<?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">2025-04-15T19:39:32.000</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">7.3786001206263405</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">27.086000443</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">63.77</scalar>
               </crystal>
               <atomArray>
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                        yFract="0.30160999"
                        z3="0.89546317"
                        zFract="0.03306"/>
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                        id="a2"
                        x3="7.31076545"
                        xFract="0.66315001"
                        y3="5.66730801"
                        yFract="0.85627002"
                        z3="1.1736364"
                        zFract="0.04333"/>
                  <atom elementType="Zr"
                        id="a3"
                        x3="4.02049204"
                        xFract="0.2299"
                        y3="4.9802311"
                        yFract="0.75246"
                        z3="1.31881736"
                        zFract="0.04869"/>
                  <atom elementType="Zr"
                        id="a4"
                        x3="5.79617031"
                        xFract="0.70372999"
                        y3="2.03277042"
                        yFract="0.30713001"
                        z3="1.59671973"
                        zFract="0.05895"/>
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                        xFract="0.88836998"
                        y3="6.15695177"
                        yFract="0.93024999"
                        z3="4.09350752"
                        zFract="0.15113001"/>
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                        id="a6"
                        x3="4.04916829"
                        xFract="0.36219001"
                        y3="3.20949102"
                        yFract="0.48491999"
                        z3="4.37140988"
                        zFract="0.16139001"/>
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                        id="a7"
                        x3="7.57179508"
                        xFract="0.92894"
                        y3="2.52241438"
                        yFract="0.38111001"
                        z3="4.51659057"
                        zFract="0.16675"/>
                  <atom elementType="Zr"
                        id="a8"
                        x3="5.79615043"
                        xFract="0.40277001"
                        y3="6.19355263"
                        yFract="0.93577999"
                        z3="4.7947638"
                        zFract="0.17702"/>
                  <atom elementType="Zr"
                        id="a9"
                        x3="5.80756642"
                        xFract="0.58455638"
                        y3="3.70349142"
                        yFract="0.5595582"
                        z3="7.32139115"
                        zFract="0.27030167"/>
                  <atom elementType="Zr"
                        id="a10"
                        x3="0.77037096"
                        xFract="0.05789135"
                        y3="0.76292791"
                        yFract="0.1152703"
                        z3="7.61376692"
                        zFract="0.28109602"/>
                  <atom elementType="Zr"
                        id="a11"
                        x3="4.31859579"
                        xFract="0.62965804"
                        y3="0.05843972"
                        yFract="0.00882962"
                        z3="7.69300647"
                        zFract="0.2840215"/>
                  <atom elementType="Zr"
                        id="a12"
                        x3="2.53554497"
                        xFract="0.10223793"
                        y3="3.73183199"
                        yFract="0.56384016"
                        z3="7.98927748"
                        zFract="0.29495966"/>
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                        id="a13"
                        x3="2.65333044"
                        xFract="0.30341482"
                        y3="1.18954527"
                        yFract="0.17972765"
                        z3="10.36411029"
                        zFract="0.38263716"/>
                  <atom elementType="Zr"
                        id="a14"
                        x3="7.68901559"
                        xFract="0.76897111"
                        y3="4.9718826"
                        yFract="0.75119863"
                        z3="10.69973725"
                        zFract="0.39502832"/>
                  <atom elementType="Zr"
                        id="a15"
                        x3="4.13050471"
                        xFract="0.30424848"
                        y3="4.1755955"
                        yFract="0.63088811"
                        z3="11.02142088"
                        zFract="0.4069047"/>
                  <atom elementType="O"
                        id="a16"
                        x3="7.1168869"
                        xFract="0.91154998"
                        y3="1.83970581"
                        yFract="0.27796"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.27955617"
                        xFract="0.55093002"
                        y3="1.06764623"
                        yFract="0.16131"
                        z3="0.38624637"
                        zFract="0.01426"/>
                  <atom elementType="O"
                        id="a18"
                        x3="8.8273913"
                        xFract="0.98833001"
                        y3="4.24927295"
                        yFract="0.64201999"
                        z3="0.55228355"
                        zFract="0.02039"/>
                  <atom elementType="O"
                        id="a19"
                        x3="5.34119252"
                        xFract="0.30855"
                        y3="6.57293073"
                        yFract="0.99309999"
                        z3="1.09454528"
                        zFract="0.04041"/>
                  <atom elementType="O"
                        id="a20"
                        x3="5.99009753"
                        xFract="0.58450002"
                        y3="4.0746743"
                        yFract="0.61563999"
                        z3="1.39790848"
                        zFract="0.05161"/>
                  <atom elementType="O"
                        id="a21"
                        x3="9.31679878"
                        xFract="0.90472001"
                        y3="6.39833202"
                        yFract="0.96671998"
                        z3="1.93989935"
                        zFract="0.07162"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.79015682"
                        xFract="0.34211999"
                        y3="2.96135994"
                        yFract="0.44743002"
                        z3="2.10593653"
                        zFract="0.07775"/>
                  <atom elementType="O"
                        id="a23"
                        x3="7.7657261"
                        xFract="0.98150003"
                        y3="2.18930022"
                        yFract="0.33078"
                        z3="2.4921829"
                        zFract="0.09201"/>
                  <atom elementType="O"
                        id="a24"
                        x3="7.11683433"
                        xFract="0.61058998"
