<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-11T16:58:09.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.302299976730204</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">26.967300415</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">63.74</scalar>
               </crystal>
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                        yFract="0.64161003"
                        z3="0.88641516"
                        zFract="0.03287"/>
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                        xFract="0.71073002"
                        y3="1.27940105"
                        yFract="0.19536"
                        z3="1.15689719"
                        zFract="0.0429"/>
                  <atom elementType="Hf"
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                        x3="2.18093679"
                        xFract="0.27965999"
                        y3="0.5959536"
                        yFract="0.0910"
                        z3="1.3176223"
                        zFract="0.04886"/>
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                        y3="4.22242951"
                        yFract="0.64475"
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                        zFract="0.05889"/>
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                        xFract="0.93550003"
                        y3="1.76985115"
                        yFract="0.27024999"
                        z3="4.05075793"
                        zFract="0.15020999"/>
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                        id="a6"
                        x3="5.42663261"
                        xFract="0.40977001"
                        y3="5.39626157"
                        yFract="0.82398999"
                        z3="4.32124022"
                        zFract="0.16024"/>
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                        id="a7"
                        x3="8.92834689"
                        xFract="0.97869998"
                        y3="4.7128798"
                        yFract="0.71964002"
                        z3="4.48196533"
                        zFract="0.1662"/>
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                        id="a8"
                        x3="3.93947433"
                        xFract="0.45297"
                        y3="1.79034947"
                        yFract="0.27338001"
                        z3="4.75244735"
                        zFract="0.17623"/>
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                        id="a9"
                        x3="7.17617522"
                        xFract="0.63293312"
                        y3="5.89046899"
                        yFract="0.89945371"
                        z3="7.23963203"
                        zFract="0.26845965"/>
                  <atom elementType="Hf"
                        id="a10"
                        x3="2.19112866"
                        xFract="0.10726172"
                        y3="2.9748939"
                        yFract="0.45425574"
                        z3="7.45684635"
                        zFract="0.27651438"/>
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                        yFract="0.34861497"
                        z3="7.64945949"
                        zFract="0.28365685"/>
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                        x3="3.95109015"
                        xFract="0.15314592"
                        y3="5.91526531"
                        yFract="0.90324002"
                        z3="7.94118824"
                        zFract="0.29447472"/>
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                        id="a13"
                        x3="3.98676619"
                        xFract="0.33669701"
                        y3="3.47675252"
                        yFract="0.53088777"
                        z3="10.37464596"
                        zFract="0.38471207"/>
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                        id="a14"
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                        y3="0.55203051"
                        yFract="0.0842931"
                        z3="10.66152599"
                        zFract="0.39535014"/>
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                        y3="6.34488001"
                        yFract="0.96884066"
                        z3="10.90672348"
                        zFract="0.40444254"/>
                  <atom elementType="Hf"
                        id="a16"
                        x3="7.49391837"
                        xFract="0.85922409"
                        y3="3.43915164"
                        yFract="0.52514625"
                        z3="11.00150329"
                        zFract="0.40795716"/>
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                        x3="8.47334287"
                        xFract="0.95938998"
                        y3="4.05458016"
                        yFract="0.61912"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a18"
                        x3="5.6638974"
                        xFract="0.59934998"
                        y3="3.28396631"
                        yFract="0.50145"
                        z3="0.37889057"
                        zFract="0.01405"/>
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                        id="a19"
                        x3="3.41552803"
                        xFract="0.0370"
                        y3="6.41828951"
                        yFract="0.98005003"
                        z3="0.56118952"
                        zFract="0.02081"/>
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                        id="a20"
                        x3="3.48446742"
                        xFract="0.35749999"
                        y3="2.17385531"
                        yFract="0.33193999"
                        z3="1.07114117"
                        zFract="0.03972"/>
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                        id="a21"
                        x3="7.3535103"
                        xFract="0.6329"
                        y3="6.25043977"
                        yFract="0.95441997"
                        z3="1.40337831"
                        zFract="0.05204"/>
                  <atom elementType="O"
                        id="a22"
                        x3="7.42245013"
                        xFract="0.95340002"
                        y3="2.00600602"
                        yFract="0.30631"
                        z3="1.91332996"
                        zFract="0.07095"/>
                  <atom elementType="O"
                        id="a23"
                        x3="5.17408052"
                        xFract="0.39105001"
                        y3="5.14032916"
                        yFract="0.78491002"
                        z3="2.09562892"
                        zFract="0.07771"/>
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                        id="a24"
                        x3="2.36463498"
                        xFract="0.03101"
                        y3="4.36971531"
                        yFract="0.66724002"
                        z3="2.47451949"
                        zFract="0.09176"/>
                  <atom elementType="O"
                        id="a25"
                        x3="5.24303416"
                        xFract="0.65842998"
                        y3="1.62256554"
                        yFract="0.24776"
                        z3="3.16434303"
                        zFract="0.11734"/>
                  <atom elementType="O"
                        id="a26"
                        x3="2.43358883"
                        xFract="0.29839"
                        y3="0.85195169"
                        yFract="0.13009"
                        z3="3.54323387"
                        zFract="0.13139001"/>
                  <atom elementType="O"
                        id="a27"
                        x3="6.93261909"
                        xFract="0.73604"
                        y3="3.98627484"
                        yFract="0.60869002"
                        z3="3.72553282"
                        zFract="0.13815001"/>
                  <atom elementType="O"
                        id="a28"
                        x3="3.48447778"
                        xFract="0.05654"
                        y3="6.29078138"
                        yFract="0.96057999"
                        z3="4.2354842"
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                        zFract="0.16937999"/>
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                        y3="6.12286647"
                        yFract="0.93493998"
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                        zFract="0.18829"/>
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                        y3="2.708249"
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                        z3="5.25997195"
                        zFract="0.19505"/>
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                        yFract="0.87776723"
                        z3="6.34143377"
                        zFract="0.23515271"/>
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                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
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                  <bond atomRefs2="a3 a20" order="S"/>
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                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
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                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
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                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
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                  <bond atomRefs2="a47 a51" order="S"/>
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                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
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                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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                  <scalar dataType="xsd:double">380.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
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                  <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="4">PAW_PBE Hf_pv 06Sep2000|PAW_PBE O 08Apr2002|PAW_PBE In_d 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Hf O In H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">178.49 16.00114 .82 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 6.00 13.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">16 34 1 3</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="10">1 2 3 4 5 6 7 8 9 10</array>
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                  <bond atomRefs2="a10 a34" order="S"/>
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                  <bond atomRefs2="a11 a38" order="S"/>
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                  <bond atomRefs2="a13 a47" order="S"/>
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               <property dictRef="cml:molmass">
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         </module>
      </module>
   </module>
</module>
