<?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">2025-04-11T15:15:37.000</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="1.16513435"
                        xFract="0.13748881"
                        y3="0.67437024"
                        yFract="0.13748881"
                        z3="5.86700606"
                        zFract="0.24884747"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.56883463"
                        xFract="0.1365302"
                        y3="3.12726879"
                        yFract="0.63757924"
                        z3="6.05703582"
                        zFract="0.24959073"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99127377"
                        xFract="0.63757924"
                        y3="0.66966834"
                        yFract="0.1365302"
                        z3="6.05703582"
                        zFract="0.24959073"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40144704"
                        xFract="0.63738446"
                        y3="3.12631341"
                        yFract="0.63738446"
                        z3="6.22976924"
                        zFract="0.24956547"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.45427348"
                        xFract="0.2896105"
                        y3="1.42051344"
                        yFract="0.2896105"
                        z3="8.34429808"
                        zFract="0.35111313"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.83987427"
                        xFract="0.28986399"
                        y3="3.82997053"
                        yFract="0.7808442"
                        z3="8.51458497"
                        zFract="0.35111929"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.23372879"
                        xFract="0.7808442"
                        y3="1.42175678"
                        yFract="0.28986399"
                        z3="8.51458497"
                        zFract="0.35111929"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.66433929"
                        xFract="0.78640895"
                        y3="3.85726512"
                        yFract="0.78640895"
                        z3="8.73788322"
                        zFract="0.35325245"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.17500419"
                        xFract="0.44143646"
                        y3="4.66157913"
                        yFract="0.95039035"
                        z3="9.52032226"
                        zFract="0.38968809"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.61988458"
                        xFract="0.95039035"
                        y3="2.16520611"
                        yFract="0.44143646"
                        z3="9.52032226"
                        zFract="0.38968809"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.05301713"
                        xFract="0.95027646"
                        y3="4.66102051"
                        yFract="0.95027646"
                        z3="9.69493852"
                        zFract="0.38962361"/>
               </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="1.16513434"
                        xFract="0.13748881"
                        y3="0.67437023"
                        yFract="0.13748881"
                        z3="5.86700601"
                        zFract="0.24884747"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.56883462"
                        xFract="0.1365302"
                        y3="3.12726877"
                        yFract="0.63757924"
                        z3="6.0570358"
                        zFract="0.24959073"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99127375"
                        xFract="0.63757924"
                        y3="0.66966835"
                        yFract="0.1365302"
                        z3="6.0570358"
                        zFract="0.24959073"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40144708"
                        xFract="0.63738446"
                        y3="3.12631343"
                        yFract="0.63738446"
                        z3="6.22976933"
                        zFract="0.24956547"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.45427346"
                        xFract="0.2896105"
                        y3="1.42051342"
                        yFract="0.2896105"
                        z3="8.34429803"
                        zFract="0.35111313"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.83987428"
                        xFract="0.28986399"
                        y3="3.82997053"
                        yFract="0.7808442"
                        z3="8.51458488"
                        zFract="0.35111929"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.2337288"
                        xFract="0.7808442"
                        y3="1.42175679"
                        yFract="0.28986399"
                        z3="8.51458488"
                        zFract="0.35111929"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.66433933"
                        xFract="0.78640895"
                        y3="3.85726515"
                        yFract="0.78640895"
                        z3="8.73788324"
                        zFract="0.35325245"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.17500422"
                        xFract="0.44143646"
                        y3="4.66157915"
                        yFract="0.95039035"
                        z3="9.52032238"
                        zFract="0.3896881"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.61988461"
                        xFract="0.95039035"
                        y3="2.16520613"
                        yFract="0.44143646"
                        z3="9.52032238"
                        zFract="0.3896881"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.0530171"
                        xFract="0.95027646"
                        y3="4.66102049"
                        yFract="0.95027646"
                        z3="9.69493864"
                        zFract="0.38962361"/>
               </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">162.0220</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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
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                           yFract="0.83797868"
                           z3="1.5668"
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                           y3="1.65775"
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                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
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                           y3="2.39348"
                           yFract="0.48797633"
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                           yFract="0.63757949"
