<?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">2022-09-18T14:50:04.000</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>
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                        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"
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                        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="1.40792072"
                        xFract="0.1254461"
                        y3="1.40309643"
                        yFract="0.16668834"
                        z3="3.9169754"
                        zFract="0.19584877"/>
                  <atom elementType="Pt"
                        id="a26"
                        x3="4.2110283"
                        xFract="0.37520371"
                        y3="1.40497648"
                        yFract="0.16691169"
                        z3="3.9052072"
                        zFract="0.19526036"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="7.02452328"
                        xFract="0.62588684"
                        y3="1.40444214"
                        yFract="0.16684821"
                        z3="3.908507"
                        zFract="0.19542535"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="9.82516544"
                        xFract="0.87542478"
                        y3="1.40196462"
                        yFract="0.16655388"
                        z3="3.9156492"
                        zFract="0.19578246"/>
                  <atom elementType="Pt"
                        id="a29"
                        x3="1.41023968"
                        xFract="0.12565272"
                        y3="4.20574748"
                        yFract="0.49964425"
                        z3="3.9107314"
                        zFract="0.19553657"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="4.23514316"
                        xFract="0.37735235"
                        y3="4.22914994"
                        yFract="0.50242447"
                        z3="3.9476904"
                        zFract="0.19738452"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="7.00458271"
                        xFract="0.62411013"
                        y3="4.23604647"
                        yFract="0.50324378"
                        z3="3.9504608"
                        zFract="0.19752304"/>
                  <atom elementType="Pt"
                        id="a32"
                        x3="9.8246697"
                        xFract="0.87538061"
                        y3="4.20799293"
                        yFract="0.49991101"
                        z3="3.9160108"
                        zFract="0.19580054"/>
                  <atom elementType="Pt"
                        id="a33"
                        x3="1.41114181"
                        xFract="0.1257331"
                        y3="7.01697434"
                        yFract="0.83361897"
                        z3="3.9134708"
                        zFract="0.19567354"/>
                  <atom elementType="Pt"
                        id="a34"
                        x3="4.23322139"
                        xFract="0.37718112"
                        y3="7.00165435"
                        yFract="0.83179895"
                        z3="3.9434688"
                        zFract="0.19717344"/>
                  <atom elementType="Pt"
                        id="a35"
                        x3="7.00094647"
                        xFract="0.62378614"
                        y3="6.99313182"
                        yFract="0.83078647"
                        z3="3.9499162"
                        zFract="0.19749581"/>
                  <atom elementType="Pt"
                        id="a36"
                        x3="9.82277498"
                        xFract="0.87521179"
                        y3="7.01551332"
                        yFract="0.8334454"
                        z3="3.9166022"
                        zFract="0.19583011"/>
                  <atom elementType="Pt"
                        id="a37"
                        x3="0.01100345"
                        xFract="0.00098041"
                        y3="0.00405992"
                        yFract="0.00048232"
                        z3="5.833398"
                        zFract="0.2916699"/>
                  <atom elementType="Pt"
                        id="a38"
                        x3="2.81906444"
                        xFract="0.25117937"
                        y3="0.00661732"
                        yFract="0.00078614"
                        z3="5.8368658"
                        zFract="0.29184329"/>
                  <atom elementType="Pt"
                        id="a39"
                        x3="5.62479322"
                        xFract="0.50117053"
                        y3="0.02690253"
                        yFract="0.00319603"
                        z3="5.833526"
                        zFract="0.2916763"/>
                  <atom elementType="Pt"
                        id="a40"
                        x3="8.43017251"
                        xFract="0.75113055"
                        y3="0.00548929"
                        yFract="0.00065213"
                        z3="5.8414224"
                        zFract="0.29207112"/>
                  <atom elementType="Pt"
                        id="a41"
                        x3="0.01321455"
                        xFract="0.00117742"
                        y3="2.80655465"
                        yFract="0.33341966"
                        z3="5.836111"
                        zFract="0.29180555"/>
                  <atom elementType="Pt"
                        id="a42"
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                        zFract="0.29171049"/>
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                        x3="8.43336678"
                        xFract="0.75141516"
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                        z3="5.837555"
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                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" 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 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" 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 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" 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 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C3H6OPt48">
