<?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">2022-09-14T14:26:21.000</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">8.417483999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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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                        id="a1"
                        x3="1.402914"
                        xFract="0.1250"
                        y3="1.40291403"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.208742"
                        xFract="0.3750"
                        y3="1.40291403"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="7.01457"
                        xFract="0.6250"
                        y3="1.40291403"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="9.820398"
                        xFract="0.8750"
                        y3="1.40291403"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="1.402914"
                        xFract="0.1250"
                        y3="4.208742"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.208742"
                        xFract="0.3750"
                        y3="4.208742"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="7.01457"
                        xFract="0.6250"
                        y3="4.208742"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="9.820398"
                        xFract="0.8750"
                        y3="4.208742"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.402914"
                        xFract="0.1250"
                        y3="7.01456997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="4.208742"
                        xFract="0.3750"
                        y3="7.01456997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="7.01457"
                        xFract="0.6250"
                        y3="7.01456997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="9.820398"
                        xFract="0.8750"
                        y3="7.01456997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="2.805828"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.611656"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="8.417484"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.80582797"
                        yFract="0.33333333"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="2.805828"
                        xFract="0.2500"
                        y3="2.80582797"
                        yFract="0.33333333"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="5.611656"
                        xFract="0.5000"
                        y3="2.80582797"
                        yFract="0.33333333"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="8.417484"
                        xFract="0.7500"
                        y3="2.80582797"
                        yFract="0.33333333"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.61165603"
                        yFract="0.66666667"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a22"
                        x3="2.805828"
                        xFract="0.2500"
                        y3="5.61165603"
                        yFract="0.66666667"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a23"
                        x3="5.611656"
                        xFract="0.5000"
                        y3="5.61165603"
                        yFract="0.66666667"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a24"
                        x3="8.417484"
                        xFract="0.7500"
                        y3="5.61165603"
                        yFract="0.66666667"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a25"
                        x3="1.38492213"
                        xFract="0.12339692"
                        y3="1.37127498"
                        yFract="0.16290794"
                        z3="3.874152"
                        zFract="0.1937076"/>
                  <atom elementType="Pt"
                        id="a26"
                        x3="4.2276681"
                        xFract="0.37668632"
                        y3="1.45102769"
                        yFract="0.17238259"
                        z3="3.9163402"
                        zFract="0.19581701"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="6.9997898"
                        xFract="0.62368308"
                        y3="1.45418661"
                        yFract="0.17275787"
                        z3="3.9073614"
                        zFract="0.19536807"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="9.80616729"
                        xFract="0.87373204"
                        y3="1.40030393"
                        yFract="0.16635659"
                        z3="3.8898694"
                        zFract="0.19449347"/>
                  <atom elementType="Pt"
                        id="a29"
                        x3="1.38637376"
                        xFract="0.12352626"
                        y3="4.22272445"
                        yFract="0.50166112"
                        z3="3.9034904"
                        zFract="0.19517452"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="4.21204266"
                        xFract="0.37529409"
                        y3="4.22892367"
                        yFract="0.50239759"
                        z3="4.0349604"
                        zFract="0.20174802"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="6.92696936"
                        xFract="0.61719476"
                        y3="4.21664526"
                        yFract="0.50093891"
                        z3="3.999288"
                        zFract="0.1999644"/>
                  <atom elementType="Pt"
                        id="a32"
                        x3="9.76766269"
                        xFract="0.87030127"
                        y3="4.20996009"
                        yFract="0.50014471"
                        z3="3.895072"
                        zFract="0.1947536"/>
                  <atom elementType="Pt"
                        id="a33"
                        x3="1.39110809"
                        xFract="0.12394809"
                        y3="6.98572729"
                        yFract="0.82990681"
                        z3="3.9269638"
                        zFract="0.19634819"/>
                  <atom elementType="Pt"
                        id="a34"
                        x3="4.17775713"
                        xFract="0.37223924"
                        y3="6.98114515"
                        yFract="0.82936245"
                        z3="3.928911"
                        zFract="0.19644555"/>
                  <atom elementType="Pt"
                        id="a35"
                        x3="6.98362755"
                        xFract="0.62224302"
                        y3="7.0009935"
                        yFract="0.83172044"
                        z3="3.9013056"
                        zFract="0.19506528"/>
                  <atom elementType="Pt"
                        id="a36"
                        x3="9.79927595"
                        xFract="0.87311802"
                        y3="7.01836196"
                        yFract="0.83378382"
