<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-11T12:24:07.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.16509181"
                        xFract="0.13748379"
                        y3="0.67434562"
                        yFract="0.13748379"
                        z3="5.87296303"
                        zFract="0.24910445"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.56870377"
                        xFract="0.13647723"
                        y3="3.12756259"
                        yFract="0.63763914"
                        z3="6.06280476"
                        zFract="0.24983935"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99146335"
                        xFract="0.63763914"
                        y3="0.66940853"
                        yFract="0.13647723"
                        z3="6.06280476"
                        zFract="0.24983935"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40138077"
                        xFract="0.63737664"
                        y3="3.12627506"
                        yFract="0.63737664"
                        z3="6.23605872"
                        zFract="0.24983687"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.45719427"
                        xFract="0.28995516"
                        y3="1.42220396"
                        yFract="0.28995516"
                        z3="8.35345209"
                        zFract="0.35149751"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.84032131"
                        xFract="0.28983217"
                        y3="3.83106201"
                        yFract="0.78106673"
                        z3="8.52332469"
                        zFract="0.35149325"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.23489791"
                        xFract="0.78106673"
                        y3="1.42160071"
                        yFract="0.28983217"
                        z3="8.52332469"
                        zFract="0.35149325"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.66414514"
                        xFract="0.78638604"
                        y3="3.85715275"
                        yFract="0.78638604"
                        z3="8.75207356"
                        zFract="0.35386494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.17302594"
                        xFract="0.44101903"
                        y3="4.66224586"
                        yFract="0.95052628"
                        z3="9.5298548"
                        zFract="0.39010328"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.61947728"
                        xFract="0.95052628"
                        y3="2.16315865"
                        yFract="0.44101903"
                        z3="9.5298548"
                        zFract="0.39010328"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.05414711"
                        xFract="0.9504098"
                        y3="4.66167453"
                        yFract="0.9504098"
                        z3="9.70494427"
                        zFract="0.39005102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3Pt16">
                  <atomArray count="3 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.16509183"
                        xFract="0.13748379"
                        y3="0.67434563"
                        yFract="0.13748379"
                        z3="5.87296291"
                        zFract="0.24910445"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.56870375"
                        xFract="0.13647723"
                        y3="3.12756257"
                        yFract="0.63763914"
                        z3="6.06280469"
                        zFract="0.24983935"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99146332"
                        xFract="0.63763914"
                        y3="0.66940852"
                        yFract="0.13647723"
                        z3="6.06280469"
                        zFract="0.24983935"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40138077"
                        xFract="0.63737664"
                        y3="3.12627506"
                        yFract="0.63737664"
                        z3="6.23605865"
                        zFract="0.24983687"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.45719426"
                        xFract="0.28995516"
                        y3="1.42220396"
                        yFract="0.28995516"
                        z3="8.35345215"
                        zFract="0.35149751"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.8403213"
                        xFract="0.28983217"
                        y3="3.83106201"
                        yFract="0.78106673"
                        z3="8.52332471"
                        zFract="0.35149325"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.2348979"
                        xFract="0.78106673"
                        y3="1.42160071"
                        yFract="0.28983217"
                        z3="8.52332471"
                        zFract="0.35149325"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.66414514"
                        xFract="0.78638604"
                        y3="3.85715275"
                        yFract="0.78638604"
                        z3="8.75207356"
                        zFract="0.35386494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.17302593"
                        xFract="0.44101903"
                        y3="4.66224586"
                        yFract="0.95052628"
                        z3="9.52985492"
                        zFract="0.39010329"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.61947728"
                        xFract="0.95052628"
                        y3="2.16315864"
                        yFract="0.44101903"
                        z3="9.52985492"
                        zFract="0.39010329"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.05414711"
                        xFract="0.9504098"
                        y3="4.66167453"
                        yFract="0.9504098"
                        z3="9.70494422"
                        zFract="0.39005102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3Pt16">
                  <atomArray count="3 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">163.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Pt 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Pt H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">195.080 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 3</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>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
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                           yFract="0.83797868"
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                           y3="1.65775"
                           yFract="0.33797766"
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                           x3="7.10136"
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                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           y3="2.39348"
                           yFract="0.48797633"
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                           y3="4.84594"
                           yFract="0.98797735"
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                           y3="2.39348"
                           yFract="0.48797633"
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                           y3="4.84594"
                           yFract="0.98797735"
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                           y3="0.67435"
                           yFract="0.13748468"
                           z3="5.87296"
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                           x3="2.5687"
