<?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">2025-11-26T01:28:12.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.398499966</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.242800236</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.784200668</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.29471001"
                        y3="2.88122222"
                        yFract="0.39780501"
                        z3="0.91379207"
                        zFract="0.03544"/>
                  <atom elementType="Zr"
                        id="a2"
                        x3="5.08495178"
                        xFract="0.79470998"
                        y3="1.07052216"
                        yFract="0.14780501"
                        z3="0.91379207"
                        zFract="0.03544"/>
                  <atom elementType="Zr"
                        id="a3"
                        x3="1.88570199"
                        xFract="0.29471001"
                        y3="6.50262234"
                        yFract="0.89780501"
                        z3="0.91379207"
                        zFract="0.03544"/>
                  <atom elementType="Zr"
                        id="a4"
                        x3="5.08495178"
                        xFract="0.79470998"
                        y3="4.69192228"
                        yFract="0.64780501"
                        z3="0.91379207"
                        zFract="0.03544"/>
                  <atom elementType="Zr"
                        id="a5"
                        x3="3.93533342"
                        xFract="0.61504"
                        y3="2.88122222"
                        yFract="0.39780501"
                        z3="3.89934492"
                        zFract="0.15123001"/>
                  <atom elementType="Zr"
                        id="a6"
                        x3="0.73608344"
                        xFract="0.11504"
                        y3="1.07052216"
                        yFract="0.14780501"
                        z3="3.89934492"
                        zFract="0.15123001"/>
                  <atom elementType="Zr"
                        id="a7"
                        x3="3.93533342"
                        xFract="0.61504"
                        y3="6.50262234"
                        yFract="0.89780501"
                        z3="3.89934492"
                        zFract="0.15123001"/>
                  <atom elementType="Zr"
                        id="a8"
                        x3="0.73608344"
                        xFract="0.11504"
                        y3="4.69192228"
                        yFract="0.64780501"
                        z3="3.89934492"
                        zFract="0.15123001"/>
                  <atom elementType="Zr"
                        id="a9"
                        x3="5.92935305"
                        xFract="0.92667861"
                        y3="2.89996485"
                        yFract="0.40039277"
                        z3="6.68006731"
                        zFract="0.25907599"/>
                  <atom elementType="Zr"
                        id="a10"
                        x3="2.82374403"
                        xFract="0.44131344"
                        y3="1.13964955"
                        yFract="0.1573493"
                        z3="6.95816745"
                        zFract="0.26986167"/>
                  <atom elementType="Zr"
                        id="a11"
                        x3="6.11895283"
                        xFract="0.95631052"
                        y3="6.56167897"
                        yFract="0.90595885"
                        z3="6.87653828"
                        zFract="0.26669581"/>
                  <atom elementType="Zr"
                        id="a12"
                        x3="2.82161403"
                        xFract="0.44098055"
                        y3="4.77352778"
                        yFract="0.65907213"
                        z3="6.91678226"
                        zFract="0.26825661"/>
                  <atom elementType="Zr"
                        id="a13"
                        x3="1.98222099"
                        xFract="0.30979464"
                        y3="3.00068786"
                        yFract="0.41429941"
                        z3="9.80255877"
                        zFract="0.38017695"/>
                  <atom elementType="Zr"
                        id="a14"
                        x3="4.61549243"
                        xFract="0.72133976"
                        y3="0.86449433"
                        yFract="0.11935913"
                        z3="9.90650287"
                        zFract="0.38420826"/>
                  <atom elementType="Zr"
                        id="a15"
                        x3="4.80894705"
                        xFract="0.75157413"
                        y3="4.81459735"
                        yFract="0.66474253"
                        z3="9.84340094"
                        zFract="0.38176095"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.01740392"
                        xFract="0.00272"
                        y3="2.88122222"
                        yFract="0.39780501"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.01740392"
                        xFract="0.00272"
                        y3="6.50262234"
                        yFract="0.89780501"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.72915219"
                        xFract="0.42653"
                        y3="1.07052216"
                        yFract="0.14780501"
                        z3="0.33467892"
                        zFract="0.01298"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.72915219"
                        xFract="0.42653"
                        y3="4.69192228"
                        yFract="0.64780501"
                        z3="0.33467892"
                        zFract="0.01298"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.24143766"
                        xFract="0.66288"
                        y3="2.88122222"
                        yFract="0.39780501"
                        z3="1.49290522"
                        zFract="0.0579"/>
                  <atom elementType="O"
                        id="a21"
                        x3="4.24143766"
                        xFract="0.66288"
                        y3="6.50262234"
                        yFract="0.89780501"
                        z3="1.49290522"
                        zFract="0.0579"/>
                  <atom elementType="O"
                        id="a22"
