<?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">2025-05-09T13:23:41.000</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="-0.58159902"
                        xFract="0.13726032"
                        y3="-0.33662476"
                        yFract="0.13726032"
                        z3="12.08036196"
                        zFract="0.24836387"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="-1.28603302"
                        xFract="0.13726032"
                        y3="-1.56285226"
                        yFract="0.63726032"
                        z3="23.59090796"
                        zFract="0.24836387"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="-1.99576352"
                        xFract="0.63726032"
                        y3="-0.33662476"
                        yFract="0.13726032"
                        z3="23.59090796"
                        zFract="0.24836387"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="-2.70019752"
                        xFract="0.63726032"
                        y3="-1.56285226"
                        yFract="0.63726032"
                        z3="35.10145396"
                        zFract="0.24836387"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="-1.21017389"
                        xFract="0.28560718"
                        y3="-0.70043876"
                        yFract="0.28560718"
                        z3="21.2314359"
                        zFract="0.34842605"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="-1.91460789"
                        xFract="0.28560718"
                        y3="-1.92666626"
                        yFract="0.78560718"
                        z3="32.7419819"
                        zFract="0.34842605"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="-2.62433839"
                        xFract="0.78560718"
                        y3="-0.70043876"
                        yFract="0.28560718"
                        z3="32.7419819"
                        zFract="0.34842605"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="-3.32877239"
                        xFract="0.78560718"
                        y3="-1.92666626"
                        yFract="0.78560718"
                        z3="44.2525279"
                        zFract="0.34842605"/>
               </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">-16.9834 -15.6662 -14.5990 -14.5861 -14.4112 -14.4112 -14.4052 -14.2509 -14.2509 -14.2505 -13.8814 -13.8786 -13.8786 -13.5169 -13.5169 -13.5158 -13.4264 -13.4264 -13.4242 -12.7171 -12.7171 -12.7158 -11.7884 -11.7818 -11.7818 -11.7042 -11.6919 -11.6919 -11.6512 -11.5739 -11.5735 -11.5050 -11.5042 -11.4764 -11.3862 -11.3862 -11.3766 -11.0257 -11.0248 -10.9343 -10.9314 -10.6230 -10.6180 -10.6180 -10.6153 -10.2702 -10.2702 -10.2655 -10.0889 -10.0783 -10.0783 -9.7512 -9.7232 -9.4057 -9.3950 -9.1281 -9.1281 -9.1275 -8.8992 -8.8992 -8.8852 -8.7256 -8.7224 -8.4224 -8.4224 -8.4215 -8.4197 -8.4188 -8.4101 -8.4101 -8.3263 -8.3067 -8.2793 -8.2724 -8.2724 -8.0945 -8.0940 -8.0940 -7.7835 -7.7835 -7.7832 -7.7597 -7.7597 -7.7590 -7.3274 -7.0220 -7.0220 -7.0043 -5.6849 -5.6815 -5.6815 -5.4062 -5.3748 -5.3748 -5.1726 -5.1605 -5.1605 -3.8780 -3.7475 -2.5465 -2.5465 -2.5292 -2.4268 -2.3798 -16.8153 -15.5009 -14.4346 -14.4294 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