<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-06-06T12:55:17.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899058</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899058</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">35.065359782</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>
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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773741"
                        zFract="0.05183855"/>
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                        id="a5"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773741"
                        zFract="0.05183855"/>
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                        id="a13"
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                        xFract="0.3750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a14"
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                        xFract="0.3750"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a15"
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                        xFract="0.3750"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773741"
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                        id="a16"
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                        xFract="0.3750"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773741"
                        zFract="0.05183855"/>
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                        id="a22"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773741"
                        zFract="0.05183855"/>
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                        id="a24"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773741"
                        zFract="0.05183855"/>
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                        id="a25"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773741"
                        zFract="0.05183855"/>
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                        id="a27"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773741"
                        zFract="0.05183855"/>
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                        id="a29"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773741"
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                        id="a30"
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                        xFract="0.8750"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773741"
                        zFract="0.05183855"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773741"
                        zFract="0.05183855"/>
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                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63547481"
                        zFract="0.1036771"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="3.63547481"
                        zFract="0.1036771"/>
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                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="3.63547481"
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                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="3.63547481"
                        zFract="0.1036771"/>
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                        id="a37"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="3.63547481"
                        zFract="0.1036771"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="5.45321215"
                        yFract="0.3750"
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                        id="a39"
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                        y3="9.08868691"
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                        id="a40"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="12.72416168"
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                        id="a44"
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                        id="a46"
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                        id="a64"
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                  <bond atomRefs2="a229 a139" order="S"/>
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                  <atomArray count="12 174 128 99 2" elementType="C H Cu O K"/>
               </formula>
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                  <scalar units="unit:dalton">9940.153600000078</scalar>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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                  <scalar dataType="xsd:double">1.0000</scalar>
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                  <scalar dataType="xsd:double">-1.0000</scalar>
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                  <scalar dataType="xsd:string">PE</scalar>
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                  <scalar dataType="xsd:string">0</scalar>
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                         dictRef="v:pseudopotential"
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                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a29"
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                           xFract="0.87499988"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.87499988"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05183862"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.12500018"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.12500018"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.12500018"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
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                     <atom elementType="Cu"
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                           xFract="0.24999967"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
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                           xFract="0.24999967"
                           y3="10.90642"
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                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
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                           xFract="0.37499985"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.10367696"/>
                     <atom elementType="Cu"
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                           xFract="0.37499985"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
                           zFract="0.10367696"/>
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                           id="a47"
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                           xFract="0.37499985"
                           y3="9.08869"
                           yFract="0.62500021"
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                           zFract="0.10367696"/>
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                           id="a48"
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                           xFract="0.37499985"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="3.63547"
                           zFract="0.10367696"/>
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                           xFract="0.50000003"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.10367696"/>
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                           id="a50"
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                           xFract="0.50000003"
                           y3="3.63547"
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                           z3="3.63547"
                           zFract="0.10367696"/>
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                           xFract="0.50000003"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.10367696"/>
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                           id="a52"
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                           xFract="0.50000003"
                           y3="10.90642"
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                           xFract="0.62500021"
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                           zFract="0.10367696"/>
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                           xFract="0.62500021"
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                           xFract="0.62500021"
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                           xFract="0.7499997"
                           y3="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.5418990584</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">35.065359781584235</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="10.90642429"
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                           z3="1.81773741"
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                           xFract="0.2500"
                           y3="9.08868691"
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                           zFract="0.05183855"/>
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                           y3="12.72416168"
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                           y3="3.63547476"
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                           xFract="0.3750"
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                           z3="3.63547481"
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                           x3="7.27094953"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
                           y3="3.63547476"
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                           xFract="0.5000"
                           y3="7.27094953"
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                           z3="3.63547481"
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                           xFract="0.5000"
                           y3="10.90642429"
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                           z3="3.63547481"
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                           yFract="0.1250"
                           z3="3.63547481"
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                     <atom elementType="Cu"
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                           y3="5.45321215"
                           yFract="0.3750"
                           z3="3.63547481"
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                           y3="9.08868691"
                           yFract="0.6250"
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                           zFract="0.1036771"/>
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                           xFract="0.6250"
                           y3="12.72416168"
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                           z3="3.63547481"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547481"
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                           xFract="0.7500"
                           y3="3.63547476"
                           yFract="0.2500"
                           z3="3.63547481"
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                           xFract="0.7500"
                           y3="7.27094953"
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                           z3="3.63547481"
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                           xFract="0.7500"
                           y3="10.90642429"
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                           z3="3.63547481"
                           zFract="0.1036771"/>
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                           yFract="0.1250"
                           z3="3.63547481"
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                           y3="9.08868691"
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                           yFract="0.8750"
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                           y3="9.05370652"
                           yFract="0.62259451"
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                           y3="14.53122938"
                           yFract="0.99926628"
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                           xFract="0.12646371"
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                           yFract="0.5004706"
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                           yFract="0.12743154"
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                     <bond atomRefs2="a207 a363" order="S"/>
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                     <bond atomRefs2="a208 a374" order="S"/>
                     <bond atomRefs2="a209 a393" order="S"/>
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                     <bond atomRefs2="a210 a372" order="S"/>
                     <bond atomRefs2="a210 a265" order="S"/>
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                     <bond atomRefs2="a211 a369" order="S"/>
                     <bond atomRefs2="a213 a380" order="S"/>
                     <bond atomRefs2="a214 a381" order="S"/>
                     <bond atomRefs2="a214 a408" order="S"/>
                     <bond atomRefs2="a215 a383" order="S"/>
                     <bond atomRefs2="a215 a382" order="S"/>
                     <bond atomRefs2="a216 a384" order="S"/>
                     <bond atomRefs2="a216 a291" order="S"/>
                     <bond atomRefs2="a217 a385" order="S"/>
                     <bond atomRefs2="a217 a386" order="S"/>
                     <bond atomRefs2="a218 a387" order="S"/>
                     <bond atomRefs2="a219 a389" order="S"/>
                     <bond atomRefs2="a220 a391" order="S"/>
                     <bond atomRefs2="a221 a392" order="S"/>
                     <bond atomRefs2="a221 a406" order="S"/>
                     <bond atomRefs2="a222 a396" order="S"/>
                     <bond atomRefs2="a222 a395" order="S"/>
                     <bond atomRefs2="a223 a397" order="S"/>
                     <bond atomRefs2="a223 a376" order="S"/>
                     <bond atomRefs2="a224 a403" order="S"/>
                     <bond atomRefs2="a224 a402" order="S"/>
                     <bond atomRefs2="a225 a405" order="S"/>
                     <bond atomRefs2="a225 a404" order="S"/>
                     <bond atomRefs2="a226 a409" order="S"/>
                     <bond atomRefs2="a226 a410" order="S"/>
                     <bond atomRefs2="a228 a131" order="S"/>
                     <bond atomRefs2="a228 a203" order="S"/>
                     <bond atomRefs2="a228 a138" order="S"/>
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                     <bond atomRefs2="a229 a139" order="S"/>
                     <bond atomRefs2="a229 a215" order="S"/>
                  </bondArray>
                  <formula concise="C12H174Cu128O99K2">
                     <atomArray count="12 174 128 99 2" elementType="C H Cu O K"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">9940.153600000078</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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</module>