                           z3="6.05704"
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                           y3="0.66967"
                           yFract="0.13653054"
                           z3="6.05704"
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                           y3="3.12631"
                           yFract="0.63738376"
                           z3="6.22977"
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                           yFract="0.2896098"
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                           y3="1.42176"
                           yFract="0.28986465"
                           z3="8.51458"
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                           yFract="0.78640994"
                           z3="8.73788"
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                           z3="9.52032"
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                  </formula>
                  <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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                           y3="1.65775"
                           yFract="0.33797766"
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                           yFract="0.83797868"
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                           yFract="0.33797766"
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                           yFract="0.83797868"
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                           yFract="0.28959961"
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                           zFract="0.35110837"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83986"
                           xFract="0.2898473"
                           y3="3.83011"
                           yFract="0.78087264"
                           z3="8.5145"
                           zFract="0.35111545"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23384"
                           xFract="0.78087166"
                           y3="1.42168"
                           yFract="0.28984834"
                           z3="8.5145"
                           zFract="0.35111545"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66435"
                           xFract="0.78641035"
                           y3="3.85727"
                           yFract="0.78640994"
                           z3="8.73705"
                           zFract="0.35321649"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17501"
                           xFract="0.44143943"
                           y3="4.66156"
                           yFract="0.95038645"
                           z3="9.52033"
                           zFract="0.38968844"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61987"
                           xFract="0.95038636"
                           y3="2.16522"
                           yFract="0.44143929"
                           z3="9.52033"
                           zFract="0.38968844"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.0530"
                           xFract="0.9502745"
                           y3="4.66101"
                           yFract="0.95027432"
                           z3="9.69493"
                           zFract="0.3896233"/>
                  </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="1.16511"
                           xFract="0.13748555"
                           y3="0.67436"
                           yFract="0.13748672"
                           z3="5.86627"
                           zFract="0.24881582"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56894"
                           xFract="0.1365355"
                           y3="3.1274"
                           yFract="0.63760599"
                           z3="6.05589"
                           zFract="0.24954085"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99144"
                           xFract="0.63760643"
                           y3="0.66969"
                           yFract="0.13653462"
                           z3="6.05589"
                           zFract="0.24954086"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40143"
                           xFract="0.63738281"
                           y3="3.1263"
                           yFract="0.63738173"
                           z3="6.22847"
                           zFract="0.24950952"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45388"
                           xFract="0.28956363"
                           y3="1.42029"
                           yFract="0.28956495"
                           z3="8.34383"
                           zFract="0.35109433"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83981"
                           xFract="0.28979784"
                           y3="3.83051"
                           yFract="0.78095419"
                           z3="8.51425"
                           zFract="0.35110419"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23417"
                           xFract="0.78095539"
                           y3="1.42143"
                           yFract="0.28979737"
                           z3="8.51425"
                           zFract="0.35110418"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66439"
                           xFract="0.78641539"
                           y3="3.85729"
                           yFract="0.78641402"
                           z3="8.73457"
                           zFract="0.35310943"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17503"
                           xFract="0.44144906"
                           y3="4.6615"
                           yFract="0.95037422"
                           z3="9.52036"
                           zFract="0.38968977"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61982"
                           xFract="0.95037244"
                           y3="2.16527"
                           yFract="0.44144949"
                           z3="9.52036"
                           zFract="0.38968979"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05293"
                           xFract="0.95026619"
                           y3="4.66097"
                           yFract="0.95026616"
                           z3="9.69489"
                           zFract="0.38962183"/>
                  </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="1.16508"
                           xFract="0.13748227"
                           y3="0.67434"
                           yFract="0.13748264"
                           z3="5.86517"
                           zFract="0.2487685"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56909"