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                           y3="3.12756"
                           yFract="0.63763861"
                           z3="6.0628"
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                           xFract="0.6376384"
                           y3="0.66941"
                           yFract="0.13647753"
                           z3="6.0628"
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                           y3="3.12628"
                           yFract="0.63737765"
                           z3="6.23606"
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                           y3="1.4222"
                           yFract="0.28995435"
                           z3="8.35345"
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                           x3="3.84032"
                           xFract="0.28983214"
                           y3="3.83106"
                           yFract="0.78106632"
                           z3="8.52332"
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                           xFract="0.78106717"
                           y3="1.4216"
                           yFract="0.28983203"
                           z3="8.52332"
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                           x3="6.66415"
                           xFract="0.78638718"
                           y3="3.85715"
                           yFract="0.78638548"
                           z3="8.75207"
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                           xFract="0.44101933"
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                           yFract="0.95052712"
                           z3="9.52985"
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                           yFract="0.44101931"
                           z3="9.52985"
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                           y3="4.66167"
                           yFract="0.95040888"
                           z3="9.70494"
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                  <property dictRef="cml:molmass">
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                  </property>
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
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                           yFract="0.83797868"
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                           y3="1.65775"
                           yFract="0.33797766"
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                           y3="4.11021"
                           yFract="0.83797868"
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                           z3="8.75174"
                           zFract="0.35385051"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17304"
                           xFract="0.44102211"
                           y3="4.66224"
                           yFract="0.95052509"
                           z3="9.5298"
                           zFract="0.39010089"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61948"
                           xFract="0.95052459"
                           y3="2.16318"
                           yFract="0.44102338"
                           z3="9.5298"
                           zFract="0.39010088"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05414"
                           xFract="0.950409"
                           y3="4.66167"
                           yFract="0.95040888"
                           z3="9.70489"
                           zFract="0.39004871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16505"
                           xFract="0.137479"
                           y3="0.67432"
                           yFract="0.13747857"
                           z3="5.87296"
                           zFract="0.24910447"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56864"
                           xFract="0.13646216"
                           y3="3.1276"
                           yFract="0.63764677"
                           z3="6.0627"
                           zFract="0.24983494"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99147"
                           xFract="0.63764829"
                           y3="0.66933"
                           yFract="0.13646122"
                           z3="6.0627"
                           zFract="0.24983494"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40144"
                           xFract="0.63738356"
                           y3="3.12631"
                           yFract="0.63738376"
                           z3="6.23605"
                           zFract="0.24983628"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45707"
                           xFract="0.2899407"
                           y3="1.42213"
                           yFract="0.28994008"
                           z3="8.35271"
                           zFract="0.35146596"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84028"
                           xFract="0.28981593"
                           y3="3.83115"
                           yFract="0.78108467"
                           z3="8.52235"
                           zFract="0.3514512"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23495"
                           xFract="0.78108414"
                           y3="1.42152"
                           yFract="0.28981572"
                           z3="8.52235"
                           zFract="0.35145121"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6642"
                           xFract="0.78639297"
                           y3="3.85718"
                           yFract="0.7863916"
                           z3="8.75075"
                           zFract="0.35380769"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17309"
                           xFract="0.44103196"
                           y3="4.66223"
                           yFract="0.95052305"
                           z3="9.52962"
                           zFract="0.39009301"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61949"
                           xFract="0.95052128"
                           y3="2.16323"
                           yFract="0.44103358"
                           z3="9.52962"
                           zFract="0.39009301"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.0541"
                           xFract="0.95040396"
                           y3="4.66165"
                           yFract="0.9504048"
                           z3="9.70474"
                           zFract="0.39004237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16498"
                           xFract="0.13747069"
                           y3="0.67428"
                           yFract="0.13747041"
                           z3="5.87295"
                           zFract="0.24910428"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56854"
                           xFract="0.13643839"
                           y3="3.12766"
                           yFract="0.637659"
                           z3="6.06255"
                           zFract="0.24982865"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99147"
                           xFract="0.63765946"
                           y3="0.66922"
                           yFract="0.13643879"
                           z3="6.06255"
                           zFract="0.24982864"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40152"
                           xFract="0.63739263"
                           y3="3.12636"
                           yFract="0.63739396"
                           z3="6.23605"
                           zFract="0.249836"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45689"