                        x3="0.55474995"
                        xFract="0.0867"
                        y3="1.07052216"
                        yFract="0.14780501"
                        z3="1.82758414"
                        zFract="0.07088"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.55474995"
                        xFract="0.0867"
                        y3="4.69192228"
                        yFract="0.64780501"
                        z3="1.82758414"
                        zFract="0.07088"/>
                  <atom elementType="O"
                        id="a24"
                        x3="2.06703535"
                        xFract="0.32304999"
                        y3="2.88122222"
                        yFract="0.39780501"
                        z3="2.9855526"
                        zFract="0.11579"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.06703535"
                        xFract="0.32304999"
                        y3="6.50262234"
                        yFract="0.89780501"
                        z3="2.9855526"
                        zFract="0.11579"/>
                  <atom elementType="O"
                        id="a26"
                        x3="4.77884754"
                        xFract="0.74686998"
                        y3="1.07052216"
                        yFract="0.14780501"
                        z3="3.32023126"
                        zFract="0.12876999"/>
                  <atom elementType="O"
                        id="a27"
                        x3="4.77884754"
                        xFract="0.74686998"
                        y3="4.69192228"
                        yFract="0.64780501"
                        z3="3.32023126"
                        zFract="0.12876999"/>
                  <atom elementType="O"
                        id="a28"
                        x3="6.29113301"
                        xFract="0.98321998"
                        y3="2.88122222"
                        yFract="0.39780501"
                        z3="4.47845807"
                        zFract="0.17369001"/>
                  <atom elementType="O"
                        id="a29"
                        x3="6.29113301"
                        xFract="0.98321998"
                        y3="6.50262234"
                        yFract="0.89780501"
                        z3="4.47845807"
                        zFract="0.17369001"/>
                  <atom elementType="O"
                        id="a30"
                        x3="2.60444543"
                        xFract="0.40704"
                        y3="1.07052216"
                        yFract="0.14780501"
                        z3="4.813137"
                        zFract="0.18667001"/>
                  <atom elementType="O"
                        id="a31"
                        x3="2.60444543"
                        xFract="0.40704"
                        y3="4.69192228"
                        yFract="0.64780501"
                        z3="4.813137"
                        zFract="0.18667001"/>
                  <atom elementType="O"
                        id="a32"
                        x3="4.02377809"
                        xFract="0.62886272"
                        y3="2.88196779"
                        yFract="0.39790795"
                        z3="5.90871181"
                        zFract="0.22916017"/>
                  <atom elementType="O"
                        id="a33"
                        x3="4.19589429"
                        xFract="0.65576218"
                        y3="6.38552973"
                        yFract="0.88163825"
                        z3="6.02572618"
                        zFract="0.23369839"/>
                  <atom elementType="O"
                        id="a34"
                        x3="0.42871089"
                        xFract="0.06700178"
                        y3="1.11706157"
                        yFract="0.15423062"
                        z3="6.21998177"
                        zFract="0.24123229"/>
                  <atom elementType="O"
                        id="a35"
                        x3="0.4464069"
                        xFract="0.06976743"
                        y3="4.69570085"
                        yFract="0.64832671"
                        z3="6.28026936"
                        zFract="0.24357045"/>
                  <atom elementType="O"
                        id="a36"
                        x3="1.80992929"
                        xFract="0.28286775"
                        y3="2.89924245"
                        yFract="0.40029303"
                        z3="7.61843457"
                        zFract="0.2954691"/>
                  <atom elementType="O"
                        id="a37"
                        x3="1.90586353"
                        xFract="0.29786099"
                        y3="6.55983104"
                        yFract="0.90570371"
                        z3="7.2331936"
                        zFract="0.28052813"/>
                  <atom elementType="O"
                        id="a38"
                        x3="4.74236649"
                        xFract="0.74116848"
                        y3="1.3715488"
                        yFract="0.1893672"
                        z3="7.78487158"
                        zFract="0.3019241"/>
                  <atom elementType="O"
                        id="a39"
                        x3="4.74080731"
                        xFract="0.7409248"
                        y3="4.30256382"
                        yFract="0.59404701"
                        z3="7.83889902"
                        zFract="0.30401947"/>
                  <atom elementType="O"
                        id="a40"
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                        id="a41"
                        x3="5.74735495"
                        xFract="0.89823474"
                        y3="6.51010661"
                        yFract="0.89883835"
                        z3="8.87948722"
                        zFract="0.34437706"/>
                  <atom elementType="O"
                        id="a42"
                        x3="2.65206287"
                        xFract="0.41448197"
                        y3="1.00521716"
                        yFract="0.13878847"
                        z3="9.21546799"
                        zFract="0.35740755"/>
                  <atom elementType="O"
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                        zFract="0.3559079"/>
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                        xFract="0.61821479"
