<?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">
         <dummy/>
         <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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-08T16:11:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">23.194182930310458</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">23.194182922468144</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="-1.43207937"
                        xFract="0.337978"
                        y3="-0.82887584"
                        yFract="0.337978"
                        z3="16.72095441"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="-2.13651337"
                        xFract="0.337978"
                        y3="-2.05510334"
                        yFract="0.837978"
                        z3="28.23150041"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="-2.84624387"
                        xFract="0.837978"
                        y3="-0.82887584"
                        yFract="0.337978"
                        z3="28.23150041"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="-3.55067787"
                        xFract="0.837978"
                        y3="-2.05510334"
                        yFract="0.837978"
                        z3="39.74204641"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="-2.06765468"
                        xFract="0.487977"
                        y3="-1.19674163"
                        yFract="0.487977"
                        z3="25.94665427"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="-2.77208868"
                        xFract="0.487977"
                        y3="-2.42296913"
                        yFract="0.987977"
                        z3="37.45720027"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="-3.48181918"
                        xFract="0.987977"
                        y3="-1.19674163"
                        yFract="0.487977"
                        z3="37.45720027"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="-4.18625318"
                        xFract="0.987977"
                        y3="-2.42296913"
                        yFract="0.987977"
                        z3="48.96774627"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="-0.58127212"
                        xFract="0.13718317"
                        y3="-0.33643555"
                        yFract="0.13718317"
                        z3="12.07749589"
                        zFract="0.24839345"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="-1.28570612"
                        xFract="0.13718317"
                        y3="-1.56266305"
                        yFract="0.63718317"
                        z3="23.58804189"
                        zFract="0.24839345"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="-1.99543662"
                        xFract="0.63718317"
                        y3="-0.33643555"
                        yFract="0.13718317"
                        z3="23.58804189"
                        zFract="0.24839345"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="-2.69987062"
                        xFract="0.63718317"
                        y3="-1.56266305"
                        yFract="0.63718317"
                        z3="35.09858789"
                        zFract="0.24839345"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="-1.21028066"
                        xFract="0.28563238"
                        y3="-0.70050056"
                        yFract="0.28563238"
                        z3="21.23636846"
                        zFract="0.34858869"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="-1.91471466"
                        xFract="0.28563238"
                        y3="-1.92672806"
                        yFract="0.78563238"
                        z3="32.74691446"
                        zFract="0.34858869"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="-2.62444516"
                        xFract="0.78563238"
                        y3="-0.70050056"
                        yFract="0.28563238"
                        z3="32.74691446"
                        zFract="0.34858869"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="-3.32887916"
                        xFract="0.78563238"
                        y3="-1.92672806"
                        yFract="0.78563238"
                        z3="44.25746046"
                        zFract="0.34858869"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="Pt16">
                  <atomArray count="16" elementType="Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">160.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Pt|05Jan2001</array>
                  <array dictRef="cc:atomType" size="1">Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">16</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1664">-9.7270 -8.4086 -7.3388 -7.3263 -7.1533 -7.1533 -7.1471 -6.9938 -6.9938 -6.9936 -6.6225 -6.6200 -6.6200 -6.2572 -6.2572 -6.2562 -6.1660 -6.1660 -6.1641 -5.4567 -5.4567 -5.4558 -4.5284 -4.5233 -4.5233 -4.4492 -4.4367 -4.4367 -4.3961 -4.3169 -4.3167 -4.2463 -4.2453 -4.2231 -4.1260 -4.1260 -4.1162 -3.7665 -3.7653 -3.6746 -3.6720 -3.3753 -3.3636 -3.3636 -3.3623 -3.0090 -3.0090 -3.0047 -2.8339 -2.8247 -2.8247 -2.4954 -2.4668 -2.1451 -2.1368 -1.8698 -1.8698 -1.8690 -1.6483 -1.6483 -1.6357 -1.4661 -1.4635 -1.1692 -1.1687 -1.1687 -1.1634 -1.1574 -1.1574 -1.1401 -1.0693 -1.0502 -1.0226 -1.0155 -1.0155 -0.8371 -0.8370 -0.8370 -0.5250 -0.5250 -0.5248 -0.5013 -0.5013 -0.5005 -0.0162 0.2347 0.2347 0.2510 1.5792 1.5826 1.5826 1.8455 1.8777 1.8777 2.0877 2.0981 2.0981 4.1559 4.3592 4.7044 4.7074 4.7258 4.8667 4.8680 -9.5589 -8.2433 -7.1759 -7.1681 -7.1563 -7.0393 -7.0334 -6.9363 -6.8724 -6.8716 -6.5431 -6.5382 -6.5364 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               <module cmlx:templateRef="forces" id="forces">
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                          dictRef="cc:force"
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