<?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">2022-09-12T05:53:37.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707870001</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="1.284645"
                        xFract="0.1250"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.25711567"
                        xFract="0.12232131"
                        y3="1.28122173"
                        yFract="0.16622254"
                        z3="3.590889"
                        zFract="0.17954445"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.84745433"
                        xFract="0.37436941"
                        y3="1.26756462"
                        yFract="0.1644507"
                        z3="3.5665498"
                        zFract="0.17832749"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.45067293"
                        xFract="0.62767077"
                        y3="1.26867871"
                        yFract="0.16459524"
                        z3="3.57738"
                        zFract="0.178869"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.99676913"
                        xFract="0.87541394"
                        y3="1.28606636"
                        yFract="0.16685107"
                        z3="3.6066298"
                        zFract="0.18033149"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.26310726"
                        xFract="0.12290431"
                        y3="3.86626782"
                        yFract="0.50160003"
                        z3="3.5965806"
                        zFract="0.17982903"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.83945602"
                        xFract="0.37359115"
                        y3="3.8557139"
                        yFract="0.50023079"
                        z3="3.5871142"
                        zFract="0.17935571"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.45793775"
                        xFract="0.62837766"
                        y3="3.82483995"
                        yFract="0.49622528"
                        z3="3.5653536"
                        zFract="0.17826768"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.01173"
                        xFract="0.87686968"
                        y3="3.83708236"
                        yFract="0.49781358"
                        z3="3.5887362"
                        zFract="0.17943681"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.26965926"
                        xFract="0.12354184"
                        y3="6.43882031"
                        yFract="0.83535663"
                        z3="3.5974292"
                        zFract="0.17987146"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.84974397"
                        xFract="0.3745922"
                        y3="6.4159849"
                        yFract="0.83239402"
                        z3="3.6073712"
                        zFract="0.18036856"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.44202984"
                        xFract="0.62682977"
                        y3="6.42116374"
                        yFract="0.83306591"
                        z3="3.58883"
                        zFract="0.1794415"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="9.00736262"
                        xFract="0.87644472"
                        y3="6.43473529"
                        yFract="0.83482665"
                        z3="3.590182"
                        zFract="0.1795091"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.26980536"
                        xFract="0.99928437"
                        y3="7.7068205"
                        yFract="0.99986384"
                        z3="5.373964"
                        zFract="0.2686982"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.56249043"
                        xFract="0.24933838"
                        y3="0.03044832"
                        yFract="0.00395029"
                        z3="5.3442538"
                        zFract="0.26721269"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.14477631"
                        xFract="0.50060292"
                        y3="7.69225131"
                        yFract="0.99797367"
                        z3="5.3087758"
                        zFract="0.26543879"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.71591589"
                        xFract="0.75078289"
                        y3="0.00396354"
                        yFract="0.00051422"
                        z3="5.3498806"
                        zFract="0.26749403"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="10.26748786"
                        xFract="0.99905887"
                        y3="2.56785839"
                        yFract="0.3331476"
                        z3="5.3660678"
                        zFract="0.26830339"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="2.55934099"
                        xFract="0.24903193"
                        y3="2.57527182"
                        yFract="0.3341094"
                        z3="5.2857556"
                        zFract="0.26428778"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.14940915"
                        xFract="0.50105371"
                        y3="2.5298088"
                        yFract="0.32821114"
                        z3="5.2771678"
                        zFract="0.26385839"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.7094756"
                        xFract="0.75015623"
                        y3="2.56847494"
                        yFract="0.33322759"
                        z3="5.3641886"
                        zFract="0.26820943"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="10.26480819"
                        xFract="0.99879813"
                        y3="5.1417919"
                        yFract="0.66708337"
                        z3="5.3637358"
                        zFract="0.26818679"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.53702845"
                        xFract="0.24686085"
                        y3="5.1722258"
                        yFract="0.67103179"
                        z3="5.3398012"
                        zFract="0.26699006"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="5.18295863"
                        xFract="0.50431818"
                        y3="5.07879686"
                        yFract="0.65891055"
                        z3="5.2878408"
                        zFract="0.26439204"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.74559519"
                        xFract="0.75367078"
                        y3="5.12927871"
                        yFract="0.66545994"
                        z3="5.3012902"
                        zFract="0.26506451"/>
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                        x3="2.13241995"
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                        y3="3.63802585"
                        yFract="0.47198848"
                        z3="7.7402556"
                        zFract="0.38701278"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.04189692"
                        xFract="0.29598614"
                        y3="3.35631422"
                        yFract="0.43543991"
                        z3="9.2425094"
                        zFract="0.46212547"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.65227924"
                        xFract="0.35537826"
                        y3="2.66729069"
                        yFract="0.3460477"
                        z3="7.7073336"
                        zFract="0.38536668"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.82692558"
