<?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">2022-09-18T06:02:27.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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>
                  <atom elementType="Pt"
                        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="1.39749494"
                        xFract="0.12451716"
                        y3="1.40586537"
                        yFract="0.16701729"
                        z3="3.9114174"
                        zFract="0.19557087"/>
                  <atom elementType="Pt"
                        id="a26"
                        x3="4.21014705"
                        xFract="0.37512519"
                        y3="1.40712092"
                        yFract="0.16716645"
                        z3="3.9114198"
                        zFract="0.19557099"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="7.01277573"
                        xFract="0.62484013"
                        y3="1.40468986"
                        yFract="0.16687764"
                        z3="3.9175066"
                        zFract="0.19587533"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="9.8200567"
                        xFract="0.87496959"
                        y3="1.40335839"
                        yFract="0.16671946"
                        z3="3.9194458"
                        zFract="0.19597229"/>
                  <atom elementType="Pt"
                        id="a29"
                        x3="1.42012876"
                        xFract="0.12653384"
                        y3="4.22838866"
                        yFract="0.50233403"
                        z3="3.9425504"
                        zFract="0.19712752"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="4.18949301"
                        xFract="0.37328491"
                        y3="4.22412621"
                        yFract="0.50182765"
                        z3="3.942981"
                        zFract="0.19714905"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="7.01216215"
                        xFract="0.62478546"
                        y3="4.2040804"
                        yFract="0.4994462"
                        z3="3.9139578"
                        zFract="0.19569789"/>
                  <atom elementType="Pt"
                        id="a32"
                        x3="9.8196209"
                        xFract="0.87493076"
                        y3="4.20571128"
                        yFract="0.49963995"
                        z3="3.9175808"
                        zFract="0.19587904"/>
                  <atom elementType="Pt"
                        id="a33"
                        x3="1.41372295"
                        xFract="0.12596308"
                        y3="7.00536949"
                        yFract="0.83224031"
                        z3="3.9362026"
                        zFract="0.19681013"/>
                  <atom elementType="Pt"
                        id="a34"
                        x3="4.19079918"
                        xFract="0.37340129"
                        y3="7.00246007"
                        yFract="0.83189467"
                        z3="3.939508"
                        zFract="0.1969754"/>
                  <atom elementType="Pt"
                        id="a35"
                        x3="7.01155755"
                        xFract="0.62473159"
                        y3="7.01617788"
                        yFract="0.83352435"
                        z3="3.914374"
                        zFract="0.1957187"/>
                  <atom elementType="Pt"
                        id="a36"
                        x3="9.81787713"
                        xFract="0.87477539"
                        y3="7.01712047"
                        yFract="0.83363633"
                        z3="3.917242"
                        zFract="0.1958621"/>
                  <atom elementType="Pt"
                        id="a37"
                        x3="11.22328113"
                        xFract="0.99999725"
                        y3="0.00329225"
                        yFract="0.00039112"
                        z3="5.8388484"
                        zFract="0.29194242"/>
                  <atom elementType="Pt"
                        id="a38"
                        x3="2.80596414"
                        xFract="0.25001213"
                        y3="0.03069469"
                        yFract="0.00364654"
                        z3="5.8364932"
                        zFract="0.29182466"/>
                  <atom elementType="Pt"
                        id="a39"
                        x3="5.60310889"
                        xFract="0.49923845"
                        y3="0.00109781"
                        yFract="0.00013042"
                        z3="5.8383408"
                        zFract="0.29191704"/>
                  <atom elementType="Pt"
                        id="a40"
                        x3="8.40759918"
                        xFract="0.74911926"
                        y3="0.00059638"
                        yFract="0.00007085"
                        z3="5.8351522"
                        zFract="0.29175761"/>
                  <atom elementType="Pt"
                        id="a41"
                        x3="0.00100179"
                        xFract="0.00008926"
                        y3="2.80345685"
                        yFract="0.33305164"
                        z3="5.8437344"
                        zFract="0.29218672"/>
                  <atom elementType="Pt"
                        id="a42"
                        x3="2.80106348"
                        xFract="0.24957548"
                        y3="2.79343769"
                        yFract="0.33186136"
                        z3="5.8468448"
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                  <atom elementType="Pt"
                        id="a43"
                        x3="5.60547588"
                        xFract="0.49944935"
                        y3="2.79956688"
                        yFract="0.33258951"
                        z3="5.8463144"
                        zFract="0.29231572"/>
                  <atom elementType="Pt"
                        id="a44"
                        x3="8.41340803"
                        xFract="0.74963683"
                        y3="2.80411409"
                        yFract="0.33312972"
                        z3="5.8394132"
                        zFract="0.29197066"/>