                  <atomArray count="3 6 1 48" elementType="C H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9415.775500000009</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">504.0000</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 3 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">-333.00783509</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-332.96583892</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-332.98683700</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4023</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3932410E-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"/>
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                        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"/>
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                        id="a6"
                        x3="4.20874"
                        xFract="0.37499982"
                        y3="4.20874"
                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        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"/>
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                        id="a9"
                        x3="1.40291"
                        xFract="0.12499964"
                        y3="7.01457"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="4.20874"
                        xFract="0.37499982"
                        y3="7.01457"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="7.01457"
                        xFract="0.6250"
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                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="9.8204"
                        xFract="0.87500018"
                        y3="7.01457"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a14"
                        x3="2.80583"
                        xFract="0.25000018"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a15"
                        x3="5.61166"
                        xFract="0.50000036"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.099201"/>
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                        x3="8.41748"
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                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.099201"/>
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                        x3="0.0000"
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                        yFract="0.33333357"
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                        x3="2.80583"
                        xFract="0.25000018"
                        y3="2.80583"
                        yFract="0.33333357"
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                        zFract="0.099201"/>
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                        x3="0.0000"
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                        id="a22"
                        x3="2.80583"
                        xFract="0.25000018"
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                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a24"
                        x3="8.41748"
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                        yFract="0.66666714"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        id="a25"
                        x3="1.40723"
                        xFract="0.12538456"
                        y3="1.40285"
                        yFract="0.16665906"
                        z3="3.91526"
                        zFract="0.195763"/>
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                        id="a26"
                        x3="4.21214"
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                        y3="1.40303"
                        yFract="0.16668045"
                        z3="3.90835"
                        zFract="0.1954175"/>
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                        id="a27"
                        x3="7.02397"
                        xFract="0.62583754"
                        y3="1.40288"
                        yFract="0.16666263"
                        z3="3.90703"
                        zFract="0.1953515"/>
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                        id="a28"
                        x3="9.82389"
                        xFract="0.87531114"
                        y3="1.40155"
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                        z3="3.91511"
                        zFract="0.1957555"/>
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                        id="a29"
                        x3="1.40845"
                        xFract="0.12549326"
                        y3="4.20598"
                        yFract="0.49967187"
                        z3="3.91264"
                        zFract="0.195632"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="4.23167"
                        xFract="0.37704289"
                        y3="4.22851"
                        yFract="0.50234845"
                        z3="3.94866"
                        zFract="0.197433"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="6.9998"
                        xFract="0.62368399"
                        y3="4.23407"
                        yFract="0.50300898"
                        z3="3.95067"
                        zFract="0.1975335"/>
                  <atom elementType="Pt"
                        id="a32"
                        x3="9.82331"
                        xFract="0.87525946"
                        y3="4.20769"
                        yFract="0.49987502"
                        z3="3.9159"
                        zFract="0.195795"/>
                  <atom elementType="Pt"
                        id="a33"
                        x3="1.40839"
                        xFract="0.12548791"
                        y3="7.01643"
                        yFract="0.8335543"
                        z3="3.91268"
                        zFract="0.195634"/>
                  <atom elementType="Pt"
                        id="a34"
                        x3="4.23041"
                        xFract="0.37693062"
                        y3="6.99967"
                        yFract="0.83156321"
                        z3="3.94338"
                        zFract="0.197169"/>
                  <atom elementType="Pt"
                        id="a35"
                        x3="6.99932"
                        xFract="0.62364122"
                        y3="6.9900"
                        yFract="0.83041441"
                        z3="3.95089"
                        zFract="0.1975445"/>
                  <atom elementType="Pt"
                        id="a36"
                        x3="9.82124"
                        xFract="0.87507502"
