<?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">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Feb16 (build Aug 31 2021 10:13:08) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-09-03T04:31:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">35.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">35.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">35.0</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="17.7457"
                        xFract="0.50702"
                        y3="17.9081"
                        yFract="0.51166"
                        z3="17.8444"
                        zFract="0.50984"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="17.06985"
                        xFract="0.48771"
                        y3="19.9850"
                        yFract="0.5710"
                        z3="18.93605"
                        zFract="0.54103"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="15.97785"
                        xFract="0.45651"
                        y3="19.19225"
                        yFract="0.54835"
                        z3="16.75205"
                        zFract="0.47863"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="18.4198"
                        xFract="0.52628"
                        y3="19.98465"
                        yFract="0.57099"
                        z3="16.75065"
                        zFract="0.47859"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="19.51075"
                        xFract="0.55745"
                        y3="19.19365"
                        yFract="0.54839"
                        z3="18.9357"
                        zFract="0.54102"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="17.74465"
                        xFract="0.50699"
                        y3="17.90775"
                        yFract="0.51165"
                        z3="20.28565"
                        zFract="0.57959"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="15.5624"
                        xFract="0.44464"
                        y3="17.9081"
                        yFract="0.51166"
                        z3="18.9364"
                        zFract="0.54104"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="17.74605"
                        xFract="0.50703"
                        y3="17.9081"
                        yFract="0.51166"
                        z3="15.40105"
                        zFract="0.44003"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="19.9311"
                        xFract="0.56946"
                        y3="17.9081"
                        yFract="0.51166"
                        z3="16.7524"
                        zFract="0.47864"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="19.5111"
                        xFract="0.55746"
                        y3="16.6229"
                        yFract="0.47494"
                        z3="18.9357"
                        zFract="0.54102"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="17.0695"
                        xFract="0.4877"
                        y3="15.83085"
                        yFract="0.45231"
                        z3="18.9364"
                        zFract="0.54104"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="15.9775"
                        xFract="0.4565"
                        y3="16.6236"
                        yFract="0.47496"
                        z3="16.75205"
                        zFract="0.47863"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="18.4198"
                        xFract="0.52628"
                        y3="15.8312"
                        yFract="0.45232"
                        z3="16.7510"
                        zFract="0.4786"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="16.38735"
                        xFract="0.46821"
                        y3="22.0962"
                        yFract="0.63132"
                        z3="20.04485"
                        zFract="0.57271"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="15.25475"
                        xFract="0.43585"
                        y3="21.3381"
                        yFract="0.60966"
                        z3="17.84405"
                        zFract="0.50983"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="17.7464"
                        xFract="0.50704"
                        y3="22.1466"
                        yFract="0.63276"
                        z3="17.84335"
                        zFract="0.50981"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="18.85975"
                        xFract="0.53885"
                        y3="21.3395"
                        yFract="0.6097"
                        z3="20.07005"
                        zFract="0.57343"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="17.05375"
                        xFract="0.48725"
                        y3="20.02875"
                        yFract="0.57225"
                        z3="21.4466"
                        zFract="0.61276"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.82845"
                        xFract="0.42367"
                        y3="20.03015"
                        yFract="0.57229"
                        z3="20.06865"
                        zFract="0.57339"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.7158"
                        xFract="0.39188"
                        y3="19.21955"
                        yFract="0.54913"
                        z3="17.84405"
                        zFract="0.50983"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="14.1869"
                        xFract="0.40534"
                        y3="20.4981"
                        yFract="0.58566"
                        z3="15.64325"
                        zFract="0.44695"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="16.6327"
                        xFract="0.47522"
                        y3="21.3360"
                        yFract="0.6096"
                        z3="15.6121"
                        zFract="0.44606"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="19.1065"
                        xFract="0.5459"
                        y3="22.09445"
                        yFract="0.63127"
                        z3="15.6436"
                        zFract="0.44696"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="20.23595"
                        xFract="0.57817"
                        y3="21.3374"
                        yFract="0.60964"
                        z3="17.84195"
                        zFract="0.50977"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="21.3052"
                        xFract="0.60872"
                        y3="20.4974"
                        yFract="0.58564"
                        z3="20.0438"
                        zFract="0.57268"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="19.54435"
                        xFract="0.55841"
