<?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">2024-08-02T13:02:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.695250226578766</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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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                  <scalar dataType="xsd:integer">2</scalar>
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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">-868.23409608</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-868.16240219</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-868.19824914</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">3.2369</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8151824E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.695250227</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.695250226578766</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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>
                  <atom elementType="Co"
                        id="a1"
                        x3="2.60033"
                        xFract="0.41579752"
                        y3="3.91881"
                        yFract="0.38691366"
                        z3="10.0668"
                        zFract="0.402672"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.25285"
                        xFract="0.4203528"
                        y3="8.07704"
                        yFract="0.79746583"
                        z3="11.23964"
                        zFract="0.4495856"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-3.47822"
                        xFract="0.16109462"
                        y3="9.28771"
                        yFract="0.91699823"
                        z3="11.23703"
                        zFract="0.4494812"/>
                  <atom elementType="H"
                        id="a4"
                        x3="2.35704"
                        xFract="0.66070823"
                        y3="9.3013"
                        yFract="0.91834"
                        z3="11.24416"
                        zFract="0.4497664"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.63154"
                        xFract="0.2544429"
                        y3="6.24805"
                        yFract="0.61688519"
                        z3="11.17401"
                        zFract="0.4469604"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.61481"
                        xFract="0.33608931"
                        y3="4.01115"
                        yFract="0.39603061"
                        z3="11.21727"
                        zFract="0.4486908"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.29237"
                        xFract="0.5361582"
                        y3="5.15828"
                        yFract="0.50928955"
                        z3="10.92886"
                        zFract="0.4371544"/>
                  <atom elementType="H"
                        id="a8"
                        x3="4.35857"
                        xFract="0.44826178"
                        y3="1.53107"
                        yFract="0.15116627"
                        z3="11.2138"
                        zFract="0.448552"/>
                  <atom elementType="H"
                        id="a9"
                        x3="8.53352"
                        xFract="0.98309467"
                        y3="5.13383"
                        yFract="0.50687554"
                        z3="11.05603"
                        zFract="0.4422412"/>
                  <atom elementType="H"
                        id="a10"
                        x3="5.25909"
                        xFract="0.76042345"
                        y3="6.29471"
                        yFract="0.62149205"
                        z3="11.24001"
                        zFract="0.4496004"/>
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                        id="a11"
                        x3="4.37139"
                        xFract="0.82415368"
                        y3="9.12322"
                        yFract="0.90075773"
                        z3="11.23594"
                        zFract="0.4494376"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.47161"
                        xFract="0.32382643"
                        y3="9.10858"
                        yFract="0.89931229"
                        z3="11.24903"
                        zFract="0.4499612"/>
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                        id="a13"
                        x3="1.44192"
                        xFract="0.44350357"
                        y3="6.48647"
                        yFract="0.64042498"
                        z3="11.22758"
                        zFract="0.4491032"/>
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                        id="a14"
                        x3="7.28265"
                        xFract="0.9469255"
                        y3="6.56773"
                        yFract="0.64844798"
                        z3="11.25088"
                        zFract="0.4500352"/>
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                        id="a15"
                        x3="3.22932"
                        xFract="0.43971904"
                        y3="3.31394"
                        yFract="0.32719337"
                        z3="11.27277"
                        zFract="0.4509108"/>
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                        x3="0.07923"
                        xFract="0.12572886"
                        y3="2.40963"
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                        z3="11.14587"
                        zFract="0.4458348"/>
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                        x3="6.25999"
                        xFract="0.54646284"
                        y3="0.22695"
                        yFract="0.02240733"
                        z3="10.97778"
                        zFract="0.4391112"/>
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                        x3="-0.46876"
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                        y3="4.26397"
                        yFract="0.42099214"
                        z3="11.11064"
                        zFract="0.4444256"/>
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                        x3="6.12973"
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                        yFract="0.80412336"
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                        zFract="0.4490688"/>
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                        id="a20"
                        x3="-2.55311"
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                        yFract="0.02780997"
                        z3="10.91474"
                        zFract="0.4365896"/>
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                        yFract="0.12201848"
                        z3="11.17922"
                        zFract="0.4471688"/>
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                        id="a23"
                        x3="8.47234"
                        xFract="0.78264329"
                        y3="1.1793"
                        yFract="0.11643516"
                        z3="11.20183"
                        zFract="0.4480732"/>
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                        id="a24"
                        x3="9.04832"
                        xFract="0.92575727"
                        y3="3.0807"
                        yFract="0.30416501"
                        z3="11.14025"
                        zFract="0.44561"/>
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                        id="a25"
                        x3="6.24003"
                        xFract="0.65415417"
                        y3="2.4430"
                        yFract="0.24120334"
                        z3="11.17493"
                        zFract="0.4469972"/>
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                        id="a26"
                        x3="3.23451"
                        xFract="0.64483416"
                        y3="7.45992"
                        yFract="0.73653607"
                        z3="11.23385"
                        zFract="0.449354"/>
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                        id="a27"
                        x3="5.63726"
                        xFract="0.69638755"
                        y3="4.34254"
                        yFract="0.42874955"
                        z3="11.21807"
                        zFract="0.4487228"/>
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                        id="a28"
                        x3="4.63057"
                        xFract="0.55850384"
                        y3="3.2931"
                        yFract="0.32513578"
                        z3="8.45908"
                        zFract="0.3383632"/>
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                        id="a29"
                        x3="-0.32752"
                        xFract="0.41829471"
                        y3="9.04058"
                        yFract="0.89259848"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a30"
                        x3="-0.98628"
                        xFract="0.17652584"
                        y3="5.28413"
                        yFract="0.52171502"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a31"
                        x3="1.93753"
                        xFract="0.17652522"
                        y3="0.21993"
                        yFract="0.02171422"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
                        x3="-1.32316"
                        xFract="0.04741031"
                        y3="3.25216"
                        yFract="0.32109368"
                        z3="5.10461"
                        zFract="0.2041844"/>
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                        x3="9.77644"
                        xFract="0.84678963"
                        y3="0.21993"
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                        zFract="0.2041844"/>
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                        x3="-4.30125"
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                        y3="8.25875"
                        yFract="0.8154065"
                        z3="8.4292"
                        zFract="0.337168"/>
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                        id="a35"
                        x3="-1.32316"
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                        y3="7.31609"
                        yFract="0.72233538"
                        z3="5.10461"
                        zFract="0.2041844"/>
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                        x3="-4.24698"
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                        yFract="0.82109448"
                        z3="5.10461"
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                        zFract="0.334912"/>
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                        x3="-1.41703"
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                        y3="7.36161"
                        yFract="0.72682968"
                        z3="8.40757"
                        zFract="0.3363028"/>
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                        x3="-0.96192"
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                        y3="5.30531"
                        yFract="0.52380618"
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                        zFract="0.2694868"/>
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                        id="a40"
                        x3="1.0050"
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                        y3="5.28413"
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                        x3="-3.26092"
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                        x3="-3.26966"
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                        zFract="0.4067308"/>
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                        x3="1.95251"
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                        y3="0.19252"
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                        id="a65"
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   </module>
</module>