                           xFract="0.28991904"
                           y3="1.42203"
                           yFract="0.28991969"
                           z3="8.35159"
                           zFract="0.3514183"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84022"
                           xFract="0.28979212"
                           y3="3.83128"
                           yFract="0.78111117"
                           z3="8.5209"
                           zFract="0.35138865"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23504"
                           xFract="0.78111223"
                           y3="1.4214"
                           yFract="0.28979125"
                           z3="8.5209"
                           zFract="0.35138864"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66428"
                           xFract="0.78640204"
                           y3="3.85723"
                           yFract="0.78640179"
                           z3="8.74876"
                           zFract="0.3537216"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17319"
                           xFract="0.44105371"
                           y3="4.66219"
                           yFract="0.95051489"
                           z3="9.52926"
                           zFract="0.39007729"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61952"
                           xFract="0.95051643"
                           y3="2.16333"
                           yFract="0.44105396"
                           z3="9.52926"
                           zFract="0.39007726"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05403"
                           xFract="0.95039565"
                           y3="4.66161"
                           yFract="0.95039664"
                           z3="9.70444"
                           zFract="0.39002969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16484"
                           xFract="0.13745406"
                           y3="0.6742"
                           yFract="0.1374541"
                           z3="5.87294"
                           zFract="0.24910434"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56835"
                           xFract="0.13639261"
                           y3="3.12778"
                           yFract="0.63768346"
                           z3="6.06224"
                           zFract="0.2498156"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99148"
                           xFract="0.63768357"
                           y3="0.6690"
                           yFract="0.13639394"
                           z3="6.06224"
                           zFract="0.24981558"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40169"
                           xFract="0.63741354"
                           y3="3.12645"
                           yFract="0.63741231"
                           z3="6.23603"
                           zFract="0.24983455"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45652"
                           xFract="0.28987496"
                           y3="1.42182"
                           yFract="0.28987688"
                           z3="8.34936"
                           zFract="0.35132345"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8401"
                           xFract="0.28974349"
                           y3="3.83155"
                           yFract="0.78116622"
                           z3="8.51798"
                           zFract="0.35126266"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23521"
                           xFract="0.78116564"
                           y3="1.42117"
                           yFract="0.28974436"
                           z3="8.51798"
                           zFract="0.35126265"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66443"
                           xFract="0.78641941"
                           y3="3.85732"
                           yFract="0.78642014"
                           z3="8.74479"
                           zFract="0.35354991"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17339"
                           xFract="0.44109516"
                           y3="4.66213"
                           yFract="0.95050266"
                           z3="9.52854"
                           zFract="0.39004581"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61956"
                           xFract="0.95050319"
                           y3="2.16353"
                           yFract="0.44109474"
                           z3="9.52854"
                           zFract="0.39004581"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05389"
                           xFract="0.95037903"
                           y3="4.66153"
                           yFract="0.95038033"
                           z3="9.70383"
                           zFract="0.39000388"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16484"
                           xFract="0.13745406"
                           y3="0.6742"
                           yFract="0.1374541"
                           z3="5.87264"
                           zFract="0.24909141"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5684"
                           xFract="0.13640653"
                           y3="3.12773"
                           yFract="0.63767327"
                           z3="6.0619"
                           zFract="0.24980089"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99146"
                           xFract="0.63767394"
                           y3="0.66906"
                           yFract="0.13640617"
                           z3="6.0619"
                           zFract="0.24980088"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40167"
                           xFract="0.63741102"
                           y3="3.12644"
                           yFract="0.63741027"
                           z3="6.23573"
                           zFract="0.24982168"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45627"
                           xFract="0.28984599"
                           y3="1.42167"
                           yFract="0.2898463"
                           z3="8.34897"
                           zFract="0.35130752"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84018"
                           xFract="0.28975357"
                           y3="3.83159"
                           yFract="0.78117437"
                           z3="8.51765"
                           zFract="0.35124816"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23528"
                           xFract="0.78117396"
                           y3="1.42121"
                           yFract="0.28975251"
                           z3="8.51765"
                           zFract="0.35124818"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66441"
                           xFract="0.78641689"
                           y3="3.85731"
                           yFract="0.7864181"
                           z3="8.74407"
                           zFract="0.35351893"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17347"
                           xFract="0.44111133"
                           y3="4.66211"
                           yFract="0.95049858"
                           z3="9.52815"
                           zFract="0.39002881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61958"
                           xFract="0.95049759"
                           y3="2.16362"
                           yFract="0.44111309"
                           z3="9.52815"
                           zFract="0.3900288"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05384"
                           xFract="0.95037323"