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                        zFract="0.40138548"/>
                  <atom elementType="O"
                        id="a45"
                        x3="4.01254015"
                        xFract="0.62710638"
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                        yFract="0.88188391"
                        z3="10.85240375"
                        zFract="0.42089355"/>
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                        zFract="0.45753187"/>
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                        id="a49"
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                        xFract="0.26904774"
                        y3="6.49279292"
                        yFract="0.89644788"
                        z3="10.48165222"
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                        y3="1.72357765"
                        yFract="0.23797117"
                        z3="11.32997459"
                        zFract="0.43941539"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.6299654"
                        xFract="0.09845517"
                        y3="4.84732496"
                        yFract="0.66926117"
                        z3="11.5793715"
                        zFract="0.44908786"/>
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                        id="a52"
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                        y3="5.52965961"
                        yFract="0.76346985"
                        z3="12.20235801"
                        zFract="0.47324942"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
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               <formula concise="CH2InO33Zr15">
                  <atomArray count="1 2 1 33 15" elementType="C H In O Zr"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2023.1688999999976</scalar>
               </property>
            </molecule>
            <parameterList>
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               </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">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <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>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">397.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <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>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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="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 2</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
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                          units="nonsi2:ev.angstrom-1">-1.426935 -0.007077 -0.065104 1.337626 0.046889 0.565241 -1.444729 0.009545 -0.056899 1.316466 -0.046275 0.570704 -0.947413 -0.023000 -0.976518 0.715267 -0.620548 -0.283159 -0.283284 -0.075739 0.447682 0.591191 0.654260 -0.293066 -0.211899 -0.008008 0.159258 0.072308 -0.030259 -0.036832 -0.129549 -0.161922 -0.006959 0.072801 -0.130644 0.067678 0.363114 -0.132565 -0.083238 -0.182692 0.208135 -0.099113 -0.261093 -0.347605 0.044576 -0.370159 -0.009533 0.085848 -0.382805 -0.018286 0.088355 0.825092 -0.015473 -0.517233 0.825618 0.002361 -0.516759 0.182965 -0.008700 -0.063031 0.136666 -0.006826 0.120938 -0.393814 0.050323 0.417247 -0.369402 0.011661 0.478718 -0.169553 0.036189 0.064059 -0.011778 0.001228 0.019255 0.176130 -0.022215 -0.438490 0.169495 0.016423 -0.481328 -0.615632 0.241724 0.394971 0.025289 0.076081 -0.266841 0.257017 -0.300692 0.230606 -0.131388 0.138904 -0.082600 -0.080608 0.038669 0.164762 -0.098078 0.182972 0.288996 0.118864 -0.002461 0.017448 0.088618 0.022845 -0.054230 -0.004580 0.048768 -0.074400 -0.096257 0.075884 -0.003787 0.079197 -0.088549 -0.038708 0.081213 0.026203 0.001446 -0.097903 0.004436 -0.066583 0.033685 0.002132 0.363142 -0.072195 -0.128427 0.011944 -0.156037 0.198545 0.003511 0.030723 0.153590 0.171093 0.117737 0.012756 -0.014562 -0.063468 0.215809 -0.260814 -0.049266 -0.065680 0.076911 0.040977 0.036755 0.011314 0.153518 -0.074447 0.010858 0.092324 -0.174871 -0.103492 0.050899 0.009240 0.050253 0.095716 -0.022523 -0.043073</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="52">0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.003 0.007 0.003 0.000 0.002 0.002 0.000 0.001 0.305 -0.000 0.025 0.067</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="52">0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.004 0.005 0.011 0.016 0.048 0.022 0.006 0.016 0.031 0.003 0.008 0.036 -0.000 0.006 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="52">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.005 0.007 0.002 0.012 0.013 0.018 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="52">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.005 0.007 0.003 0.012 0.013 0.019 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.004 -0.000 0.004 0.005 0.012 0.018 0.055 0.024 0.006 0.018 0.033 0.003 0.009 0.345 -0.000 0.031 0.068</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.417</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.221</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.064</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.703</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-462.20822221</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-462.20822221</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-462.20822221</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8474</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.398499966</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.242800236</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.784200668</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Zr"
                        id="a1"
                        x3="1.8857"
                        xFract="0.2947097"
                        y3="2.88122"
                        yFract="0.3978047"
                        z3="0.91379"
                        zFract="0.03543992"/>
                  <atom elementType="Zr"
                        id="a2"
                        x3="5.08495"
                        xFract="0.7947097"
                        y3="1.07052"
                        yFract="0.14780471"
                        z3="0.91379"
                        zFract="0.03543992"/>
                  <atom elementType="Zr"
                        id="a3"
                        x3="1.8857"
                        xFract="0.2947097"
                        y3="6.50262"
