<?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 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-12T09:37:11.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.926799297275073</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.093799591</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>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:lexch">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-960.19613661</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-959.86337852</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-960.02975756</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.1465</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.926799</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.926799136391198</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.0938</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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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="-1.2439"
                        xFract="0.0000"
                        y3="2.15449784"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-2.4878"
                        xFract="0.0000"
                        y3="4.30899567"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-3.7317"
                        xFract="0.0000"
                        y3="6.4634935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="9.951199"
                        xFract="1.0000"
                        y3="8.61799133"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="8.707299"
                        xFract="1.0000"
                        y3="10.77248917"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="2.48779983"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
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                        id="a8"
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                        z3="0.0000"
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                        x3="-0.00000017"
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                        y3="4.30899567"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="-1.24390017"
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                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="-2.48780016"
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                        y3="8.61799133"
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                        id="a12"
                        x3="-3.73170016"
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                        y3="10.77248917"
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                        z3="0.0000"
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                        x3="4.97559967"
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                        x3="2.48779966"
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                        id="a25"
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                        xFract="0.66666667"
                        y3="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a26"
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                        id="a27"
                        x3="7.46339933"
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                        y3="4.30899567"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a28"
                        x3="6.21949934"
                        xFract="0.66666667"
                        y3="6.4634935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a29"
                        x3="4.97559934"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a30"
                        x3="3.73169933"
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                        y3="10.77248917"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a31"
                        x3="12.43899916"
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                        y3="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
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                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a37"
                        x3="-0.00001252"
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                        id="a38"
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                        id="a40"
                        x3="-3.73171251"
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                        x3="-6.21951251"
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         </module>
      </module>
   </module>
</module>
