<?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">24Jun15 (build Nov 12 2022 00:32:46) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LINUXIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-04-07T15:54:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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="8.5136877"
                        xFract="0.28378959"
                        y3="12.7009746"
                        yFract="0.42336582"
                        z3="18.2626572"
                        zFract="0.60875524"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.4381"
                        xFract="0.28127"
                        y3="14.1555"
                        yFract="0.47185"
                        z3="16.2327"
                        zFract="0.54109"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="9.7930527"
                        xFract="0.32643509"
                        y3="10.507785"
                        yFract="0.3502595"
                        z3="18.2620773"
                        zFract="0.60873591"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.6303"
                        xFract="0.32101"
                        y3="11.9031"
                        yFract="0.39677"
                        z3="16.1670"
                        zFract="0.5389"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.0565"
                        xFract="0.36855"
                        y3="9.7905"
                        yFract="0.32635"
                        z3="16.2222"
                        zFract="0.54074"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.4522"
                        xFract="0.28174"
                        y3="17.0958"
                        yFract="0.56986"
                        z3="12.1278"
                        zFract="0.40426"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.4273"
                        xFract="0.28091"
                        y3="15.6357"
                        yFract="0.52119"
                        z3="14.1654"
                        zFract="0.47218"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="9.6075"
                        xFract="0.32025"
                        y3="14.8548"
                        yFract="0.49516"
                        z3="12.0459"
                        zFract="0.40153"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.5700765"
                        xFract="0.31900255"
                        y3="14.9732475"
                        yFract="0.49910825"
                        z3="18.3652785"
                        zFract="0.61217595"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="9.7503"
                        xFract="0.32501"
                        y3="16.3944"
                        yFract="0.54648"
                        z3="10.0524"
                        zFract="0.33508"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.5772"
                        xFract="0.31924"
                        y3="16.4355"
                        yFract="0.54785"
                        z3="16.2957"
                        zFract="0.54319"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="9.6417"
                        xFract="0.32139"
                        y3="13.3944"
                        yFract="0.44648"
                        z3="14.1177"
                        zFract="0.47059"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="9.7303731"
                        xFract="0.32434577"
                        y3="13.4419584"
                        yFract="0.44806528"
                        z3="20.3645649"
                        zFract="0.67881883"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="10.9356"
                        xFract="0.36452"
                        y3="12.6954"
                        yFract="0.42318"
                        z3="12.0492"
                        zFract="0.40164"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.9899027"
                        xFract="0.36633009"
                        y3="12.6595752"
                        yFract="0.42198584"
                        z3="18.3934911"
                        zFract="0.61311637"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.0217"
                        xFract="0.36739"
                        y3="14.2350"
                        yFract="0.4745"
                        z3="10.0185"
                        zFract="0.33395"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.9218"
                        xFract="0.36406"
                        y3="14.1885"
                        yFract="0.47295"
                        z3="16.2600"
                        zFract="0.5420"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.9476"
                        xFract="0.36492"
                        y3="11.2179"
                        yFract="0.37393"
                        z3="14.1126"
                        zFract="0.47042"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="11.0120028"
                        xFract="0.36706676"
                        y3="11.1858156"
                        yFract="0.37286052"
                        z3="20.4520098"
                        zFract="0.68173366"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.2145"
                        xFract="0.40715"
                        y3="10.5066"
                        yFract="0.35022"
                        z3="12.0351"
                        zFract="0.40117"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="12.3151152"
                        xFract="0.41050384"
                        y3="10.404822"
                        yFract="0.3468274"
                        z3="18.3545175"
                        zFract="0.61181725"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="12.3288"
                        xFract="0.41096"
                        y3="12.0537"
                        yFract="0.40179"
                        z3="10.0131"
                        zFract="0.33377"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="12.2556"
                        xFract="0.40852"
                        y3="11.9652"
                        yFract="0.39884"
                        z3="16.2549"
                        zFract="0.54183"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.3531"
                        xFract="0.41177"
                        y3="9.0906"
                        yFract="0.30302"
                        z3="14.1495"
                        zFract="0.47165"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="13.6482"
                        xFract="0.45494"
                        y3="8.4327"
                        yFract="0.28109"
                        z3="12.1068"
                        zFract="0.40356"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="13.6359"
                        xFract="0.45453"
                        y3="9.9159"
                        yFract="0.33053"
                        z3="10.0365"
                        zFract="0.33455"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="13.6047"
                        xFract="0.45349"
                        y3="9.7218"
                        yFract="0.32406"
                        z3="16.2798"
                        zFract="0.54266"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="9.6885"
