<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-15T23:50:59.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.223311999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
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                  <bond atomRefs2="a88 a89" order="S"/>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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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">-525.41492147</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-525.32538624</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-525.37015386</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8442</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8297335E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.904120033</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.223311999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="1.98402"
                        xFract="0.16666667"
                        y3="1.40291"
                        yFract="0.12499964"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="5.95206"
                        xFract="0.5000"
                        y3="1.40291"
                        yFract="0.12499964"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="9.9201"
                        xFract="0.83333333"
                        y3="1.40291"
                        yFract="0.12499964"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="1.98402"
                        xFract="0.16666667"
                        y3="4.20874"
                        yFract="0.37499982"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="5.95206"
                        xFract="0.5000"
                        y3="4.20874"
                        yFract="0.37499982"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="9.9201"
                        xFract="0.83333333"
                        y3="4.20874"
                        yFract="0.37499982"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="1.98402"
                        xFract="0.16666667"
                        y3="7.01457"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="5.95206"
                        xFract="0.5000"
                        y3="7.01457"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="9.9201"
                        xFract="0.83333333"
                        y3="7.01457"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="1.98402"
                        xFract="0.16666667"
                        y3="9.8204"
                        yFract="0.87500018"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="5.95206"
                        xFract="0.5000"
                        y3="9.8204"
                        yFract="0.87500018"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="9.9201"
                        xFract="0.83333333"
                        y3="9.8204"
                        yFract="0.87500018"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        id="a14"
                        x3="3.96804"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        id="a15"
                        x3="7.93608"
                        xFract="0.66666666"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.80583"
                        yFract="0.25000018"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        x3="3.96804"
                        xFract="0.33333333"
                        y3="2.80583"
                        yFract="0.25000018"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        x3="7.93608"
                        xFract="0.66666666"
                        y3="2.80583"
                        yFract="0.25000018"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        x3="0.0000"
                        xFract="0.0000"
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                        yFract="0.50000036"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        x3="3.96804"
                        xFract="0.33333333"
                        y3="5.61166"
                        yFract="0.50000036"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        id="a21"
                        x3="7.93608"
                        xFract="0.66666666"
                        y3="5.61166"
                        yFract="0.50000036"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.41748"
                        yFract="0.74999964"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        id="a23"
                        x3="3.96804"
                        xFract="0.33333333"
                        y3="8.41748"
                        yFract="0.74999964"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        id="a24"
                        x3="7.93608"
                        xFract="0.66666666"
                        y3="8.41748"
                        yFract="0.74999964"
                        z3="1.40291"
                        zFract="0.0701455"/>
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                        id="a25"
                        x3="1.98402"
                        xFract="0.16666667"
                        y3="1.40291"
                        yFract="0.12499964"
                        z3="2.80583"
                        zFract="0.1402915"/>
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                        id="a26"
                        x3="5.95206"
                        xFract="0.5000"
                        y3="1.40291"
                        yFract="0.12499964"
                        z3="2.80583"
                        zFract="0.1402915"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="9.9201"
                        xFract="0.83333333"
                        y3="1.40291"
                        yFract="0.12499964"
                        z3="2.80583"
                        zFract="0.1402915"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="1.98402"
                        xFract="0.16666667"
                        y3="4.20874"
                        yFract="0.37499982"
                        z3="2.80583"
                        zFract="0.1402915"/>
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                        id="a29"
                        x3="5.95206"
                        xFract="0.5000"
                        y3="4.20874"
                        yFract="0.37499982"
                        z3="2.80583"
                        zFract="0.1402915"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="9.9201"
                        xFract="0.83333333"
                        y3="4.20874"
                        yFract="0.37499982"
                        z3="2.80583"
                        zFract="0.1402915"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="1.98402"
                        xFract="0.16666667"
                        y3="7.01457"
                        yFract="0.6250"
                        z3="2.80583"
                        zFract="0.1402915"/>
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                        id="a32"
                        x3="5.95206"
                        xFract="0.5000"
                        y3="7.01457"
                        yFract="0.6250"
                        z3="2.80583"
                        zFract="0.1402915"/>
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                        id="a33"
                        x3="9.9201"
                        xFract="0.83333333"
                        y3="7.01457"
                        yFract="0.6250"
                        z3="2.80583"
                        zFract="0.1402915"/>
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                        id="a34"
                        x3="1.98402"
                        xFract="0.16666667"
                        y3="9.8204"
                        yFract="0.87500018"
                        z3="2.80583"
                        zFract="0.1402915"/>
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                        id="a35"
                        x3="5.95206"
                        xFract="0.5000"
                        y3="9.8204"
                        yFract="0.87500018"
                        z3="2.80583"
                        zFract="0.1402915"/>
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                        id="a36"
                        x3="9.9201"
                        xFract="0.83333333"
                        y3="9.8204"
                        yFract="0.87500018"
                        z3="2.80583"
                        zFract="0.1402915"/>
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                        id="a37"
                        x3="-0.00712"
                        xFract="-0.00059811"
                        y3="-0.01257"
                        yFract="-0.00111999"
                        z3="4.1584"
                        zFract="0.20792"/>
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                        x3="3.97294"
                        xFract="0.33374495"
                        y3="-0.00202"
                        yFract="-0.00017998"
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                        zFract="0.20856"/>
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                        id="a39"
                        x3="7.94473"
                        xFract="0.6673933"
                        y3="-0.01161"
                        yFract="-0.00103445"
                        z3="4.16596"
                        zFract="0.208298"/>
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                        id="a40"
                        x3="11.89036"
                        xFract="0.99884409"
                        y3="2.78717"
                        yFract="0.24833757"
                        z3="4.17007"
                        zFract="0.2085035"/>
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                        id="a41"
                        x3="3.97716"
                        xFract="0.33409945"
                        y3="2.79908"
                        yFract="0.24939875"
                        z3="4.27287"
                        zFract="0.2136435"/>
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                        x3="7.94053"
                        xFract="0.66704048"
                        y3="2.79703"
                        yFract="0.2492161"
                        z3="4.16596"
                        zFract="0.208298"/>
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                        x3="11.89697"
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                        yFract="0.50039596"
                        z3="4.16657"
                        zFract="0.2083285"/>
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                        yFract="0.49981592"
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                        zFract="0.2135075"/>
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                        x3="7.94547"
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                        y3="5.6136"
                        yFract="0.50017321"
                        z3="4.16516"
                        zFract="0.208258"/>
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                        x3="-0.00715"
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                        y3="4.19808"
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                        z3="5.65587"
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                        x3="9.92807"
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                        zFract="0.2835435"/>
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                        y3="-0.01301"
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                        yFract="0.2498692"
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                        id="a66"
                        x3="7.9527"
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                        yFract="0.24896038"
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                        zFract="0.3438055"/>
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                        id="a67"
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                        id="a68"
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                        x3="7.96201"
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         </module>
      </module>
   </module>
</module>