                           xFract="0.13654171"
                           y3="3.1276"
                           yFract="0.63764677"
                           z3="6.05417"
                           zFract="0.24946599"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99169"
                           xFract="0.63764656"
                           y3="0.66973"
                           yFract="0.13654277"
                           z3="6.05417"
                           zFract="0.24946598"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40139"
                           xFract="0.63737777"
                           y3="3.12628"
                           yFract="0.63737765"
                           z3="6.22652"
                           zFract="0.24942558"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45329"
                           xFract="0.28949386"
                           y3="1.41995"
                           yFract="0.28949563"
                           z3="8.34313"
                           zFract="0.35106622"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83972"
                           xFract="0.28969865"
                           y3="3.83133"
                           yFract="0.78112137"
                           z3="8.51374"
                           zFract="0.35108119"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23483"
                           xFract="0.78112182"
                           y3="1.42094"
                           yFract="0.28969747"
                           z3="8.51374"
                           zFract="0.3510812"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66446"
                           xFract="0.7864237"
                           y3="3.85733"
                           yFract="0.78642218"
                           z3="8.7296"
                           zFract="0.35289491"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17506"
                           xFract="0.44146757"
                           y3="4.66137"
                           yFract="0.95034771"
                           z3="9.52041"
                           zFract="0.38969204"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61973"
                           xFract="0.95034739"
                           y3="2.16536"
                           yFract="0.44146784"
                           z3="9.52041"
                           zFract="0.38969205"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.0528"
                           xFract="0.95025031"
                           y3="4.6609"
                           yFract="0.95025189"
                           z3="9.69483"
                           zFract="0.38961969"/>
                  </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="1.16502"
                           xFract="0.13747573"
                           y3="0.6743"
                           yFract="0.13747449"
                           z3="5.86296"
                           zFract="0.24867344"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5694"
                           xFract="0.13655589"
                           y3="3.1280"
                           yFract="0.63772832"
                           z3="6.05072"
                           zFract="0.24931582"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99219"
                           xFract="0.63772784"
                           y3="0.6698"
                           yFract="0.13655704"
                           z3="6.05072"
                           zFract="0.24931581"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40133"
                           xFract="0.63737021"
                           y3="3.12625"
                           yFract="0.63737153"
                           z3="6.22262"
                           zFract="0.24925764"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45212"
                           xFract="0.2893571"
                           y3="1.41926"
                           yFract="0.28935495"
                           z3="8.34173"
                           zFract="0.35101001"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83953"
                           xFract="0.28949953"
                           y3="3.83296"
                           yFract="0.78145369"
                           z3="8.51273"
                           zFract="0.35103566"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23615"
                           xFract="0.78145369"
                           y3="1.41997"
                           yFract="0.28949971"
                           z3="8.51273"
                           zFract="0.35103565"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6646"
                           xFract="0.78644033"
                           y3="3.85741"
                           yFract="0.78643849"
                           z3="8.71966"
                           zFract="0.35246586"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17513"
                           xFract="0.44150533"
                           y3="4.66112"
                           yFract="0.95029674"
                           z3="9.52051"
                           zFract="0.38969655"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61954"
                           xFract="0.95029552"
                           y3="2.16554"
                           yFract="0.44150453"
                           z3="9.52051"
                           zFract="0.38969658"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05255"
                           xFract="0.95022135"
                           y3="4.66075"
                           yFract="0.95022131"
                           z3="9.6947"
                           zFract="0.38961497"/>
                  </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="1.16503"
                           xFract="0.13747648"
                           y3="0.67431"
                           yFract="0.13747653"
                           z3="5.8635"
                           zFract="0.24869668"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56933"
                           xFract="0.13655367"
                           y3="3.1279"
                           yFract="0.63770793"
                           z3="6.05157"
                           zFract="0.2493528"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99207"
                           xFract="0.63770866"
                           y3="0.66978"
                           yFract="0.13655296"
                           z3="6.05157"
                           zFract="0.2493528"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40135"
                           xFract="0.63737374"
                           y3="3.12625"
                           yFract="0.63737153"
