<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-18T01:44:11.000</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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                        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"
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                        xFract="0.70372999"
                        y3="2.03277042"
                        yFract="0.30713001"
                        z3="1.59671973"
                        zFract="0.05895"/>
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                        id="a5"
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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="5.80704613"
                        xFract="0.58286043"
                        y3="3.7258824"
                        yFract="0.56294124"
                        z3="7.31362695"
                        zFract="0.27001502"/>
                  <atom elementType="Zr"
                        id="a10"
                        x3="0.77581828"
                        xFract="0.05594868"
                        y3="0.80083971"
                        yFract="0.12099837"
                        z3="7.56790003"
                        zFract="0.27940264"/>
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                        x3="4.31884182"
                        xFract="0.62738725"
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                        yFract="0.01364836"
                        z3="7.70695631"
                        zFract="0.28453652"/>
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                        id="a12"
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                        xFract="0.09329026"
                        y3="3.80253895"
                        yFract="0.57452323"
                        z3="7.95906386"
                        zFract="0.29384419"/>
                  <atom elementType="Zr"
                        id="a13"
                        x3="2.63882836"
                        xFract="0.29718967"
                        y3="1.24618049"
                        yFract="0.18828463"
                        z3="10.33457788"
                        zFract="0.38154684"/>
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                        id="a14"
                        x3="7.51695443"
                        xFract="0.74791541"
                        y3="4.91382378"
                        yFract="0.74242656"
                        z3="10.73758235"
                        zFract="0.39642554"/>
                  <atom elementType="Zr"
                        id="a15"
                        x3="4.3002103"
                        xFract="0.32164405"
                        y3="4.27947613"
                        yFract="0.64658337"
                        z3="10.94450694"
                        zFract="0.40406508"/>
                  <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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                        id="a30"
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                        xFract="0.04116"
                        y3="0.50354302"
                        yFract="0.07608"
                        z3="5.30398061"
                        zFract="0.19582"/>
                  <atom elementType="O"
                        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="0.29799116"
                        y3="3.65228709"
                        yFract="0.55182177"
                        z3="6.37131908"
                        zFract="0.23522554"/>
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                        xFract="0.94671631"
                        y3="2.78431096"
                        yFract="0.4206798"
                        z3="6.80388034"
                        zFract="0.25119546"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.56169751"
                        xFract="0.38319917"
                        y3="5.98835607"
                        yFract="0.90477697"
                        z3="6.94380906"
                        zFract="0.25636155"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.60312291"
                        xFract="0.70024503"
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                        yFract="0.25522116"
                        z3="7.36861614"
                        zFract="0.27204519"/>
                  <atom elementType="O"
                        id="a36"
                        x3="9.5420235"
                        xFract="0.97811301"
                        y3="5.84070167"
                        yFract="0.88246796"
                        z3="7.91650552"
                        zFract="0.29227296"/>
                  <atom elementType="O"
                        id="a37"
                        x3="2.85070212"
                        xFract="0.30508301"
                        y3="1.56700139"
                        yFract="0.23675726"
                        z3="8.28143954"
                        zFract="0.30574612"/>
                  <atom elementType="O"
                        id="a38"
                        x3="7.32512717"
                        xFract="0.73441229"
                        y3="4.71123866"
                        yFract="0.7118181"
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                        zFract="0.3130526"/>
                  <atom elementType="O"
                        id="a39"
                        x3="4.46564321"
                        xFract="0.37050846"
                        y3="3.93962437"
                        yFract="0.59523538"
                        z3="8.88759525"
                        zFract="0.32812505"/>
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                  <bond atomRefs2="a2 a18" order="S"/>
                  <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 a26" 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 a22" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a32" 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 a34" order="S"/>
                  <bond atomRefs2="a8 a25" 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 a34" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
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                  <bond atomRefs2="a13 a41" order="S"/>
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                  <bond atomRefs2="a15 a48" order="S"/>
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                  <bond atomRefs2="a44 a49" order="S"/>
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                  <bond atomRefs2="a46 a51" order="S"/>
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                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
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               </formula>
               <property dictRef="cml:molmass">
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                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
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                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
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                  <scalar dataType="xsd:integer">-1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <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>
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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>
               </parameter>
               <parameter dictRef="v:idipol">
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                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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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>
            </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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                        y3="5.98836"
                        yFract="0.90477756"
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                        z3="7.91651"
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                        y3="1.5670"
                        yFract="0.23675705"
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                  <atom elementType="O"
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                        yFract="0.7118183"
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                        zFract="0.31305249"/>
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                        yFract="0.59523472"
                        z3="8.8876"
                        zFract="0.32812523"/>
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                        yFract="0.16910074"
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                        zFract="0.35386398"/>
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                        zFract="0.3684575"/>
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                        yFract="0.5347053"
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                        y3="5.96024"
                        yFract="0.90052893"
                        z3="10.86852"
                        zFract="0.40125968"/>
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                        x3="6.14869"
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                        y3="3.41078"
                        yFract="0.51533262"
                        z3="10.75255"
                        zFract="0.39697814"/>
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                        y3="4.33749"
                        yFract="0.65534865"
                        z3="13.07457"
                        zFract="0.48270582"/>
                  <atom elementType="In"
                        id="a49"
                        x3="6.39181"
                        xFract="0.83737322"
                        y3="1.39384"
                        yFract="0.21059441"
                        z3="11.54239"
                        zFract="0.42613859"/>
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                        id="a50"
                        x3="6.13742"
                        xFract="0.59681961"
                        y3="4.20331"
                        yFract="0.63507548"
                        z3="13.49852"
                        zFract="0.49835782"/>
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                        id="a51"
                        x3="3.89319"
                        xFract="0.41065379"
                        y3="2.22295"
                        yFract="0.33586412"
                        z3="12.82308"
                        zFract="0.47342095"/>
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                        id="a52"
                        x3="6.26834"
                        xFract="0.62584863"
                        y3="4.06765"
                        yFract="0.61457869"
                        z3="14.5858"
                        zFract="0.53849959"/>
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                        id="a53"
                        x3="6.33576"
                        xFract="0.75251782"
                        y3="2.45324"
                        yFract="0.3706585"
                        z3="13.23196"
                        zFract="0.48851657"/>
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                        id="a54"
                        x3="9.32553"
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                        y3="5.43279"
                        yFract="0.82083684"
                        z3="12.75802"
                        zFract="0.47101897"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <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 a26" 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 a22" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a32" 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 a34" order="S"/>
                  <bond atomRefs2="a8 a25" 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 a34" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a45 a54" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
               </bondArray>
               <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>