                        y3="19.22025"
                        yFract="0.54915"
                        z3="21.4459"
                        zFract="0.61274"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="17.7452653"
                        xFract="0.50700758"
                        y3="17.9023642"
                        yFract="0.51149612"
                        z3="22.7634484"
                        zFract="0.65038424"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="15.5141"
                        xFract="0.44326"
                        y3="17.90845"
                        yFract="0.51167"
                        z3="21.4459"
                        zFract="0.61274"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="13.3434"
                        xFract="0.38124"
                        y3="17.9088"
                        yFract="0.51168"
                        z3="20.04415"
                        zFract="0.57269"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="14.14245"
                        xFract="0.40407"
                        y3="17.90845"
                        yFract="0.51167"
                        z3="15.6114"
                        zFract="0.44604"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="15.94355"
                        xFract="0.45553"
                        y3="19.21885"
                        yFract="0.54911"
                        z3="14.23555"
                        zFract="0.40673"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="18.4310"
                        xFract="0.5266"
                        y3="20.0291"
                        yFract="0.57226"
                        z3="14.23555"
                        zFract="0.40673"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="20.6612"
                        xFract="0.59032"
                        y3="20.02735"
                        yFract="0.57221"
                        z3="15.6114"
                        zFract="0.44604"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="21.7756"
                        xFract="0.62216"
                        y3="19.2199"
                        yFract="0.54914"
                        z3="17.84265"
                        zFract="0.50979"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="21.3479"
                        xFract="0.60994"
                        y3="17.90845"
                        yFract="0.51167"
                        z3="20.0676"
                        zFract="0.57336"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="19.5447"
                        xFract="0.55842"
                        y3="16.5970"
                        yFract="0.4742"
                        z3="21.4459"
                        zFract="0.61274"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="17.0541"
                        xFract="0.48726"
                        y3="15.7878"
                        yFract="0.45108"
                        z3="21.44695"
                        zFract="0.61277"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="14.82845"
                        xFract="0.42367"
                        y3="15.78675"
                        yFract="0.45105"
                        z3="20.06865"
                        zFract="0.57339"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="13.7158"
                        xFract="0.39188"
                        y3="16.5977"
                        yFract="0.47422"
                        z3="17.84405"
                        zFract="0.50983"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="15.94355"
                        xFract="0.45553"
                        y3="16.5984"
                        yFract="0.47424"
                        z3="14.2359"
                        zFract="0.40674"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="17.7464"
                        xFract="0.50704"
                        y3="17.90845"
                        yFract="0.51167"
                        z3="12.9213"
                        zFract="0.36918"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="19.97205"
                        xFract="0.57063"
                        y3="17.90845"
                        yFract="0.51167"
                        z3="14.23625"
                        zFract="0.40675"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="22.1466"
                        xFract="0.63276"
                        y3="17.90845"
                        yFract="0.51167"
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                        id="a44"
                        x3="21.7756"
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                        id="a45"
                        x3="21.30555"
                        xFract="0.60873"
                        y3="15.31985"
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                        z3="20.04415"
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                  <atom elementType="Cu"
                        id="a46"
                        x3="18.8601"
                        xFract="0.53886"
                        y3="14.47705"
                        yFract="0.41363"
                        z3="20.07005"
                        zFract="0.57343"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="16.38735"
                        xFract="0.46821"
                        y3="13.7200"
                        yFract="0.3920"
                        z3="20.04485"
                        zFract="0.57271"/>
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                        id="a48"
                        x3="15.2544"
                        xFract="0.43584"
                        y3="14.4788"
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                        z3="17.84405"
                        zFract="0.50983"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="14.1869"
                        xFract="0.40534"
                        y3="15.3195"
                        yFract="0.4377"
                        z3="15.6429"
                        zFract="0.44694"/>
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                        id="a50"
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                        id="a51"
                        x3="20.66085"
                        xFract="0.59031"
                        y3="15.78955"
                        yFract="0.45113"
                        z3="15.6114"
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                        id="a52"
                        x3="20.2363"
                        xFract="0.57818"
                        y3="14.4795"
                        yFract="0.4137"
                        z3="17.8423"
                        zFract="0.50978"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="17.7464"
                        xFract="0.50704"
                        y3="13.66995"
                        yFract="0.39057"