                           z3="6.22358"
                           zFract="0.24929898"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4524"
                           xFract="0.28938933"
                           y3="1.41943"
                           yFract="0.28938961"
                           z3="8.34207"
                           zFract="0.35102367"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83957"
                           xFract="0.28954722"
                           y3="3.83256"
                           yFract="0.78137214"
                           z3="8.51298"
                           zFract="0.35104694"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23583"
                           xFract="0.78137274"
                           y3="1.42021"
                           yFract="0.28954864"
                           z3="8.51298"
                           zFract="0.35104691"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66456"
                           xFract="0.78643529"
                           y3="3.85739"
                           yFract="0.78643441"
                           z3="8.7221"
                           zFract="0.3525712"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17511"
                           xFract="0.4414957"
                           y3="4.66118"
                           yFract="0.95030898"
                           z3="9.52048"
                           zFract="0.38969522"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61959"
                           xFract="0.95030843"
                           y3="2.1655"
                           yFract="0.44149638"
                           z3="9.52048"
                           zFract="0.38969522"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05261"
                           xFract="0.9502279"
                           y3="4.66079"
                           yFract="0.95022946"
                           z3="9.69473"
                           zFract="0.38961605"/>
                  </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="1.16524"
                           xFract="0.13750142"
                           y3="0.67443"
                           yFract="0.13750099"
                           z3="5.86282"
                           zFract="0.24866662"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57023"
                           xFract="0.13675441"
                           y3="3.12749"
                           yFract="0.63762434"
                           z3="6.05125"
                           zFract="0.24933726"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99216"
                           xFract="0.63762403"
                           y3="0.67077"
                           yFract="0.1367548"
                           z3="6.05125"
                           zFract="0.24933726"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40094"
                           xFract="0.63732462"
                           y3="3.12602"
                           yFract="0.63732464"
                           z3="6.2234"
                           zFract="0.24929265"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45292"
                           xFract="0.28945079"
                           y3="1.41973"
                           yFract="0.28945077"
                           z3="8.34114"
                           zFract="0.35098174"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83937"
                           xFract="0.28959413"
                           y3="3.83175"
                           yFract="0.78120699"
                           z3="8.51193"
                           zFract="0.35100344"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23502"
                           xFract="0.78120721"
                           y3="1.42043"
                           yFract="0.28959349"
                           z3="8.51193"
                           zFract="0.35100344"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66495"
                           xFract="0.78648087"
                           y3="3.85762"
                           yFract="0.7864813"
                           z3="8.71952"
                           zFract="0.35245858"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17528"
                           xFract="0.4415481"
                           y3="4.66096"
                           yFract="0.95026412"
                           z3="9.51953"
                           zFract="0.38965415"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61949"
                           xFract="0.95026434"
                           y3="2.16576"
                           yFract="0.44154939"
                           z3="9.51953"
                           zFract="0.38965413"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05231"
                           xFract="0.95019314"
                           y3="4.66061"
                           yFract="0.95019277"
                           z3="9.69371"
                           zFract="0.38957314"/>
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                  <bondArray>
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                     <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.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="1.16553"
                           xFract="0.13753542"
                           y3="0.6746"
                           yFract="0.13753565"
                           z3="5.86182"
                           zFract="0.24862248"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57154"
                           xFract="0.13704693"
                           y3="3.12689"
                           yFract="0.63750201"
                           z3="6.0508"
                           zFract="0.24931532"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9923"
                           xFract="0.63750355"
                           y3="0.6722"
                           yFract="0.13704635"
                           z3="6.0508"
                           zFract="0.2493153"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40035"
                           xFract="0.63725485"
                           y3="3.12568"
                           yFract="0.63725532"
                           z3="6.22314"
                           zFract="0.24928352"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45367"
                           xFract="0.28953971"
                           y3="1.42016"
                           yFract="0.28953844"
                           z3="8.3398"
                           zFract="0.35092133"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83907"
                           xFract="0.28965991"
                           y3="3.83058"