                  <atom elementType="Pt"
                        id="a45"
                        x3="11.18770829"
                        xFract="0.9968277"
                        y3="5.61219416"
                        yFract="0.6667306"
                        z3="5.8349428"
                        zFract="0.29174714"/>
                  <atom elementType="Pt"
                        id="a46"
                        x3="2.76556347"
                        xFract="0.24641242"
                        y3="5.61491242"
                        yFract="0.66705353"
                        z3="5.979385"
                        zFract="0.29896925"/>
                  <atom elementType="Pt"
                        id="a47"
                        x3="5.64076276"
                        xFract="0.50259342"
                        y3="5.60410588"
                        yFract="0.66576971"
                        z3="5.8225868"
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                  <atom elementType="Pt"
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                        yFract="0.66659962"
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                        zFract="0.29209078"/>
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                        y3="7.18826256"
                        yFract="0.85396807"
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                        zFract="0.40565481"/>
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                        y3="6.21492785"
                        yFract="0.73833557"
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                        zFract="0.46318126"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.29895925"
                        xFract="0.38303838"
                        y3="2.00417668"
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                        y3="1.41623638"
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                        zFract="0.49690205"/>
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                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a41" 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="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" 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 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a64" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
               </bondArray>
               <formula concise="C4H9NO2Pt48">
                  <atomArray count="4 9 1 2 48" elementType="C H N O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9457.79230000001</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">522.0000</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="5">PAW_PBE Pt 04Feb2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Pt H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">195.080 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 9 4 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="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">-369.38209039</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-369.34146023</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-369.36177531</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4750</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1043772E-03</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>
                  <atom elementType="Pt"
                        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"/>
                  <atom elementType="Pt"
                        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"
                        y3="4.20874"
                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        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"
                        y3="7.01457"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="9.8204"
                        xFract="0.87500018"
                        y3="7.01457"
                        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="2.80583"
                        xFract="0.25000018"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.61166"
                        xFract="0.50000036"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a16"
                        x3="8.41748"
                        xFract="0.74999964"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.80583"
                        yFract="0.33333357"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a18"
                        x3="2.80583"
                        xFract="0.25000018"
                        y3="2.80583"
                        yFract="0.33333357"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a19"
                        x3="5.61166"
                        xFract="0.50000036"
                        y3="2.80583"
                        yFract="0.33333357"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        x3="8.41748"
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                        yFract="0.33333357"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.61166"
                        yFract="0.66666714"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a22"
                        x3="2.80583"
                        xFract="0.25000018"
                        y3="5.61166"
                        yFract="0.66666714"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a23"
                        x3="5.61166"
                        xFract="0.50000036"
                        y3="5.61166"
                        yFract="0.66666714"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a24"
                        x3="8.41748"
                        xFract="0.74999964"
                        y3="5.61166"
                        yFract="0.66666714"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a25"
                        x3="1.39854"
                        xFract="0.12461028"
                        y3="1.40288"
                        yFract="0.16666263"
                        z3="3.91182"
                        zFract="0.195591"/>
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                        id="a26"
                        x3="4.21009"
                        xFract="0.37512011"
                        y3="1.40348"
                        yFract="0.16673391"
                        z3="3.91287"
                        zFract="0.1956435"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="7.01221"