                           y3="4.6615"
                           yFract="0.95037422"
                           z3="9.70346"
                           zFract="0.3899881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16487"
                           xFract="0.13745734"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.87173"
                           zFract="0.24905207"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56854"
                           xFract="0.13644448"
                           y3="3.1276"
                           yFract="0.63764677"
                           z3="6.06086"
                           zFract="0.24975588"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99142"
                           xFract="0.63764758"
                           y3="0.66925"
                           yFract="0.13644491"
                           z3="6.06086"
                           zFract="0.24975586"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40162"
                           xFract="0.63740421"
                           y3="3.12642"
                           yFract="0.63740619"
                           z3="6.23482"
                           zFract="0.24978261"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45552"
                           xFract="0.28975708"
                           y3="1.42124"
                           yFract="0.28975863"
                           z3="8.34781"
                           zFract="0.35126015"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8404"
                           xFract="0.28978129"
                           y3="3.8317"
                           yFract="0.7811968"
                           z3="8.51665"
                           zFract="0.35120429"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23549"
                           xFract="0.78119686"
                           y3="1.42135"
                           yFract="0.28978106"
                           z3="8.51665"
                           zFract="0.3512043"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66436"
                           xFract="0.7864111"
                           y3="3.85728"
                           yFract="0.78641198"
                           z3="8.74193"
                           zFract="0.35342685"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17372"
                           xFract="0.44116365"
                           y3="4.66203"
                           yFract="0.95048227"
                           z3="9.52698"
                           zFract="0.38997783"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61963"
                           xFract="0.95048104"
                           y3="2.16387"
                           yFract="0.44116406"
                           z3="9.52698"
                           zFract="0.38997785"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05368"
                           xFract="0.95035409"
                           y3="4.66141"
                           yFract="0.95035587"
                           z3="9.70234"
                           zFract="0.38994038"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16493"
                           xFract="0.1374649"
                           y3="0.67425"
                           yFract="0.1374643"
                           z3="5.8699"
                           zFract="0.24897296"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56883"
                           xFract="0.13652317"
                           y3="3.12733"
                           yFract="0.63759172"
                           z3="6.0588"
                           zFract="0.24966671"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99133"
                           xFract="0.63759307"
                           y3="0.66963"
                           yFract="0.13652238"
                           z3="6.0588"
                           zFract="0.2496667"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40153"
                           xFract="0.63739439"
                           y3="3.12636"
                           yFract="0.63739396"
                           z3="6.23299"
                           zFract="0.24970404"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45403"
                           xFract="0.28958202"
                           y3="1.42037"
                           yFract="0.28958126"
                           z3="8.34549"
                           zFract="0.35116538"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84085"
                           xFract="0.2898385"
                           y3="3.83192"
                           yFract="0.78124165"
                           z3="8.51465"
                           zFract="0.35111654"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2359"
                           xFract="0.78124091"
                           y3="1.42163"
                           yFract="0.28983814"
                           z3="8.51465"
                           zFract="0.35111656"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66425"
                           xFract="0.78639876"
                           y3="3.85721"
                           yFract="0.78639771"
                           z3="8.73764"
                           zFract="0.35324228"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17421"
                           xFract="0.44126652"
                           y3="4.66187"
                           yFract="0.95044965"
                           z3="9.52463"
                           zFract="0.38987547"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61974"
                           xFract="0.9504497"
                           y3="2.16437"
                           yFract="0.441266"
                           z3="9.52463"
                           zFract="0.38987547"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05337"
                           xFract="0.95031858"
                           y3="4.66122"
                           yFract="0.95031713"
                           z3="9.7001"
                           zFract="0.38984491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16505"
                           xFract="0.137479"
                           y3="0.67432"
                           yFract="0.13747857"
                           z3="5.86886"
                           zFract="0.2489277"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56885"
                           xFract="0.13653584"
                           y3="3.12724"
                           yFract="0.63757337"
                           z3="6.0581"
                           zFract="0.24963661"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99126"
                           xFract="0.63757461"
                           y3="0.66969"
                           yFract="0.13653462"
                           z3="6.0581"
                           zFract="0.24963661"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40151"
                           xFract="0.63739187"
                           y3="3.12635"
                           yFract="0.63739192"
                           z3="6.23189"
                           zFract="0.24965668"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45411"
                           xFract="0.28959109"
                           y3="1.42042"
                           yFract="0.28959145"
                           z3="8.34515"
                           zFract="0.35115043"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84045"
                           xFract="0.2898338"
                           y3="3.83127"
                           yFract="0.78110913"
                           z3="8.51468"
