<?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">2024-06-06T12:13:25.000</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">33.560398518</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="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="12.72416168"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.1250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
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                        xFract="0.3750"
                        y3="0.0000"
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                        id="a14"
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                        y3="3.63547476"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a15"
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                        xFract="0.3750"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a16"
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                        id="a17"
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                        xFract="0.5000"
                        y3="1.81773738"
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                        z3="0.0000"
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                        id="a18"
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                        y3="5.45321215"
                        yFract="0.3750"
                        z3="0.0000"
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                        id="a19"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a20"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a23"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a25"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a26"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a27"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a29"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a30"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a31"
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                        y3="7.27094953"
                        yFract="0.5000"
                        z3="0.0000"
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                        id="a32"
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                        y3="10.90642429"
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                        id="a33"
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773723"
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                        id="a34"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.63547476"
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                        z3="1.81773723"
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                        id="a36"
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                        id="a37"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="1.81773738"
                        yFract="0.1250"
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                        id="a38"
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                        id="a39"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="9.08868691"
                        yFract="0.6250"
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                        id="a40"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="12.72416168"
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                        id="a41"
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                        id="a42"
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                           y3="5.45321"
                           yFract="0.37499985"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="1.81774"
                           xFract="0.12500018"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.50000003"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.62500021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.62500021"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
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                           xFract="0.7499997"
                           y3="1.81774"
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                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.7499997"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
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                           xFract="0.7499997"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.7499997"
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                           yFract="0.87499988"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
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                           xFract="0.87499988"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.87499988"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.87499988"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.87499988"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
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                     <atom elementType="Cu"
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                           xFract="0.0000"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05416324"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.0000"
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                           yFract="0.50000003"
                           z3="1.81774"
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                     <atom elementType="Cu"
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                           xFract="0.0000"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05416324"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.12500018"
                           y3="1.81774"
                           yFract="0.12500018"
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                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.12500018"
                           y3="5.45321"
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                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.12500018"
                           y3="9.08869"
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                           z3="1.81774"
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                     <atom elementType="Cu"
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                           xFract="0.12500018"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
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                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.24999967"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
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                     <atom elementType="Cu"
                           id="a42"
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                           xFract="0.24999967"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05416324"/>
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                           xFract="0.24999967"
                           y3="7.27095"
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                           xFract="0.24999967"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
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                           xFract="0.37499985"
                           y3="1.81774"
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                           xFract="0.37499985"
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                           xFract="0.37499985"
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                           xFract="0.37499985"
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                           xFract="0.50000003"
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                           xFract="0.7499997"
                           y3="0.0000"
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                           xFract="0.7499997"
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                           xFract="0.99968649"
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                           z3="0.0000"
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</module>
