<?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">2022-10-03T11:35:24.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.951087999</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>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="1.243886"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="1.243886"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        xFract="0.5000"
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                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.83333333"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.2500"
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                        yFract="0.5000"
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                        zFract="0.0621943"/>
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                        id="a21"
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                        xFract="0.66666667"
                        y3="4.975544"
                        yFract="0.5000"
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                        yFract="0.7500"
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                        zFract="0.0621943"/>
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                        xFract="0.66666667"
                        y3="7.463316"
                        yFract="0.7500"
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                        id="a25"
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                        xFract="0.16666667"
                        y3="1.243886"
                        yFract="0.1250"
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                        zFract="0.1243886"/>
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                        id="a26"
                        x3="5.27736135"
                        xFract="0.5000"
                        y3="1.243886"
                        yFract="0.1250"
                        z3="2.487772"
                        zFract="0.1243886"/>
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                        id="a27"
                        x3="8.79560222"
                        xFract="0.83333333"
                        y3="1.243886"
                        yFract="0.1250"
                        z3="2.487772"
                        zFract="0.1243886"/>
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                        id="a28"
                        x3="1.75912049"
                        xFract="0.16666667"
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                        yFract="0.3750"
                        z3="2.487772"
                        zFract="0.1243886"/>
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                        id="a29"
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                        zFract="0.1243886"/>
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                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a62 a71" order="S"/>
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                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
               </bondArray>
               <formula concise="C2H2Ni72">
                  <atomArray count="2 2 72" elementType="C H Ni"/>
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                  <scalar units="unit:dalton">4249.946200000005</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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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:nelect">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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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>
               </parameter>
               <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">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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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">-394.35042314</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-394.29394324</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-394.32218319</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8967</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3091861E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.554722706</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.951087999</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="Ni"
                        id="a1"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <bond atomRefs2="a75 a76" order="S"/>
               </bondArray>
               <formula concise="C2H2Ni72">
                  <atomArray count="2 2 72" elementType="C H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4249.946200000005</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
