667769"
                        xFract="0.0006126"
                        y3="2.58385304"
                        yFract="0.25141703"
                        z3="3.8154436"
                        zFract="0.19077218"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.6297637"
                        xFract="0.3329883"
                        y3="2.56477216"
                        yFract="0.2495604"
                        z3="3.8203748"
                        zFract="0.19101874"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.28246505"
                        xFract="0.66808086"
                        y3="2.55491266"
                        yFract="0.24860104"
                        z3="3.808399"
                        zFract="0.19041995"/>
                  <atom elementType="Cu"
                        id="a43"
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                        xFract="0.00074801"
                        y3="5.13870281"
                        yFract="0.50001195"
                        z3="3.8216464"
                        zFract="0.19108232"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="3.64710259"
                        xFract="0.33457894"
                        y3="5.15702072"
                        yFract="0.50179434"
                        z3="3.8822634"
                        zFract="0.19411317"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.29140363"
                        xFract="0.66890087"
                        y3="5.1296732"
                        yFract="0.49913334"
                        z3="3.7948522"
                        zFract="0.18974261"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="10.89812788"
                        xFract="0.99977557"
                        y3="7.70076406"
                        yFract="0.74930857"
                        z3="3.8168188"
                        zFract="0.19084094"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.62939679"
                        xFract="0.33295464"
                        y3="7.71716066"
                        yFract="0.75090401"
                        z3="3.8131392"
                        zFract="0.19065696"/>
                  <atom elementType="Cu"
                        id="a48"
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                        xFract="0.67035481"
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                        yFract="0.7517247"
                        z3="3.7988936"
                        zFract="0.18994468"/>
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                        id="a49"
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                        xFract="0.16708048"
                        y3="1.31162398"
                        yFract="0.12762514"
                        z3="5.1376248"
                        zFract="0.25688124"/>
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                        id="a50"
                        x3="5.45553152"
                        xFract="0.50048111"
                        y3="1.28578422"
                        yFract="0.12511085"
                        z3="5.1421156"
                        zFract="0.25710578"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="9.09537891"
                        xFract="0.83439447"
                        y3="1.2880674"
                        yFract="0.12533301"
                        z3="5.1671752"
                        zFract="0.25835876"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="1.88317929"
                        xFract="0.17275964"
                        y3="3.90790386"
                        yFract="0.38025134"
                        z3="5.1893308"
                        zFract="0.25946654"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.47402042"
                        xFract="0.50217725"
                        y3="3.83795659"
                        yFract="0.37344525"
                        z3="5.0869518"
                        zFract="0.25434759"/>
                  <atom elementType="Cu"
                        id="a54"
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                        y3="3.84748762"
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                        z3="5.1613506"
                        zFract="0.25806753"/>
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                        id="a55"
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                        xFract="0.17125539"
                        y3="6.41404174"
                        yFract="0.62410644"
                        z3="5.1877902"
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                        id="a56"
                        x3="5.51394912"
                        xFract="0.50584024"
                        y3="6.47901086"
                        yFract="0.63042814"
                        z3="5.0691436"
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                        id="a57"
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                        y3="6.41954999"
                        yFract="0.62464241"
                        z3="5.160516"
                        zFract="0.2580258"/>
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                        id="a58"
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                        y3="8.995307"
                        yFract="0.87527167"
                        z3="5.1527096"
                        zFract="0.25763548"/>
                  <atom elementType="Cu"
                        id="a59"
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                        xFract="0.50275131"
                        y3="9.01372911"
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                        z3="5.1475614"
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                        id="a60"
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                        y3="8.99143066"
                        yFract="0.87489449"
                        z3="5.1624186"
                        zFract="0.25812093"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="10.88961071"
                        xFract="0.99899422"
                        y3="0.00502574"
                        yFract="0.00048902"
                        z3="6.3271634"
                        zFract="0.31635817"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="3.62246457"
                        xFract="0.33231869"
                        y3="0.05163286"
                        yFract="0.00502404"
                        z3="6.2919108"
                        zFract="0.31459554"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="7.2967593"
                        xFract="0.66939219"
                        y3="10.27316732"
                        yFract="0.9996115"
                        z3="6.3273906"
                        zFract="0.31636953"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="0.03320021"
                        xFract="0.00304573"
                        y3="2.58334987"
                        yFract="0.25136807"
                        z3="6.2936284"
                        zFract="0.31468142"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="3.66515928"
                        xFract="0.33623543"
                        y3="2.57725624"
                        yFract="0.25077514"
                        z3="6.2342716"
                        zFract="0.31171358"/>
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                        y3="2.57015606"
                        yFract="0.25008427"
                        z3="6.3032298"
                        zFract="0.31516149"/>
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                        xFract="0.4206362"
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                        yFract="0.52792075"
                        z3="8.6740582"
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
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                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
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                  <bond atomRefs2="a60 a70" order="S"/>
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                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a68 a78" order="S"/>
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                  <bond atomRefs2="a69 a72" order="S"/>
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                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
               </bondArray>
               <formula concise="CH4Cu72S">
                  <atomArray count="1 4 72 1" elementType="C H Cu S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4619.387699999997</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</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-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">806.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
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               <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>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-279.77439184</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-279.75381153</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-279.76410168</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5075</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7661423E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.900574292</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.277160001</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="1.81676"
                        xFract="0.16666645"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.63352"
                        xFract="0.3333329"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.26705"
                        xFract="0.66666671"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.63352"
                        xFract="0.3333329"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.26705"
                        xFract="0.66666671"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.63352"
                        xFract="0.3333329"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.26705"
                        xFract="0.66666671"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.63352"
                        xFract="0.3333329"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.26705"
                        xFract="0.66666671"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-0.00124"
                        xFract="-0.00011376"
                        y3="0.00359"
                        yFract="0.00034932"
                        z3="3.81995"
                        zFract="0.1909975"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.63363"
                        xFract="0.33334299"
                        y3="0.00484"
                        yFract="0.00047095"
                        z3="3.82032"
                        zFract="0.191016"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.26791"
                        xFract="0.6667456"
                        y3="0.00537"
                        yFract="0.00052252"
                        z3="3.82026"
                        zFract="0.191013"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-0.00259"
                        xFract="-0.0002376"
                        y3="2.57098"
                        yFract="0.25016444"
                        z3="3.81746"
                        zFract="0.190873"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.63417"
                        xFract="0.33339253"
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                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a69" order="S"/>
                  <bond atomRefs2="a56 a68" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a58 a70" order="S"/>
                  <bond atomRefs2="a58 a71" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a78" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a77" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
               </bondArray>
               <formula concise="CH4Cu72S">
                  <atomArray count="1 4 72 1" elementType="C H Cu S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4619.387699999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