                        z3="17.8430"
                        zFract="0.5098"/>
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                        id="a54"
                        x3="16.63235"
                        xFract="0.47521"
                        y3="14.48055"
                        yFract="0.41373"
                        z3="15.61175"
                        zFract="0.44605"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="19.1065"
                        xFract="0.5459"
                        y3="13.7214"
                        yFract="0.39204"
                        z3="15.64395"
                        zFract="0.44697"/>
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                        id="a56"
                        x3="15.69085"
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                        y3="24.23295"
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                        z3="21.16555"
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                        id="a57"
                        x3="14.55545"
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                        y3="23.48045"
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                        id="a58"
                        x3="17.05585"
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                        y3="24.2921"
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                        id="a59"
                        x3="18.17235"
                        xFract="0.51921"
                        y3="23.4815"
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                        z3="21.19985"
                        zFract="0.60571"/>
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                        id="a60"
                        x3="16.3601753"
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                        y3="22.1607197"
                        yFract="0.63316342"
                        z3="22.58305945"
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                        id="a61"
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                        z3="21.19775"
                        zFract="0.60565"/>
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                        id="a62"
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                        id="a63"
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                        id="a64"
                        x3="15.9159"
                        xFract="0.45474"
                        y3="23.54555"
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                        z3="16.70865"
                        zFract="0.47739"/>
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                        id="a65"
                        x3="18.4352"
                        xFract="0.52672"
                        y3="24.2928"
                        yFract="0.69408"
                        z3="16.7244"
                        zFract="0.47784"/>
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                        id="a66"
                        x3="19.57935"
                        xFract="0.55941"
                        y3="23.54765"
                        yFract="0.67279"
                        z3="18.97385"
                        zFract="0.54211"/>
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                        id="a67"
                        x3="20.6738"
                        xFract="0.59068"
                        y3="22.66915"
                        yFract="0.64769"
                        z3="21.19915"
                        zFract="0.60569"/>
                  <atom elementType="Cu"
                        id="a68"
                        x3="18.87285155"
                        xFract="0.53922433"
                        y3="21.3949036"
                        yFract="0.61128296"
                        z3="22.6380301"
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                        id="a69"
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                        y3="20.0282019"
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                        id="a70"
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                        id="a80"
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                  <bond atomRefs2="a271 a284" order="S"/>
                  <bond atomRefs2="a271 a295" order="S"/>
                  <bond atomRefs2="a271 a276" order="S"/>
                  <bond atomRefs2="a272 a279" order="S"/>
                  <bond atomRefs2="a273 a288" order="S"/>
                  <bond atomRefs2="a276 a295" order="S"/>
                  <bond atomRefs2="a277 a278" order="S"/>
                  <bond atomRefs2="a278 a296" order="S"/>
                  <bond atomRefs2="a280 a305" order="S"/>
                  <bond atomRefs2="a281 a299" order="S"/>
                  <bond atomRefs2="a283 a307" order="S"/>
                  <bond atomRefs2="a284 a300" order="S"/>
                  <bond atomRefs2="a284 a295" order="S"/>
                  <bond atomRefs2="a286 a303" order="S"/>
                  <bond atomRefs2="a287 a293" order="S"/>
                  <bond atomRefs2="a289 a290" order="S"/>
                  <bond atomRefs2="a289 a291" order="S"/>
                  <bond atomRefs2="a292 a296" order="S"/>
                  <bond atomRefs2="a294 a297" order="S"/>
                  <bond atomRefs2="a299 a303" order="S"/>
                  <bond atomRefs2="a310 a311" order="S"/>
               </bondArray>
               <formula concise="CCu309O">
                  <atomArray count="1 309 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">19663.724099999967</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</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">0.2000</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">3409.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">RP</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">9</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">309 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="1">1</array>
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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">-927.70098710</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-927.74081328</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-927.71426249</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.1004</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4727277E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">35.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">35.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">35.0</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="17.7457"
                        xFract="0.50702"
                        y3="17.9081"
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</module>