                           yFract="0.78096846"
                           z3="8.51041"
                           zFract="0.35094048"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23386"
                           xFract="0.78096863"
                           y3="1.42076"
                           yFract="0.28966077"
                           z3="8.51041"
                           zFract="0.35094047"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66551"
                           xFract="0.78654737"
                           y3="3.85794"
                           yFract="0.78654654"
                           z3="8.71581"
                           zFract="0.35229666"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17554"
                           xFract="0.44162656"
                           y3="4.66064"
                           yFract="0.95019888"
                           z3="9.51817"
                           zFract="0.38959532"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61934"
                           xFract="0.95020025"
                           y3="2.16613"
                           yFract="0.44162482"
                           z3="9.51817"
                           zFract="0.38959532"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05187"
                           xFract="0.95014075"
                           y3="4.66036"
                           yFract="0.9501418"
                           z3="9.69224"
                           zFract="0.3895113"/>
                  </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="1.16584"
                           xFract="0.13757194"
                           y3="0.67478"
                           yFract="0.13757235"
                           z3="5.86136"
                           zFract="0.24860156"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57175"
                           xFract="0.13711046"
                           y3="3.12663"
                           yFract="0.63744901"
                           z3="6.05006"
                           zFract="0.24928326"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99217"
                           xFract="0.63744807"
                           y3="0.67252"
                           yFract="0.13711159"
                           z3="6.05006"
                           zFract="0.24928325"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40107"
                           xFract="0.63733948"
                           y3="3.1261"
                           yFract="0.63734095"
                           z3="6.22317"
                           zFract="0.24928227"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45329"
                           xFract="0.28949386"
                           y3="1.41995"
                           yFract="0.28949563"
                           z3="8.33899"
                           zFract="0.35088773"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83945"
                           xFract="0.28974435"
                           y3="3.83041"
                           yFract="0.7809338"
                           z3="8.50926"
                           zFract="0.35089016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2339"
                           xFract="0.78093406"
                           y3="1.42117"
                           yFract="0.28974436"
                           z3="8.50926"
                           zFract="0.35089015"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66566"
                           xFract="0.78656475"
                           y3="3.85803"
                           yFract="0.78656489"
                           z3="8.7142"
                           zFract="0.35222671"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17585"
                           xFract="0.44171995"
                           y3="4.66026"
                           yFract="0.95012141"
                           z3="9.51556"
                           zFract="0.38948255"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61916"
                           xFract="0.9501207"
                           y3="2.1666"
                           yFract="0.44172064"
                           z3="9.51556"
                           zFract="0.38948255"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.05135"
                           xFract="0.95007929"
                           y3="4.66006"
                           yFract="0.95008063"
                           z3="9.68984"
                           zFract="0.38940966"/>
                  </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="1.16675"
                           xFract="0.13768001"
                           y3="0.6753"
                           yFract="0.13767837"
                           z3="5.86005"
                           zFract="0.24854188"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57234"
                           xFract="0.13729195"
                           y3="3.12587"
                           yFract="0.63729406"
                           z3="6.04797"
                           zFract="0.24919275"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99181"
                           xFract="0.63729506"
                           y3="0.6734"
                           yFract="0.137291"
                           z3="6.04797"
                           zFract="0.24919275"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40313"
                           xFract="0.6375828"
                           y3="3.12729"
                           yFract="0.63758356"
                           z3="6.22325"
                           zFract="0.24927847"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45223"
                           xFract="0.28936943"
                           y3="1.41933"
                           yFract="0.28936922"
                           z3="8.33668"
                           zFract="0.35079188"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8405"
                           xFract="0.28997974"
                           y3="3.82992"
                           yFract="0.7808339"
                           z3="8.5060"
                           zFract="0.35074758"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2340"
                           xFract="0.78083495"
                           y3="1.42232"
                           yFract="0.28997882"
                           z3="8.5060"
                           zFract="0.35074758"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66608"
                           xFract="0.78661463"
                           y3="3.85827"
                           yFract="0.78661382"
                           z3="8.70965"