                           zFract="0.35111988"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23514"
                           xFract="0.7811096"
                           y3="1.4216"
                           yFract="0.28983203"
                           z3="8.51468"
                           zFract="0.3511199"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66458"
                           xFract="0.78643781"
                           y3="3.8574"
                           yFract="0.78643645"
                           z3="8.73749"
                           zFract="0.35323466"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17447"
                           xFract="0.44132061"
                           y3="4.66179"
                           yFract="0.95043334"
                           z3="9.52338"
                           zFract="0.38982101"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.6198"
                           xFract="0.95043289"
                           y3="2.16464"
                           yFract="0.44132104"
                           z3="9.52338"
                           zFract="0.38982101"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05324"
                           xFract="0.95030271"
                           y3="4.66115"
                           yFract="0.95030286"
                           z3="9.69854"
                           zFract="0.3897781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16532"
                           xFract="0.13751048"
                           y3="0.67448"
                           yFract="0.13751119"
                           z3="5.86661"
                           zFract="0.24882974"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56889"
                           xFract="0.13656221"
                           y3="3.12705"
                           yFract="0.63753463"
                           z3="6.05661"
                           zFract="0.24957256"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99112"
                           xFract="0.63753564"
                           y3="0.66983"
                           yFract="0.13656316"
                           z3="6.05661"
                           zFract="0.24957253"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40147"
                           xFract="0.63738683"
                           y3="3.12633"
                           yFract="0.63738784"
                           z3="6.22952"
                           zFract="0.24955464"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45427"
                           xFract="0.28961023"
                           y3="1.42051"
                           yFract="0.2896098"
                           z3="8.34443"
                           zFract="0.35111883"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83958"
                           xFract="0.28982218"
                           y3="3.82987"
                           yFract="0.78082371"
                           z3="8.51473"
                           zFract="0.35112647"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2335"
                           xFract="0.78082475"
                           y3="1.42155"
                           yFract="0.28982183"
                           z3="8.51473"
                           zFract="0.35112646"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6653"
                           xFract="0.78652244"
                           y3="3.85782"
                           yFract="0.78652208"
                           z3="8.73718"
                           zFract="0.35321875"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17503"
                           xFract="0.44143586"
                           y3="4.66163"
                           yFract="0.95040072"
                           z3="9.52069"
                           zFract="0.3897038"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61994"
                           xFract="0.95040077"
                           y3="2.1652"
                           yFract="0.44143521"
                           z3="9.52069"
                           zFract="0.38970381"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05297"
                           xFract="0.95027123"
                           y3="4.66099"
                           yFract="0.95027024"
                           z3="9.69517"
                           zFract="0.38963376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16527"
                           xFract="0.13750469"
                           y3="0.67445"
                           yFract="0.13750507"
                           z3="5.86703"
                           zFract="0.24884802"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56889"
                           xFract="0.13655815"
                           y3="3.12709"
                           yFract="0.63754279"
                           z3="6.05689"
                           zFract="0.24958457"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99114"
                           xFract="0.63754222"
                           y3="0.6698"
                           yFract="0.13655704"
                           z3="6.05689"
                           zFract="0.24958459"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40148"
                           xFract="0.6373886"
                           y3="3.12633"
                           yFract="0.63738784"
                           z3="6.22995"
                           zFract="0.24957315"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45424"
                           xFract="0.28960595"
                           y3="1.4205"
                           yFract="0.28960776"
                           z3="8.34457"
                           zFract="0.35112496"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83974"
                           xFract="0.28982406"
                           y3="3.83013"
                           yFract="0.78087671"
                           z3="8.51472"
                           zFract="0.35112522"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2338"
                           xFract="0.78087677"
                           y3="1.42156"
                           yFract="0.28982387"
                           z3="8.51472"
                           zFract="0.35112522"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66516"
                           xFract="0.78650581"
                           y3="3.85774"
                           yFract="0.78650577"
                           z3="8.73724"
                           zFract="0.35322183"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17493"
                           xFract="0.44141513"
                           y3="4.66166"
                           yFract="0.95040684"
                           z3="9.52118"
                           zFract="0.38972514"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61992"
                           xFract="0.95040739"
                           y3="2.1651"
                           yFract="0.44141483"
                           z3="9.52118"
                           zFract="0.38972514"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05302"
                           xFract="0.95027702"
                           y3="4.66102"
                           yFract="0.95027636"
                           z3="9.69579"
                           zFract="0.38966031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16513"
                           xFract="0.13748807"
                           y3="0.67437"
                           yFract="0.13748876"
                           z3="5.86701"
                           zFract="0.24884765"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56883"