                        yFract="0.89780469"
                        z3="0.91379"
                        zFract="0.03543992"/>
                  <atom elementType="Zr"
                        id="a4"
                        x3="5.08495"
                        xFract="0.7947097"
                        y3="4.69192"
                        yFract="0.6478047"
                        z3="0.91379"
                        zFract="0.03543992"/>
                  <atom elementType="Zr"
                        id="a5"
                        x3="3.93533"
                        xFract="0.61503947"
                        y3="2.88122"
                        yFract="0.3978047"
                        z3="3.89934"
                        zFract="0.15122982"/>
                  <atom elementType="Zr"
                        id="a6"
                        x3="0.73608"
                        xFract="0.11503946"
                        y3="1.07052"
                        yFract="0.14780471"
                        z3="3.89934"
                        zFract="0.15122982"/>
                  <atom elementType="Zr"
                        id="a7"
                        x3="3.93533"
                        xFract="0.61503947"
                        y3="6.50262"
                        yFract="0.89780469"
                        z3="3.89934"
                        zFract="0.15122982"/>
                  <atom elementType="Zr"
                        id="a8"
                        x3="0.73608"
                        xFract="0.11503946"
                        y3="4.69192"
                        yFract="0.6478047"
                        z3="3.89934"
                        zFract="0.15122982"/>
                  <atom elementType="Zr"
                        id="a9"
                        x3="5.92935"
                        xFract="0.92667813"
                        y3="2.89996"
                        yFract="0.4003921"
                        z3="6.68007"
                        zFract="0.25907609"/>
                  <atom elementType="Zr"
                        id="a10"
                        x3="2.82374"
                        xFract="0.44131281"
                        y3="1.13965"
                        yFract="0.15734936"
                        z3="6.95817"
                        zFract="0.26986177"/>
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                        id="a11"
                        x3="6.11895"
                        xFract="0.95631008"
                        y3="6.56168"
                        yFract="0.90595899"
                        z3="6.87654"
                        zFract="0.26669588"/>
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                        id="a12"
                        x3="2.82161"
                        xFract="0.44097992"
                        y3="4.77353"
                        yFract="0.65907244"
                        z3="6.91678"
                        zFract="0.26825652"/>
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                        id="a13"
                        x3="1.98222"
                        xFract="0.30979448"
                        y3="3.00069"
                        yFract="0.4142997"
                        z3="9.80256"
                        zFract="0.380177"/>
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                        id="a14"
                        x3="4.61549"
                        xFract="0.72133938"
                        y3="0.86449"
                        yFract="0.11935853"
                        z3="9.9065"
                        zFract="0.38420815"/>
                  <atom elementType="Zr"
                        id="a15"
                        x3="4.80895"
                        xFract="0.75157459"
                        y3="4.8146"
                        yFract="0.6647429"
                        z3="9.8434"
                        zFract="0.38176091"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.0174"
                        xFract="0.00271939"
                        y3="2.88122"
                        yFract="0.3978047"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.0174"
                        xFract="0.00271939"
                        y3="6.50262"
                        yFract="0.89780469"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.72915"
                        xFract="0.42652966"
                        y3="1.07052"
                        yFract="0.14780471"
                        z3="0.33468"
                        zFract="0.01298004"/>
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                        id="a19"
                        x3="2.72915"
                        xFract="0.42652966"
                        y3="4.69192"
                        yFract="0.6478047"
                        z3="0.33468"
                        zFract="0.01298004"/>
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                        id="a20"
                        x3="4.24144"
                        xFract="0.66288037"
                        y3="2.88122"
                        yFract="0.3978047"
                        z3="1.49291"
                        zFract="0.05790019"/>
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                        id="a21"
                        x3="4.24144"
                        xFract="0.66288037"
                        y3="6.50262"
                        yFract="0.89780469"
                        z3="1.49291"
                        zFract="0.05790019"/>
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                        id="a22"
                        x3="0.55475"
                        xFract="0.08670001"
                        y3="1.07052"
                        yFract="0.14780471"
                        z3="1.82758"
                        zFract="0.07087984"/>
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                        id="a23"
                        x3="0.55475"
                        xFract="0.08670001"
                        y3="4.69192"
                        yFract="0.6478047"
                        z3="1.82758"
                        zFract="0.07087984"/>
                  <atom elementType="O"
                        id="a24"
                        x3="2.06704"
                        xFract="0.32305072"
                        y3="2.88122"
                        yFract="0.3978047"
                        z3="2.98555"
                        zFract="0.1157899"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.06704"