                           zFract="0.35202907"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17676"
                           xFract="0.44199254"
                           y3="4.65916"
                           yFract="0.94989714"
                           z3="9.50819"
                           zFract="0.38916408"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61866"
                           xFract="0.94989723"
                           y3="2.16793"
                           yFract="0.4419918"
                           z3="9.50819"
                           zFract="0.38916409"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.04989"
                           xFract="0.94990751"
                           y3="4.65921"
                           yFract="0.94990734"
                           z3="9.68306"
                           zFract="0.38912249"/>
                  </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="1.16609"
                           xFract="0.13760192"
                           y3="0.67492"
                           yFract="0.13760089"
                           z3="5.85989"
                           zFract="0.24853731"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57281"
                           xFract="0.1372684"
                           y3="3.12692"
                           yFract="0.63750813"
                           z3="6.04699"
                           zFract="0.24914766"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99295"
                           xFract="0.63750776"
                           y3="0.67329"
                           yFract="0.13726857"
                           z3="6.04699"
                           zFract="0.24914766"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4036"
                           xFract="0.63763847"
                           y3="3.12756"
                           yFract="0.63763861"
                           z3="6.22155"
                           zFract="0.24920352"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45212"
                           xFract="0.28935608"
                           y3="1.41927"
                           yFract="0.28935699"
                           z3="8.33521"
                           zFract="0.35072889"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83971"
                           xFract="0.28980149"
                           y3="3.8303"
                           yFract="0.78091137"
                           z3="8.50426"
                           zFract="0.35067407"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23393"
                           xFract="0.78091093"
                           y3="1.42145"
                           yFract="0.28980144"
                           z3="8.50426"
                           zFract="0.35067407"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66733"
                           xFract="0.78676248"
                           y3="3.85899"
                           yFract="0.78676061"
                           z3="8.70933"
                           zFract="0.35201087"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17702"
                           xFract="0.44208623"
                           y3="4.65869"
                           yFract="0.94980132"
                           z3="9.50527"
                           zFract="0.38903822"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61838"
                           xFract="0.94980102"
                           y3="2.16839"
                           yFract="0.44208558"
                           z3="9.50527"
                           zFract="0.38903823"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.04932"
                           xFract="0.94984025"
                           y3="4.65888"
                           yFract="0.94984006"
                           z3="9.67988"
                           zFract="0.3889874"/>
                  </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="1.16594"
                           xFract="0.13758353"
                           y3="0.67484"
                           yFract="0.13758458"
                           z3="5.85985"
                           zFract="0.2485361"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57292"
                           xFract="0.13726347"
                           y3="3.12716"
                           yFract="0.63755706"
                           z3="6.04676"
                           zFract="0.24913708"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99322"
                           xFract="0.63755854"
                           y3="0.67326"
                           yFract="0.13726246"
                           z3="6.04676"
                           zFract="0.24913708"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40371"
                           xFract="0.63765182"
                           y3="3.12762"
                           yFract="0.63765084"
                           z3="6.22117"
                           zFract="0.24918675"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45209"
                           xFract="0.28935281"
                           y3="1.41925"
                           yFract="0.28935291"
                           z3="8.33487"
                           zFract="0.35071434"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83953"
                           xFract="0.28976053"
                           y3="3.83039"
                           yFract="0.78092972"
                           z3="8.50386"
                           zFract="0.35065716"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23392"
                           xFract="0.78092947"
                           y3="1.42125"
                           yFract="0.28976067"
                           z3="8.50386"
                           zFract="0.35065716"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66761"
                           xFract="0.78679472"
                           y3="3.85916"
                           yFract="0.78679527"
                           z3="8.70926"
                           zFract="0.35200686"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17708"
                           xFract="0.44210801"
                           y3="4.65858"
                           yFract="0.9497789"
                           z3="9.50461"
                           zFract="0.38900977"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61832"
                           xFract="0.94977924"
                           y3="2.1685"
                           yFract="0.44210801"
                           z3="9.50461"
                           zFract="0.38900977"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.04919"
                           xFract="0.94982438"
