<?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">2022-09-15T21:42:20.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.468191841</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.755124</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>
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                        y3="1.4693905"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="10.39015983"
                        xFract="0.83333333"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.16666667"
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                        xFract="0.5000"
                        y3="4.4081715"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
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                        xFract="0.83333333"
                        y3="4.4081715"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
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                        xFract="0.16666667"
                        y3="7.3469525"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="7.3469525"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="10.39015983"
                        xFract="0.83333333"
                        y3="7.3469525"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="2.07803202"
                        xFract="0.16666667"
                        y3="10.2857335"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
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                        xFract="0.5000"
                        y3="10.2857335"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
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                        xFract="0.83333333"
                        y3="10.2857335"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="0.0000"
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                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a14"
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                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a17"
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                        xFract="0.33333333"
                        y3="2.938781"
                        yFract="0.2500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a18"
                        x3="8.31212794"
                        xFract="0.66666667"
                        y3="2.938781"
                        yFract="0.2500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.877562"
                        yFract="0.5000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a20"
                        x3="4.15606391"
                        xFract="0.33333333"
                        y3="5.877562"
                        yFract="0.5000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="8.31212794"
                        xFract="0.66666667"
                        y3="5.877562"
                        yFract="0.5000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a22"
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                        xFract="0.0000"
                        y3="8.816343"
                        yFract="0.7500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a23"
                        x3="4.15606391"
                        xFract="0.33333333"
                        y3="8.816343"
                        yFract="0.7500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a24"
                        x3="8.31212794"
                        xFract="0.66666667"
                        y3="8.816343"
                        yFract="0.7500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a25"
                        x3="2.07803202"
                        xFract="0.16666667"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a26"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a27"
                        x3="10.39015983"
                        xFract="0.83333333"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a28"
                        x3="2.07803202"
                        xFract="0.16666667"
                        y3="4.4081715"
                        yFract="0.3750"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a29"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="4.4081715"
                        yFract="0.3750"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a30"
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                        xFract="0.5000"
                        y3="7.3469525"
                        yFract="0.6250"
                        z3="2.938781"
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                        xFract="0.83333333"
                        y3="7.3469525"
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                        y3="10.2857335"
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                        yFract="0.99993012"
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                        zFract="0.21779148"/>
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                        id="a39"
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                        xFract="0.6671284"
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                  <bond atomRefs2="a84 a85" order="S"/>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
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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:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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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">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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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">-306.38258204</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-306.37197738</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-306.37727971</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3630</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5923485E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.468191841</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.755124</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="Au"
                        id="a1"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="1.46939"
                        yFract="0.12499996"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="1.46939"
                        yFract="0.12499996"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="1.46939"
                        yFract="0.12499996"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="4.40817"
                        yFract="0.37499987"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="4.40817"
                        yFract="0.37499987"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="4.40817"
                        yFract="0.37499987"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="7.34695"
                        yFract="0.62499979"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a8"
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         </module>
      </module>
   </module>
</module>