                        xFract="0.32295"
                        y3="19.3218"
                        yFract="0.64406"
                        z3="12.1494"
                        zFract="0.40498"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.5421"
                        xFract="0.31807"
                        y3="17.9262"
                        yFract="0.59754"
                        z3="14.2461"
                        zFract="0.47487"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.9290"
                        xFract="0.3643"
                        y3="17.1768"
                        yFract="0.57256"
                        z3="12.0876"
                        zFract="0.40292"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.8175188"
                        xFract="0.36058396"
                        y3="17.1739593"
                        yFract="0.57246531"
                        z3="18.3813675"
                        zFract="0.61271225"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="10.9863"
                        xFract="0.36621"
                        y3="18.6207"
                        yFract="0.62069"
                        z3="10.0728"
                        zFract="0.33576"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.8093"
                        xFract="0.36031"
                        y3="18.6540"
                        yFract="0.6218"
                        z3="16.3170"
                        zFract="0.5439"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.9104"
                        xFract="0.36368"
                        y3="15.6846"
                        yFract="0.52282"
                        z3="14.1708"
                        zFract="0.47236"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.9307403"
                        xFract="0.36435801"
                        y3="15.6385044"
                        yFract="0.52128348"
                        z3="20.4108519"
                        zFract="0.68036173"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="12.2322"
                        xFract="0.40774"
                        y3="14.9709"
                        yFract="0.49903"
                        z3="12.0579"
                        zFract="0.40193"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.1930407"
                        xFract="0.40643469"
                        y3="14.9466861"
                        yFract="0.49822287"
                        z3="18.3826626"
                        zFract="0.61275542"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="12.2667"
                        xFract="0.40889"
                        y3="16.4550"
                        yFract="0.5485"
                        z3="9.8901"
                        zFract="0.32967"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="12.1746"
                        xFract="0.40582"
                        y3="16.4451"
                        yFract="0.54817"
                        z3="16.2879"
                        zFract="0.54293"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.2376"
                        xFract="0.40792"
                        y3="13.4715"
                        yFract="0.44905"
                        z3="14.1582"
                        zFract="0.47194"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.2497122"
                        xFract="0.40832374"
                        y3="13.4585871"
                        yFract="0.44861957"
                        z3="20.5414125"
                        zFract="0.68471375"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.5537"
                        xFract="0.45179"
                        y3="12.7671"
                        yFract="0.42557"
                        z3="12.0525"
                        zFract="0.40175"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="13.5319344"
                        xFract="0.45106448"
                        y3="12.7220388"
                        yFract="0.42406796"
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                        zFract="0.61278866"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.5687"
                        xFract="0.45229"
                        y3="14.2797"
                        yFract="0.47599"
                        z3="9.9147"
                        zFract="0.33049"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="13.5042"
                        xFract="0.45014"
                        y3="14.2266"
                        yFract="0.47422"
                        z3="16.2831"
                        zFract="0.54277"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="13.5654"
                        xFract="0.45218"
                        y3="11.2584"
                        yFract="0.37528"
                        z3="14.1597"
                        zFract="0.47199"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="13.5624912"
                        xFract="0.45208304"
                        y3="11.2882719"
                        yFract="0.37627573"
                        z3="20.388057"
                        zFract="0.6796019"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="14.8860"
                        xFract="0.4962"
                        y3="10.5798"
                        yFract="0.35266"
                        z3="12.0717"
                        zFract="0.40239"/>
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                        id="a49"
                        x3="14.8489863"
                        xFract="0.49496621"
                        y3="10.4565264"
                        yFract="0.34855088"
                        z3="18.362871"
                        zFract="0.6120957"/>
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                        id="a50"
                        x3="14.8746"
                        xFract="0.49582"
                        y3="12.1071"
                        yFract="0.40357"
                        z3="9.8799"
                        zFract="0.32933"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="14.8359"
                        xFract="0.49453"
                        y3="12.0087"
                        yFract="0.40029"
                        z3="16.2774"
                        zFract="0.54258"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.8989"
                        xFract="0.49663"
                        y3="8.9955"
                        yFract="0.29985"
                        z3="14.2239"
                        zFract="0.47413"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="16.1943"
                        xFract="0.53981"
                        y3="8.4750"
                        yFract="0.2825"
                        z3="12.1233"
                        zFract="0.40411"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="16.1826"
                        xFract="0.53942"
                        y3="9.9576"
                        yFract="0.33192"
                        z3="10.0527"
                        zFract="0.33509"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="16.1421"
                        xFract="0.53807"
                        y3="9.7641"
                        yFract="0.32547"
                        z3="16.2957"
                        zFract="0.54319"/>