                        xFract="0.32305072"
                        y3="6.50262"
                        yFract="0.89780469"
                        z3="2.98555"
                        zFract="0.1157899"/>
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                        id="a26"
                        x3="4.77885"
                        xFract="0.74687036"
                        y3="1.07052"
                        yFract="0.14780471"
                        z3="3.32023"
                        zFract="0.12876994"/>
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                        id="a27"
                        x3="4.77885"
                        xFract="0.74687036"
                        y3="4.69192"
                        yFract="0.6478047"
                        z3="3.32023"
                        zFract="0.12876994"/>
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                        id="a28"
                        x3="6.29113"
                        xFract="0.98321951"
                        y3="2.88122"
                        yFract="0.3978047"
                        z3="4.47846"
                        zFract="0.17369008"/>
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                        id="a29"
                        x3="6.29113"
                        xFract="0.98321951"
                        y3="6.50262"
                        yFract="0.89780469"
                        z3="4.47846"
                        zFract="0.17369008"/>
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                        x3="2.60445"
                        xFract="0.40704071"
                        y3="1.07052"
                        yFract="0.14780471"
                        z3="4.81314"
                        zFract="0.18667013"/>
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                        x3="2.60445"
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                        y3="4.69192"
                        yFract="0.6478047"
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                        zFract="0.18667013"/>
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                        y3="2.88197"
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                        zFract="0.2291601"/>
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                        z3="6.02573"
                        zFract="0.23369854"/>
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                        z3="6.28027"
                        zFract="0.24357047"/>
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                        x3="1.80993"
                        xFract="0.28286786"
                        y3="2.89924"
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                        z3="7.61843"
                        zFract="0.29546892"/>
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                        id="a37"
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                        yFract="0.90570357"
                        z3="7.23319"
                        zFract="0.28052799"/>
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                        zFract="0.30192404"/>
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                        z3="7.8389"
                        zFract="0.30401951"/>
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                        yFract="0.24549207"
                        z3="9.95054"
                        zFract="0.38591617"/>
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                        x3="5.74735"
                        xFract="0.89823397"
                        y3="6.51011"
                        yFract="0.89883882"
                        z3="8.87949"
                        zFract="0.34437717"/>
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                        id="a42"
                        x3="2.65206"
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                        y3="1.00522"
                        yFract="0.13878886"
                        z3="9.21547"
                        zFract="0.35740763"/>
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                        id="a43"
                        x3="2.61355"
                        xFract="0.40846292"
                        y3="4.85462"
                        yFract="0.67026838"
                        z3="9.1768"
                        zFract="0.35590787"/>
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                        id="a44"
                        x3="3.95565"
                        xFract="0.61821521"
                        y3="2.91517"
                        yFract="0.40249212"
                        z3="10.3494"
                        zFract="0.40138533"/>
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                        id="a45"
                        x3="4.01254"
                        xFract="0.62710636"
                        y3="6.38731"
                        yFract="0.88188405"
                        z3="10.8524"
                        zFract="0.4208934"/>
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                        id="a46"
                        x3="0.25826"
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                        yFract="0.17124592"
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                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
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                  <bond atomRefs2="a2 a26" order="S"/>
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                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
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                  <bond atomRefs2="a3 a21" order="S"/>
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                  <bond atomRefs2="a5 a31" order="S"/>
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                  <bond atomRefs2="a7 a21" order="S"/>
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                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
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                  <bond atomRefs2="a9 a32" order="S"/>
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                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
               </bondArray>
               <formula concise="CH2InO33Zr15">
                  <atomArray count="1 2 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>
