<?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 Jan 05 2022 20:32:27) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">Shaheen</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-05-27T19:30:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.38409996</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.384099960175826</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.493099213</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">120.0</scalar>
               </crystal>
               <atomArray>
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                        y3="2.99760157"
                        yFract="0.33333001"
                        z3="2.1197512"
                        zFract="0.08315"/>
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                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.23924747"
                        zFract="0.16629"/>
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                        id="a3"
                        x3="2.59597323"
                        xFract="0.33333001"
                        y3="1.49884561"
                        yFract="0.16666999"
                        z3="6.35899867"
                        zFract="0.24944"/>
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                        id="a4"
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                        y3="2.99760157"
                        yFract="0.33333001"
                        z3="8.47849494"
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                        y3="0.0000"
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                        z3="10.59824614"
                        zFract="0.41573"/>
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                        id="a6"
                        x3="2.59607675"
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                        y3="2.99760157"
                        yFract="0.33333001"
                        z3="2.1197512"
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                        id="a7"
                        x3="2.59602499"
                        xFract="0.2500"
                        y3="0.0000"
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                        z3="4.23924747"
                        zFract="0.16629"/>
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                        id="a8"
                        x3="-0.00005187"
                        xFract="0.08333"
                        y3="1.49884561"
                        yFract="0.16666999"
                        z3="6.35899867"
                        zFract="0.24944"/>
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                        id="a9"
                        x3="2.59607675"
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                        y3="2.99760157"
                        yFract="0.33333001"
                        z3="8.47849494"
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                        id="a10"
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                        xFract="0.2500"
                        y3="0.0000"
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                        z3="10.59824614"
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                        id="a11"
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                        y3="0.74937789"
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                        z3="2.1197512"
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                        id="a12"
                        x3="-1.2980125"
                        xFract="0.0000"
                        y3="2.24822359"
                        yFract="0.2500"
                        z3="4.23924747"
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                        id="a13"
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                        y3="3.7470692"
                        yFract="0.41666999"
                        z3="6.35899867"
                        zFract="0.24944"/>
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                        id="a14"
                        x3="1.29806431"
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                        y3="0.74937789"
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                        z3="8.47849494"
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                        id="a15"
                        x3="-1.2980125"
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                        id="a16"
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                        z3="2.1197512"
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                        id="a17"
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                        xFract="0.2500"
                        y3="2.24822359"
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                        z3="4.23924747"
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                        id="a18"
                        x3="-1.29806436"
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                        y3="3.7470692"
                        yFract="0.41666999"
                        z3="6.35899867"
                        zFract="0.24944"/>
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                        id="a19"
                        x3="3.8940893"
                        xFract="0.41666999"
                        y3="0.74937789"
                        yFract="0.08333"
                        z3="8.47849494"
                        zFract="0.33258"/>
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                        id="a20"
                        x3="1.2980125"
                        xFract="0.2500"
                        y3="2.24822359"
                        yFract="0.2500"
                        z3="10.59824614"
                        zFract="0.41573"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.19210206"
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                        y3="2.99760157"
                        yFract="0.33333001"
                        z3="2.1197512"
                        zFract="0.08315"/>
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                        id="a22"
                        x3="5.19204998"
                        xFract="0.5000"
                        y3="0.0000"
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                        z3="4.23924747"
                        zFract="0.16629"/>
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                        id="a23"
                        x3="7.78802289"
                        xFract="0.83332998"
                        y3="1.49884561"
                        yFract="0.16666999"
                        z3="6.35899867"
                        zFract="0.24944"/>
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                        id="a24"
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                        y3="2.99760157"
                        yFract="0.33333001"
                        z3="8.47849494"
                        zFract="0.33258"/>
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                        id="a25"
                        x3="5.19204998"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.59824614"
                        zFract="0.41573"/>
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                        id="a26"
                        x3="7.78812705"
                        xFract="0.91667002"
                        y3="2.99760157"
                        yFract="0.33333001"
                        z3="2.1197512"
                        zFract="0.08315"/>
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                        id="a27"
                        x3="7.78807497"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.23924747"
                        zFract="0.16629"/>
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                        id="a28"
                        x3="5.1919979"
                        xFract="0.58332998"
                        y3="1.49884561"
                        yFract="0.16666999"
                        z3="6.35899867"
                        zFract="0.24944"/>
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                        id="a29"
                        x3="7.78812705"
                        xFract="0.91667002"
                        y3="2.99760157"
                        yFract="0.33333001"
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                        id="a30"
                        x3="7.78807497"
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                        id="a31"
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                        z3="2.1197512"
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                        id="a32"
                        x3="3.89403749"
                        xFract="0.5000"
                        y3="2.24822359"
                        yFract="0.2500"
                        z3="4.23924747"
                        zFract="0.16629"/>
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                        id="a33"
                        x3="6.4900104"
                        xFract="0.83332998"
                        y3="3.7470692"
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                        id="a35"
                        x3="3.89403749"
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                        y3="2.24822359"
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                        id="a36"
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                        id="a37"
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                        y3="2.24822359"
                        yFract="0.2500"
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                        id="a38"
                        x3="3.89398541"
                        xFract="0.58332998"
                        y3="3.7470692"
                        yFract="0.41666999"
                        z3="6.35899867"
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                        id="a39"
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                        id="a40"
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                        id="a41"
                        x3="-2.59597307"
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                        id="a44"
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               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">80 2 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 3 4</array>
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               </formula>
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