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                        id="a56"
                        x3="10.8975"
                        xFract="0.36325"
                        y3="20.0838"
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                        z3="14.2080"
                        zFract="0.4736"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="12.2016"
                        xFract="0.40672"
                        y3="19.5258"
                        yFract="0.65086"
                        z3="12.0897"
                        zFract="0.40299"/>
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                        id="a58"
                        x3="12.0205263"
                        xFract="0.40068421"
                        y3="19.400181"
                        yFract="0.6466727"
                        z3="18.4079898"
                        zFract="0.61359966"/>
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                        id="a59"
                        x3="12.1431"
                        xFract="0.40477"
                        y3="20.8266"
                        yFract="0.69422"
                        z3="16.2969"
                        zFract="0.54323"/>
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                        id="a60"
                        x3="12.1692"
                        xFract="0.40564"
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                        z3="14.1918"
                        zFract="0.47306"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="12.1609653"
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                        y3="17.8565856"
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                        z3="20.4369873"
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                        id="a62"
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                        y3="17.2368"
                        yFract="0.57456"
                        z3="12.0801"
                        zFract="0.40267"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="13.4365635"
                        xFract="0.44788545"
                        y3="17.1875031"
                        yFract="0.57291677"
                        z3="18.4102479"
                        zFract="0.61367493"/>
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                        id="a64"
                        x3="13.4916"
                        xFract="0.44972"
                        y3="18.6825"
                        yFract="0.62275"
                        z3="10.0602"
                        zFract="0.33534"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="13.4280"
                        xFract="0.4476"
                        y3="18.7014"
                        yFract="0.62338"
                        z3="16.3026"
                        zFract="0.54342"/>
                  <atom elementType="Cu"
                        id="a66"
                        x3="13.4937"
                        xFract="0.44979"
                        y3="15.7329"
                        yFract="0.52443"
                        z3="14.1798"
                        zFract="0.47266"/>
                  <atom elementType="Cu"
                        id="a67"
                        x3="13.4762454"
                        xFract="0.44920818"
                        y3="15.6772461"
                        yFract="0.52257487"
                        z3="20.5555947"
                        zFract="0.68518649"/>
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                        id="a68"
                        x3="14.8122"
                        xFract="0.49374"
                        y3="15.0207"
                        yFract="0.50069"
                        z3="12.0711"
                        zFract="0.40237"/>
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                        id="a69"
                        x3="14.7696264"
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                        id="a72"
                        x3="14.8239"
                        xFract="0.49413"
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                        z3="14.1744"
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                        id="a73"
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                        id="a78"
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                        id="a79"
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                        xFract="0.58136"
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                  <bond atomRefs2="a121 a127" order="S"/>
                  <bond atomRefs2="a122 a139" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a137" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
                  <bond atomRefs2="a122 a128" order="S"/>
                  <bond atomRefs2="a122 a130" order="S"/>
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                  <bond atomRefs2="a123 a125" order="S"/>
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                  <bond atomRefs2="a126 a140" order="S"/>
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                  <bond atomRefs2="a126 a131" order="S"/>
                  <bond atomRefs2="a126 a138" order="S"/>
                  <bond atomRefs2="a126 a132" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a127 a133" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a128 a140" order="S"/>
                  <bond atomRefs2="a128 a139" order="S"/>
                  <bond atomRefs2="a128 a132" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a134" order="S"/>
                  <bond atomRefs2="a129 a135" order="S"/>
                  <bond atomRefs2="a129 a133" order="S"/>
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                  <bond atomRefs2="a131 a138" order="S"/>
                  <bond atomRefs2="a131 a140" order="S"/>
                  <bond atomRefs2="a131 a135" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
                  <bond atomRefs2="a132 a140" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
               </bondArray>
               <formula concise="CCu140O">
                  <atomArray count="1 140 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8924.450100000016</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">-1</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">1550.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
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               <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>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">9</scalar>
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               <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>
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               <parameter dictRef="v:aexx">
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            </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>
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                  <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">140 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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         </module>
      </module>
   </module>
</module>