                        y3="6.00042197"
                        yFract="0.9066"
                        z3="3.19777321"
                        zFract="0.11806"/>
                  <atom elementType="O"
                        id="a25"
                        x3="4.27960432"
                        xFract="0.24998"
                        y3="5.22842877"
                        yFract="0.78996003"
                        z3="3.58429044"
                        zFract="0.13233"/>
                  <atom elementType="O"
                        id="a26"
                        x3="5.5657942"
                        xFract="0.68737"
                        y3="1.79145623"
                        yFract="0.27067"
                        z3="3.75032735"
                        zFract="0.13845999"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.07959549"
                        xFract="0.00759"
                        y3="4.11511401"
                        yFract="0.62175"
                        z3="4.29231876"
                        zFract="0.15847001"/>
                  <atom elementType="O"
                        id="a28"
                        x3="2.72846781"
                        xFract="0.28354001"
                        y3="1.6167914"
                        yFract="0.24428"
                        z3="4.5956817"
                        zFract="0.16967"/>
                  <atom elementType="O"
                        id="a29"
                        x3="6.05526995"
                        xFract="0.60377002"
                        y3="3.9405153"
                        yFract="0.59536999"
                        z3="5.13767229"
                        zFract="0.18967999"/>
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                        x3="0.52855975"
                        xFract="0.04116"
                        y3="0.50354302"
                        yFract="0.07608"
                        z3="5.30398061"
                        zFract="0.19582"/>
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                        id="a31"
                        x3="7.76570609"
                        xFract="0.68054003"
                        y3="6.35008243"
                        yFract="0.95942998"
                        z3="5.69022697"
                        zFract="0.21008"/>
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                        id="a32"
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                        xFract="0.31099429"
                        y3="3.5442832"
                        yFract="0.53550353"
                        z3="6.41297952"
                        zFract="0.23676362"/>
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                        xFract="0.94714855"
                        y3="2.78262255"
                        yFract="0.4204247"
                        z3="6.80034562"
                        zFract="0.25106496"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.56385239"
                        xFract="0.38630156"
                        y3="5.9498378"
                        yFract="0.89895727"
                        z3="6.96027653"
                        zFract="0.25696952"/>
                  <atom elementType="O"
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                        xFract="0.7066593"
                        y3="1.66166139"
                        yFract="0.25105938"
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                        zFract="0.27665746"/>
                  <atom elementType="O"
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                        xFract="0.98270022"
                        y3="5.76803316"
                        yFract="0.87148852"
                        z3="7.79268377"
                        zFract="0.28770153"/>
                  <atom elementType="O"
                        id="a37"
                        x3="2.82962723"
                        xFract="0.30709184"
                        y3="1.49646248"
                        yFract="0.22609958"
                        z3="8.27873609"
                        zFract="0.30564631"/>
                  <atom elementType="O"
                        id="a38"
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                        xFract="0.73888817"
                        y3="4.65112"
                        yFract="0.70273481"
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                        zFract="0.31509019"/>
                  <atom elementType="O"
                        id="a39"
                        x3="4.51329646"
                        xFract="0.38064469"
                        y3="3.89619027"
                        yFract="0.58867295"
                        z3="8.97865351"
                        zFract="0.33148687"/>
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                        zFract="0.37324802"/>
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                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
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                  <bond atomRefs2="a13 a46" order="S"/>
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                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
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                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a45 a54" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
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                  <atomArray count="1 4 1 33 15" elementType="C H In O Zr"/>
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               <property dictRef="cml:molmass">
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
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                  <scalar dataType="xsd:double">0.1E-05</scalar>
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                  <scalar dataType="xsd:double">-.1E-01</scalar>
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               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
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               <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">399.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <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>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <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">
                  <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">
                  <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="5">PAW_PBE Zr_sv 04Jan2005|PAW_PBE O 08Apr2002|PAW_PBE In_d 06Sep2000|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Zr O In C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">91.22 16.00114 .82 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">12.00 6.00 13.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">15 33 1 1 4</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="a2 a24" order="S"/>
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                  <bond atomRefs2="a2 a20" order="S"/>
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                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
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               <formula concise="CH4InO33Zr15">
                  <atomArray count="1 4 1 33 15" elementType="C H In O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2023.1688999999976</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
