<?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">2024-06-06T12:57:55.000</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">32.122467619</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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                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773752"
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                        id="a4"
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                        y3="12.72416168"
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                        z3="1.81773752"
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                        xFract="0.1250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a6"
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                        xFract="0.1250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773752"
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                        id="a7"
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                        xFract="0.1250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a8"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a9"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773752"
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                        id="a10"
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                        xFract="0.2500"
                        y3="5.45321215"
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                        z3="1.81773752"
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                        id="a11"
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                        xFract="0.2500"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773752"
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                        id="a12"
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                        xFract="0.2500"
                        y3="12.72416168"
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                        id="a13"
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                        y3="0.0000"
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                        z3="1.81773752"
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                        id="a14"
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                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773752"
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                        id="a15"
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                        id="a17"
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                        z3="1.81773752"
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                        id="a18"
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                        xFract="0.5000"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a19"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a20"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a21"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a22"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a23"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773752"
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                        id="a24"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773752"
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                        id="a25"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a26"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a27"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a28"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a29"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="0.0000"
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                        z3="1.81773752"
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                        id="a30"
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                        z3="1.81773752"
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                        id="a31"
                        x3="12.72416168"
                        xFract="0.8750"
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                        yFract="0.5000"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a32"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a33"
                        x3="0.0000"
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                        id="a34"
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                        yFract="0.2500"
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                        id="a35"
                        x3="0.0000"
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                        id="a36"
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                        id="a37"
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                        y3="1.81773738"
                        yFract="0.1250"
                        z3="3.63547473"
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                        id="a38"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="5.45321215"
                        yFract="0.3750"
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                        id="a39"
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                        id="a40"
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                           zFract="0.05658781"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a5"
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                           xFract="0.12500018"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           xFract="0.12500018"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           x3="1.81774"
                           xFract="0.12500018"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           x3="1.81774"
                           xFract="0.12500018"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           x3="3.63547"
                           xFract="0.24999967"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           x3="3.63547"
                           xFract="0.24999967"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           x3="5.45321"
                           xFract="0.37499985"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.37499985"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a17"
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                           xFract="0.50000003"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           xFract="0.50000003"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
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                     <atom elementType="Cu"
                           id="a19"
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                           xFract="0.50000003"
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                           yFract="0.62500021"
                           z3="1.81774"
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                     <atom elementType="Cu"
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                           xFract="0.50000003"
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                           yFract="0.87499988"
                           z3="1.81774"
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                     <atom elementType="Cu"
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                           xFract="0.62500021"
                           y3="0.0000"
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                           z3="1.81774"
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                     <atom elementType="Cu"
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                           xFract="0.62500021"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