                           xFract="0.13652926"
                           y3="3.12727"
                           yFract="0.63757949"
                           z3="6.05704"
                           zFract="0.24959092"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99127"
                           xFract="0.63757841"
                           y3="0.66967"
                           yFract="0.13653054"
                           z3="6.05704"
                           zFract="0.24959092"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40145"
                           xFract="0.63738533"
                           y3="3.12631"
                           yFract="0.63738376"
                           z3="6.22977"
                           zFract="0.2495655"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45427"
                           xFract="0.28961023"
                           y3="1.42051"
                           yFract="0.2896098"
                           z3="8.3443"
                           zFract="0.35111323"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83987"
                           xFract="0.28986329"
                           y3="3.82997"
                           yFract="0.78084409"
                           z3="8.51458"
                           zFract="0.35111909"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23373"
                           xFract="0.78084409"
                           y3="1.42176"
                           yFract="0.28986465"
                           z3="8.51458"
                           zFract="0.35111907"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66434"
                           xFract="0.78640858"
                           y3="3.85727"
                           yFract="0.78640994"
                           z3="8.73788"
                           zFract="0.3532523"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.1750"
                           xFract="0.44143563"
                           y3="4.66158"
                           yFract="0.95039053"
                           z3="9.52032"
                           zFract="0.389688"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61988"
                           xFract="0.95038914"
                           y3="2.16521"
                           yFract="0.44143725"
                           z3="9.52032"
                           zFract="0.389688"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05302"
                           xFract="0.95027702"
                           y3="4.66102"
                           yFract="0.95027636"
                           z3="9.69494"
                           zFract="0.38962367"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Pt16">
                     <atomArray count="3 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-78.00736782</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-77.98762401</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-78.00078655</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.6632</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1417241E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86416"
                        xFract="0.33797839"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.39371"
                        zFract="0.04999987"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27303"
                        xFract="0.33797824"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.5668"
                        zFract="0.04999982"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69249"
                        xFract="0.83797857"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.5668"
                        zFract="0.04999983"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10136"
                        xFract="0.83797842"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.73989"
                        zFract="0.04999977"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13531"
                        xFract="0.48797744"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.81699"
                        zFract="0.15000021"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54418"
                        xFract="0.48797729"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="3.99008"
                        zFract="0.15000016"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96364"
                        xFract="0.98797762"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.99008"
                        zFract="0.15000017"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37251"
                        xFract="0.98797747"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="4.16317"
                        zFract="0.15000011"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.16513"
                        xFract="0.13748807"
                        y3="0.67437"
                        yFract="0.13748876"
                        z3="5.86701"
                        zFract="0.24884765"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.56883"
                        xFract="0.13652926"
                        y3="3.12727"
                        yFract="0.63757949"
                        z3="6.05704"
                        zFract="0.24959092"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99127"
                        xFract="0.63757841"
                        y3="0.66967"
                        yFract="0.13653054"
                        z3="6.05704"
                        zFract="0.24959092"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40145"
                        xFract="0.63738533"
                        y3="3.12631"
                        yFract="0.63738376"
                        z3="6.22977"
                        zFract="0.2495655"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.45427"
                        xFract="0.28961023"
                        y3="1.42051"
                        yFract="0.2896098"
                        z3="8.3443"
                        zFract="0.35111323"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.83987"
                        xFract="0.28986329"
                        y3="3.82997"
                        yFract="0.78084409"
                        z3="8.51458"
                        zFract="0.35111909"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.23373"
                        xFract="0.78084409"
                        y3="1.42176"
                        yFract="0.28986465"
                        z3="8.51458"
                        zFract="0.35111907"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.66434"
                        xFract="0.78640858"
                        y3="3.85727"
                        yFract="0.78640994"
                        z3="8.73788"
                        zFract="0.3532523"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.1750"
                        xFract="0.44143563"
                        y3="4.66158"
                        yFract="0.95039053"
                        z3="9.52032"
                        zFract="0.389688"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.61988"
                        xFract="0.95038914"
                        y3="2.16521"
                        yFract="0.44143725"
                        z3="9.52032"
                        zFract="0.389688"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.05302"
                        xFract="0.95027702"
                        y3="4.66102"
                        yFract="0.95027636"
                        z3="9.69494"
                        zFract="0.38962367"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3Pt16">
                  <atomArray count="3 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