                        xFract="0.56697819"
                        y3="6.73125821"
                        yFract="0.8732968"
                        z3="7.6588012"
                        zFract="0.38294006"/>
                  <atom elementType="H"
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                  <atom elementType="H"
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a19 a20" order="S"/>
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                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C3H7Cu48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Cu N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3116.2461999999978</scalar>
               </property>
            </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>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">558.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Cu H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">63.546 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 7 3 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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0.002674 -0.014873</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-236.80828918</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-236.79771130</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-236.80300024</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3105</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3618238E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707870001</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="1.28465"
                        xFract="0.12500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.27856"
                        xFract="0.12440791"
                        y3="1.28214"
                        yFract="0.16634167"
                        z3="3.61524"
                        zFract="0.180762"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.84927"
                        xFract="0.37454608"
                        y3="1.2826"
                        yFract="0.16640135"
                        z3="3.60635"
                        zFract="0.1803175"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.42845"
                        xFract="0.62550841"
                        y3="1.28281"
                        yFract="0.1664286"
                        z3="3.60529"
                        zFract="0.1802645"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.9950"
                        xFract="0.8752418"
                        y3="1.28573"
                        yFract="0.16680743"
                        z3="3.61432"
                        zFract="0.180716"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.27812"
                        xFract="0.1243651"
                        y3="3.85202"
                        yFract="0.49975155"
                        z3="3.61055"
                        zFract="0.1805275"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.85963"
                        xFract="0.37555414"
                        y3="3.86645"
                        yFract="0.50162367"
                        z3="3.62805"
                        zFract="0.1814025"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.41048"
                        xFract="0.62375987"
                        y3="3.86754"
                        yFract="0.50176508"
                        z3="3.62875"
                        zFract="0.1814375"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.9891"
                        xFract="0.87466771"
                        y3="3.84934"
                        yFract="0.49940386"
                        z3="3.60969"
                        zFract="0.1804845"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.27966"
                        xFract="0.12451494"
                        y3="6.42617"
                        yFract="0.83371541"
                        z3="3.61015"
                        zFract="0.1805075"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.86259"
                        xFract="0.37584216"
                        y3="6.41076"
                        yFract="0.83171615"
                        z3="3.63433"
                        zFract="0.1817165"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.40839"
                        xFract="0.62355651"
                        y3="6.40992"
                        yFract="0.83160718"
                        z3="3.63408"
                        zFract="0.181704"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.9892"
                        xFract="0.87467744"
                        y3="6.42517"
                        yFract="0.83358567"
                        z3="3.61036"
                        zFract="0.180518"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-0.00283"
                        xFract="-0.00027537"
                        y3="-0.00287"
                        yFract="-0.00037235"
                        z3="5.37688"
                        zFract="0.268844"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.56965"
                        xFract="0.25003503"
                        y3="-0.00204"
                        yFract="-0.00026466"
                        z3="5.37316"
                        zFract="0.268658"/>
                  <atom elementType="Cu"
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                        x3="5.13687"
                        xFract="0.49983361"
                        y3="0.02004"
                        yFract="0.00259994"
                        z3="5.36476"
                        zFract="0.268238"/>
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                        id="a40"
                        x3="7.70868"
                        xFract="0.75007882"
                        y3="0.00184"
                        yFract="0.00023872"
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                        zFract="0.2682065"/>
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                        y3="2.56931"
                        yFract="0.33333593"
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                        zFract="0.268782"/>
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                        zFract="0.267656"/>
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                        zFract="0.2687"/>
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                        zFract="0.27417"/>
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                        zFract="0.267984"/>
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                        zFract="0.3963155"/>
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                  <bond atomRefs2="a19 a23" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
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                  <bond atomRefs2="a26 a38" order="S"/>
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                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
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                  <bond atomRefs2="a29 a45" order="S"/>
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                  <bond atomRefs2="a30 a47" order="S"/>
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                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C3H7Cu48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Cu N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3116.2461999999978</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