                        z3="3.8911456"
                        zFract="0.19455728"/>
                  <atom elementType="Pt"
                        id="a37"
                        x3="11.1936324"
                        xFract="0.99735554"
                        y3="8.4121862"
                        yFract="0.99937062"
                        z3="5.8149072"
                        zFract="0.29074536"/>
                  <atom elementType="Pt"
                        id="a38"
                        x3="2.78587621"
                        xFract="0.24822229"
                        y3="8.41467323"
                        yFract="0.99966608"
                        z3="5.8290676"
                        zFract="0.29145338"/>
                  <atom elementType="Pt"
                        id="a39"
                        x3="5.61918729"
                        xFract="0.50067104"
                        y3="0.04917073"
                        yFract="0.0058415"
                        z3="5.7773594"
                        zFract="0.28886797"/>
                  <atom elementType="Pt"
                        id="a40"
                        x3="8.41201297"
                        xFract="0.74951253"
                        y3="0.00301725"
                        yFract="0.00035845"
                        z3="5.8179054"
                        zFract="0.29089527"/>
                  <atom elementType="Pt"
                        id="a41"
                        x3="11.18202244"
                        xFract="0.99632109"
                        y3="2.7974498"
                        yFract="0.332338"
                        z3="5.805175"
                        zFract="0.29025875"/>
                  <atom elementType="Pt"
                        id="a42"
                        x3="2.69637523"
                        xFract="0.24024773"
                        y3="2.7204134"
                        yFract="0.32318605"
                        z3="5.7722132"
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                  <atom elementType="Pt"
                        id="a43"
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                        xFract="0.50958034"
                        y3="2.67525588"
                        yFract="0.31782132"
                        z3="6.103069"
                        zFract="0.30515345"/>
                  <atom elementType="Pt"
                        id="a44"
                        x3="8.46266614"
                        xFract="0.75402574"
                        y3="2.80458479"
                        yFract="0.33318564"
                        z3="5.8295236"
                        zFract="0.29147618"/>
                  <atom elementType="Pt"
                        id="a45"
                        x3="11.08111252"
                        xFract="0.98732999"
                        y3="5.60239814"
                        yFract="0.66556683"
                        z3="5.8398548"
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                  <atom elementType="Pt"
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                        x3="2.53990217"
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                        y3="5.57560832"
                        yFract="0.66238419"
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                  <atom elementType="Pt"
                        id="a47"
                        x3="5.65303994"
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                        y3="5.78245073"
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                        z3="6.024763"
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                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a47 a59" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C8H6OPt48">
                  <atomArray count="8 6 1 48" elementType="C H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9475.829000000012</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">524.0000</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">0.03</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Pt 04Feb2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Pt H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">195.080 1.000 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 1.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 6 8 1</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="5">1 2 3 4 5</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-378.45958220</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-378.41285572</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-378.43621896</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.6212</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9722149E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.223311999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.417483999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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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                        id="a1"
                        x3="1.40291"
                        xFract="0.12499964"
                        y3="1.40291"
                        yFract="0.16666619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.20874"
                        xFract="0.37499982"
                        y3="1.40291"
                        yFract="0.16666619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="7.01457"
                        xFract="0.6250"
                        y3="1.40291"
                        yFract="0.16666619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="9.8204"
                        xFract="0.87500018"
                        y3="1.40291"
                        yFract="0.16666619"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="1.40291"
                        xFract="0.12499964"
                        y3="4.20874"
                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.20874"
                        xFract="0.37499982"
                        y3="4.20874"
                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="7.01457"
                        xFract="0.6250"
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                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="9.8204"
                        xFract="0.87500018"
                        y3="4.20874"
                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.40291"
                        xFract="0.12499964"
                        y3="7.01457"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="4.20874"
                        xFract="0.37499982"
                        y3="7.01457"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="7.01457"
                        xFract="0.6250"
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                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C8H6OPt48">
                  <atomArray count="8 6 1 48" elementType="C H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9475.829000000012</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