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                     <atom elementType="Cu"
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                           xFract="0.62500021"
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                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
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                           xFract="0.62500021"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
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                           xFract="0.7499997"
                           y3="1.81774"
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                           z3="1.81774"
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                           id="a26"
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                           xFract="0.7499997"
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                           yFract="0.37499985"
                           z3="1.81774"
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                     <atom elementType="Cu"
                           id="a27"
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                           xFract="0.7499997"
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                           xFract="0.7499997"
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                           z3="1.81774"
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                           xFract="0.87499988"
                           y3="0.0000"
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                     <atom elementType="Cu"
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                           xFract="0.87499988"
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                           z3="1.81774"
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                           xFract="0.87499988"
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                           xFract="0.0000"
                           y3="0.0000"
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                           xFract="0.0000"
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                           xFract="0.0000"
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                           xFract="0.0000"
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                           xFract="0.24999967"
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                           xFract="0.5000"
                           y3="12.72416168"
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                     <atom elementType="Cu"
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                           z3="1.8177374"
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                           z3="1.8177374"
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                           xFract="0.0000"
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                     <atom elementType="Cu"
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                           xFract="0.0000"
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                  <bond atomRefs2="a194 a338" order="S"/>
                  <bond atomRefs2="a194 a339" order="S"/>
                  <bond atomRefs2="a195 a341" order="S"/>
                  <bond atomRefs2="a195 a340" order="S"/>
                  <bond atomRefs2="a196 a342" order="S"/>
                  <bond atomRefs2="a196 a343" order="S"/>
                  <bond atomRefs2="a197 a345" order="S"/>
                  <bond atomRefs2="a197 a319" order="S"/>
                  <bond atomRefs2="a198 a347" order="S"/>
                  <bond atomRefs2="a198 a346" order="S"/>
                  <bond atomRefs2="a199 a348" order="S"/>
                  <bond atomRefs2="a199 a349" order="S"/>
                  <bond atomRefs2="a200 a351" order="S"/>
                  <bond atomRefs2="a200 a350" order="S"/>
                  <bond atomRefs2="a201 a353" order="S"/>
                  <bond atomRefs2="a201 a352" order="S"/>
                  <bond atomRefs2="a202 a407" order="S"/>
                  <bond atomRefs2="a202 a406" order="S"/>
                  <bond atomRefs2="a203 a356" order="S"/>
                  <bond atomRefs2="a203 a355" order="S"/>
                  <bond atomRefs2="a204 a357" order="S"/>
                  <bond atomRefs2="a204 a300" order="S"/>
                  <bond atomRefs2="a205 a359" order="S"/>
                  <bond atomRefs2="a205 a419" order="S"/>
                  <bond atomRefs2="a206 a360" order="S"/>
                  <bond atomRefs2="a206 a361" order="S"/>
                  <bond atomRefs2="a207 a363" order="S"/>
                  <bond atomRefs2="a207 a362" order="S"/>
                  <bond atomRefs2="a208 a364" order="S"/>
                  <bond atomRefs2="a208 a373" order="S"/>
                  <bond atomRefs2="a209 a366" order="S"/>
                  <bond atomRefs2="a209 a365" order="S"/>
                  <bond atomRefs2="a210 a367" order="S"/>
                  <bond atomRefs2="a210 a368" order="S"/>
                  <bond atomRefs2="a211 a369" order="S"/>
                  <bond atomRefs2="a211 a370" order="S"/>
                  <bond atomRefs2="a212 a376" order="S"/>
                  <bond atomRefs2="a212 a380" order="S"/>
                  <bond atomRefs2="a213 a377" order="S"/>
                  <bond atomRefs2="a213 a399" order="S"/>
                  <bond atomRefs2="a214 a378" order="S"/>
                  <bond atomRefs2="a214 a269" order="S"/>
                  <bond atomRefs2="a216 a384" order="S"/>
                  <bond atomRefs2="a216 a383" order="S"/>
                  <bond atomRefs2="a217 a386" order="S"/>
                  <bond atomRefs2="a217 a385" order="S"/>
                  <bond atomRefs2="a218 a414" order="S"/>
                  <bond atomRefs2="a218 a387" order="S"/>
                  <bond atomRefs2="a219 a389" order="S"/>
                  <bond atomRefs2="a219 a388" order="S"/>
                  <bond atomRefs2="a220 a390" order="S"/>
                  <bond atomRefs2="a221 a392" order="S"/>
                  <bond atomRefs2="a221 a391" order="S"/>
                  <bond atomRefs2="a222 a393" order="S"/>
                  <bond atomRefs2="a222 a394" order="S"/>
                  <bond atomRefs2="a223 a396" order="S"/>
                  <bond atomRefs2="a223 a395" order="S"/>
                  <bond atomRefs2="a224 a405" order="S"/>
                  <bond atomRefs2="a224 a397" order="S"/>
                  <bond atomRefs2="a225 a398" order="S"/>
                  <bond atomRefs2="a226 a401" order="S"/>
                  <bond atomRefs2="a226 a402" order="S"/>
                  <bond atomRefs2="a227 a403" order="S"/>
                  <bond atomRefs2="a227 a382" order="S"/>
                  <bond atomRefs2="a228 a409" order="S"/>
                  <bond atomRefs2="a228 a408" order="S"/>
                  <bond atomRefs2="a229 a410" order="S"/>
                  <bond atomRefs2="a229 a411" order="S"/>
                  <bond atomRefs2="a230 a416" order="S"/>
                  <bond atomRefs2="a230 a415" order="S"/>
                  <bond atomRefs2="a231 a417" order="S"/>
                  <bond atomRefs2="a231 a418" order="S"/>
                  <bond atomRefs2="a422 a209" order="S"/>
                  <bond atomRefs2="a422 a169" order="S"/>
                  <bond atomRefs2="a422 a223" order="S"/>
                  <bond atomRefs2="a423 a135" order="S"/>
                  <bond atomRefs2="a423 a146" order="S"/>
                  <bond atomRefs2="a423 a181" order="S"/>
                  <bond atomRefs2="a423 a207" order="S"/>
               </bondArray>
               <formula concise="H190Cu128O103K2">
                  <atomArray count="190 128 103 2" elementType="H Cu O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9860.022800000072</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
