<?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">2023-05-22T01:24:34.000</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="8.4864885"
                        xFract="0.28288295"
                        y3="12.6908799"
                        yFract="0.42302933"
                        z3="18.2603487"
                        zFract="0.60867829"/>
                  <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="9.7909101"
                        xFract="0.32636367"
                        y3="10.5148383"
                        yFract="0.35049461"
                        z3="18.2547522"
                        zFract="0.60849174"/>
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                        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="9.5609796"
                        xFract="0.31869932"
                        y3="14.976867"
                        yFract="0.4992289"
                        z3="18.3547716"
                        zFract="0.61182572"/>
                  <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="9.7266375"
                        xFract="0.32422125"
                        y3="13.4373807"
                        yFract="0.44791269"
                        z3="20.3363943"
                        zFract="0.67787981"/>
                  <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="10.9690977"
                        xFract="0.36563659"
                        y3="12.7007589"
                        yFract="0.42335863"
                        z3="18.3196662"
                        zFract="0.61065554"/>
                  <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="11.0379141"
                        xFract="0.36793047"
                        y3="11.2486686"
                        yFract="0.37495562"
                        z3="20.3311569"
                        zFract="0.67770523"/>
                  <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="12.3151542"
                        xFract="0.41050514"
                        y3="10.3885101"
                        yFract="0.34628367"
                        z3="18.3436881"
                        zFract="0.61145627"/>
                  <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="10.817229"
                        xFract="0.3605743"
                        y3="17.1810402"
                        yFract="0.57270134"
                        z3="18.372966"
                        zFract="0.6124322"/>
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                        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"/>
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                        id="a35"
                        x3="10.8764079"
                        xFract="0.36254693"
                        y3="15.6621867"
                        yFract="0.52207289"
                        z3="20.3974545"
                        zFract="0.67991515"/>
                  <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="12.2029596"
                        xFract="0.40676532"
                        y3="14.9601213"
                        yFract="0.49867071"
                        z3="18.4135563"
                        zFract="0.61378521"/>
                  <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="12.2283483"
                        xFract="0.40761161"
                        y3="13.4483742"
                        yFract="0.44827914"
                        z3="20.4989394"
                        zFract="0.68329798"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.5537"
                        xFract="0.45179"
                        y3="12.7671"
                        yFract="0.42557"
                        z3="12.0525"
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                        id="a43"
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                        id="a44"
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                        id="a45"
                        x3="13.5042"
                        xFract="0.45014"
                        y3="14.2266"
                        yFract="0.47422"
                        z3="16.2831"
                        zFract="0.54277"/>
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                        id="a46"
                        x3="13.5654"
                        xFract="0.45218"
                        y3="11.2584"
                        yFract="0.37528"
                        z3="14.1597"
                        zFract="0.47199"/>
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                        id="a47"
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                        xFract="0.45145165"
                        y3="11.2128537"
                        yFract="0.37376179"
                        z3="20.388798"
                        zFract="0.6796266"/>
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                        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="a50"
                        x3="14.8746"
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                        yFract="0.40357"
                        z3="9.8799"
                        zFract="0.32933"/>
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                        id="a51"
                        x3="14.8359"
                        xFract="0.49453"
                        y3="12.0087"
                        yFract="0.40029"
                        z3="16.2774"
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                  <atom elementType="Cu"
                        id="a52"
                        x3="14.8989"
                        xFract="0.49663"
                        y3="8.9955"
                        yFract="0.29985"
                        z3="14.2239"
                        zFract="0.47413"/>
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                        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"/>
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                        id="a55"
                        x3="16.1421"
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                        id="a56"
                        x3="10.8975"
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                        y3="20.0838"
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                        id="a57"
                        x3="12.2016"
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                        id="a58"
                        x3="12.0296199"
                        xFract="0.40098733"
                        y3="19.4094297"
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                        z3="18.3969432"
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                        id="a59"
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                        id="a60"
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                        id="a61"
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                        id="a63"
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                        xFract="0.4480579"
                        y3="17.1705441"
                        yFract="0.57235147"
                        z3="18.4326558"
                        zFract="0.61442186"/>
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                        id="a64"
                        x3="13.4916"
                        xFract="0.44972"
                        y3="18.6825"
                        yFract="0.62275"
                        z3="10.0602"
                        zFract="0.33534"/>
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                        id="a65"
                        x3="13.4280"
                        xFract="0.4476"
                        y3="18.7014"
                        yFract="0.62338"
                        z3="16.3026"
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                        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="13.4374455"
                        xFract="0.44791485"
                        y3="15.7180644"
                        yFract="0.52393548"
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                        id="a68"
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                        id="a69"
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                  <bond atomRefs2="a126 a140" order="S"/>
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                  <bond atomRefs2="a126 a132" order="S"/>
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                  <bond atomRefs2="a131 a135" order="S"/>
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                  <bond atomRefs2="a131 a140" order="S"/>
                  <bond atomRefs2="a132 a140" order="S"/>
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                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
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                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a141 a144" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
               </bondArray>
               <formula concise="C2Cu140O2">
                  <atomArray count="2 140 2" elementType="C Cu O"/>
               </formula>
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                  <scalar units="unit:dalton">8952.460200000018</scalar>
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               </parameter>
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                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
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                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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0.003130</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">-427.18671877</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.17614298</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.18319351</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.3632</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2933212E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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="8.48532"
                        xFract="0.282844"
                        y3="12.69068"
                        yFract="0.42302267"
                        z3="18.25997"
                        zFract="0.60866567"/>
                  <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="9.78958"
                        xFract="0.32631933"
                        y3="10.51447"
                        yFract="0.35048233"
                        z3="18.25435"
                        zFract="0.60847833"/>
                  <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="9.56067"
                        xFract="0.318689"
                        y3="14.97591"
                        yFract="0.499197"
                        z3="18.3550"
                        zFract="0.61183333"/>
                  <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="9.7228"
                        xFract="0.32409333"
                        y3="13.43558"
                        yFract="0.44785267"
                        z3="20.33715"
                        zFract="0.677905"/>
                  <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="10.96769"
                        xFract="0.36558967"
                        y3="12.70041"
                        yFract="0.423347"
                        z3="18.32091"
                        zFract="0.610697"/>
                  <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"
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         </module>
      </module>
   </module>
</module>