                        y3="7.01675"
                        yFract="0.83359232"
                        z3="3.91735"
                        zFract="0.1958675"/>
                  <atom elementType="Pt"
                        id="a37"
                        x3="0.00993"
                        xFract="0.00088477"
                        y3="0.00211"
                        yFract="0.00025067"
                        z3="5.83495"
                        zFract="0.2917475"/>
                  <atom elementType="Pt"
                        id="a38"
                        x3="2.81675"
                        xFract="0.25097315"
                        y3="0.00361"
                        yFract="0.00042887"
                        z3="5.83734"
                        zFract="0.291867"/>
                  <atom elementType="Pt"
                        id="a39"
                        x3="5.62344"
                        xFract="0.50104996"
                        y3="0.02351"
                        yFract="0.002793"
                        z3="5.83465"
                        zFract="0.2917325"/>
                  <atom elementType="Pt"
                        id="a40"
                        x3="8.42614"
                        xFract="0.75077125"
                        y3="0.00581"
                        yFract="0.00069023"
                        z3="5.84263"
                        zFract="0.2921315"/>
                  <atom elementType="Pt"
                        id="a41"
                        x3="0.01065"
                        xFract="0.00094892"
                        y3="2.8032"
                        yFract="0.33302113"
                        z3="5.83314"
                        zFract="0.291657"/>
                  <atom elementType="Pt"
                        id="a42"
                        x3="2.81723"
                        xFract="0.25101592"
                        y3="2.80118"
                        yFract="0.33278115"
                        z3="5.83837"
                        zFract="0.2919185"/>
                  <atom elementType="Pt"
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                        x3="5.6201"
                        xFract="0.50075236"
                        y3="2.78248"
                        yFract="0.33055958"
                        z3="5.83443"
                        zFract="0.2917215"/>
                  <atom elementType="Pt"
                        id="a44"
                        x3="8.42959"
                        xFract="0.75107865"
                        y3="2.79979"
                        yFract="0.33261602"
                        z3="5.83593"
                        zFract="0.2917965"/>
                  <atom elementType="Pt"
                        id="a45"
                        x3="0.01303"
                        xFract="0.00116098"
                        y3="5.61316"
                        yFract="0.66684534"
                        z3="5.84021"
                        zFract="0.2920105"/>
                  <atom elementType="Pt"
                        id="a46"
                        x3="2.78102"
                        xFract="0.2477896"
                        y3="5.61189"
                        yFract="0.66669447"
                        z3="5.82217"
                        zFract="0.2911085"/>
                  <atom elementType="Pt"
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                        x3="5.71569"
                        xFract="0.50926946"
                        y3="5.62608"
                        yFract="0.66838024"
                        z3="6.02918"
                        zFract="0.301459"/>
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                        xFract="0.75500084"
                        y3="5.6088"
                        yFract="0.66632737"
                        z3="5.85329"
                        zFract="0.2926645"/>
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                        yFract="0.50253853"
                        z3="10.59969"
                        zFract="0.5299845"/>
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                        y3="5.98929"
                        yFract="0.71152972"
                        z3="10.29138"
                        zFract="0.514569"/>
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                        y3="5.36285"
                        yFract="0.63710843"
                        z3="11.15113"
                        zFract="0.5575565"/>
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                        y3="3.49627"
                        yFract="0.41535808"
                        z3="9.8614"
                        zFract="0.49307"/>
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                        xFract="0.66147675"
                        y3="4.36562"
                        yFract="0.51863716"
                        z3="8.37614"
                        zFract="0.418807"/>
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                        y3="3.17396"
                        yFract="0.37706754"
                        z3="8.20924"
                        zFract="0.410462"/>
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                        z3="10.3488"
                        zFract="0.51744"/>
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                        yFract="0.59376887"
                        z3="9.04249"
                        zFract="0.4521245"/>
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                        yFract="0.46992427"
                        z3="8.9051"
                        zFract="0.445255"/>
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                        xFract="0.45846538"
                        y3="5.72422"
                        yFract="0.68003931"
                        z3="8.08598"
                        zFract="0.404299"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a5 a9" order="S"/>
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                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" 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 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" 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 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" 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 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C3H6OPt48">
                  <atomArray count="3 6 1 48" elementType="C H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9415.775500000009</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