                        xFract="0.62478972"
                        y3="1.40372"
                        yFract="0.16676242"
                        z3="3.91795"
                        zFract="0.1958975"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="9.81988"
                        xFract="0.87495385"
                        y3="1.40282"
                        yFract="0.1666555"
                        z3="3.91943"
                        zFract="0.1959715"/>
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                        id="a29"
                        x3="1.41492"
                        xFract="0.12606974"
                        y3="4.22571"
                        yFract="0.5020158"
                        z3="3.9406"
                        zFract="0.19703"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="4.18816"
                        xFract="0.37316614"
                        y3="4.22572"
                        yFract="0.50201699"
                        z3="3.94473"
                        zFract="0.1972365"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="7.01096"
                        xFract="0.62467835"
                        y3="4.20634"
                        yFract="0.49971464"
                        z3="3.91472"
                        zFract="0.195736"/>
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                        id="a32"
                        x3="9.81854"
                        xFract="0.87483445"
                        y3="4.20716"
                        yFract="0.49981206"
                        z3="3.91719"
                        zFract="0.1958595"/>
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                        id="a33"
                        x3="1.4185"
                        xFract="0.12638872"
                        y3="7.00252"
                        yFract="0.83190179"
                        z3="3.93847"
                        zFract="0.1969235"/>
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                        id="a34"
                        x3="4.18816"
                        xFract="0.37316614"
                        y3="7.00307"
                        yFract="0.83196713"
                        z3="3.94098"
                        zFract="0.197049"/>
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                        id="a35"
                        x3="7.01118"
                        xFract="0.62469795"
                        y3="7.01913"
                        yFract="0.83387506"
                        z3="3.91496"
                        zFract="0.195748"/>
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                        id="a36"
                        x3="9.81796"
                        xFract="0.87478277"
                        y3="7.01841"
                        yFract="0.83378953"
                        z3="3.91712"
                        zFract="0.195856"/>
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                        id="a37"
                        x3="-0.00071"
                        xFract="-0.00006326"
                        y3="0.00579"
                        yFract="0.00068785"
                        z3="5.84172"
                        zFract="0.292086"/>
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                        id="a38"
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                        y3="0.0350"
                        yFract="0.00415801"
                        z3="5.85405"
                        zFract="0.2927025"/>
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                        id="a39"
                        x3="5.60405"
                        xFract="0.4993223"
                        y3="0.00237"
                        yFract="0.00028156"
                        z3="5.84876"
                        zFract="0.292438"/>
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                        id="a40"
                        x3="8.40924"
                        xFract="0.74926546"
                        y3="0.00567"
                        yFract="0.0006736"
                        z3="5.83854"
                        zFract="0.291927"/>
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                        id="a41"
                        x3="-0.00046"
                        xFract="-0.00004099"
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                        yFract="0.33318626"
                        z3="5.84044"
                        zFract="0.292022"/>
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                        id="a42"
                        x3="2.80019"
                        xFract="0.24949765"
                        y3="2.79177"
                        yFract="0.33166324"
                        z3="5.83387"
                        zFract="0.2916935"/>
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                        x3="5.60403"
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                        y3="2.80107"
                        yFract="0.33276808"
                        z3="5.84342"
                        zFract="0.292171"/>
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                        id="a44"
                        x3="8.41149"
                        xFract="0.74946593"
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                        yFract="0.3335391"
                        z3="5.83789"
                        zFract="0.2918945"/>
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                        x3="11.18479"
                        xFract="0.99656768"
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                        zFract="0.2916165"/>
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                        zFract="0.2920435"/>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
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                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" 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="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a64" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
               </bondArray>
               <formula concise="C4H9NO2Pt48">
                  <atomArray count="4 9 1 2 48" elementType="C H N O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9457.79230000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