                           y3="4.65881"
                           yFract="0.94982579"
                           z3="9.67916"
                           zFract="0.3889568"/>
                  </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.14">
                  <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="1.16587"
                           xFract="0.13757522"
                           y3="0.6748"
                           yFract="0.13757643"
                           z3="5.85971"
                           zFract="0.24853031"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57303"
                           xFract="0.13724128"
                           y3="3.12757"
                           yFract="0.63764065"
                           z3="6.04678"
                           zFract="0.24913703"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99362"
                           xFract="0.63763941"
                           y3="0.67316"
                           yFract="0.13724207"
                           z3="6.04678"
                           zFract="0.24913703"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40347"
                           xFract="0.63762361"
                           y3="3.12748"
                           yFract="0.6376223"
                           z3="6.21969"
                           zFract="0.24912379"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.45241"
                           xFract="0.2893911"
                           y3="1.41943"
                           yFract="0.28938961"
                           z3="8.33363"
                           zFract="0.35065976"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83991"
                           xFract="0.28986224"
                           y3="3.83005"
                           yFract="0.7808604"
                           z3="8.50277"
                           zFract="0.35060968"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23382"
                           xFract="0.78086101"
                           y3="1.42175"
                           yFract="0.28986261"
                           z3="8.50277"
                           zFract="0.35060967"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66734"
                           xFract="0.78676324"
                           y3="3.8590"
                           yFract="0.78676265"
                           z3="8.70963"
                           zFract="0.35202377"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.17701"
                           xFract="0.44211392"
                           y3="4.6584"
                           yFract="0.9497422"
                           z3="9.50409"
                           zFract="0.38898781"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61813"
                           xFract="0.94974261"
                           y3="2.16853"
                           yFract="0.44211413"
                           z3="9.50409"
                           zFract="0.3889878"/>
                     <atom elementType="H"
                           id="a19"
                           x3="8.04913"
                           xFract="0.94981784"
                           y3="4.65877"
                           yFract="0.94981763"
                           z3="9.67889"
                           zFract="0.38894538"/>
                  </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">-0.001</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.001</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-68.49087078</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-68.44872366</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-68.47682174</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-10.5483</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3338477E-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="1.16587"
                        xFract="0.13757522"
                        y3="0.6748"
                        yFract="0.13757643"
                        z3="5.85971"
                        zFract="0.24853031"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.57303"
                        xFract="0.13724128"
                        y3="3.12757"
                        yFract="0.63764065"
                        z3="6.04678"
                        zFract="0.24913703"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99362"
                        xFract="0.63763941"
                        y3="0.67316"
                        yFract="0.13724207"
                        z3="6.04678"
                        zFract="0.24913703"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40347"
                        xFract="0.63762361"
                        y3="3.12748"
                        yFract="0.6376223"
                        z3="6.21969"
                        zFract="0.24912379"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.45241"
                        xFract="0.2893911"
                        y3="1.41943"
                        yFract="0.28938961"
                        z3="8.33363"
                        zFract="0.35065976"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.83991"
                        xFract="0.28986224"
                        y3="3.83005"
                        yFract="0.7808604"
                        z3="8.50277"
                        zFract="0.35060968"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.23382"
                        xFract="0.78086101"
                        y3="1.42175"
                        yFract="0.28986261"
                        z3="8.50277"
                        zFract="0.35060967"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.66734"
                        xFract="0.78676324"
                        y3="3.8590"
                        yFract="0.78676265"
                        z3="8.70963"
                        zFract="0.35202377"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.17701"
                        xFract="0.44211392"
                        y3="4.6584"
                        yFract="0.9497422"
                        z3="9.50409"
                        zFract="0.38898781"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.61813"
                        xFract="0.94974261"
                        y3="2.16853"
                        yFract="0.44211413"
                        z3="9.50409"
                        zFract="0.3889878"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.04913"
                        xFract="0.94981784"
                        y3="4.65877"
                        yFract="0.94981763"
                        z3="9.67889"
                        zFract="0.38894538"/>
               </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>
