<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-11T12:24:07.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="3.79354596"
                        xFract="0.4480806"
                        y3="2.19141422"
                        yFract="0.4467797"
                        z3="9.37906356"
                        zFract="0.39101524"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.62208708"
                        xFract="0.94795175"
                        y3="2.19305221"
                        yFract="0.44711365"
                        z3="9.55176029"
                        zFract="0.39099518"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.20171885"
                        xFract="0.44792489"
                        y3="4.64419245"
                        yFract="0.9468456"
                        z3="9.55244703"
                        zFract="0.39102919"/>
                  <atom elementType="H"
                        id="a4"
                        x3="8.02884029"
                        xFract="0.94788944"
                        y3="4.64243949"
                        yFract="0.94648821"
                        z3="9.72378239"
                        zFract="0.39095936"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="6.66867804"
                        xFract="0.78711913"
                        y3="3.85782477"
                        yFract="0.78652305"
                        z3="8.72502721"
                        zFract="0.35268587"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.26003395"
                        xFract="0.78716254"
                        y3="1.4053321"
                        yFract="0.28651537"
                        z3="8.55209957"
                        zFract="0.35269238"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="3.84016863"
                        xFract="0.2870772"
                        y3="3.85792361"
                        yFract="0.7865432"
                        z3="8.55237121"
                        zFract="0.35270495"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="2.4319712"
                        xFract="0.28724615"
                        y3="1.40497228"
                        yFract="0.28644201"
                        z3="8.37859949"
                        zFract="0.35267459"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="5.40075802"
                        xFract="0.63765433"
                        y3="3.12245668"
                        yFract="0.63659816"
                        z3="6.23617876"
                        zFract="0.24984952"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="3.99178065"
                        xFract="0.63761385"
                        y3="0.67020989"
                        yFract="0.13664061"
                        z3="6.06303533"
                        zFract="0.24984723"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="1.16358444"
                        xFract="0.13766127"
                        y3="0.66997412"
                        yFract="0.13659254"
                        z3="5.8899513"
                        zFract="0.24984754"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="2.57272501"
                        xFract="0.1377097"
                        y3="3.12242671"
                        yFract="0.63659205"
                        z3="6.06298769"
                        zFract="0.24984447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H4Pt16">
                  <atomArray count="4 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="H"
                        id="a1"
                        x3="3.79354598"
                        xFract="0.4480806"
                        y3="2.19141423"
                        yFract="0.4467797"
                        z3="9.37906349"
                        zFract="0.39101524"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.62208708"
                        xFract="0.94795175"
                        y3="2.19305222"
                        yFract="0.44711365"
                        z3="9.55176017"
                        zFract="0.39099517"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.20171885"
                        xFract="0.44792489"
                        y3="4.64419246"
                        yFract="0.9468456"
                        z3="9.5524471"
                        zFract="0.39102919"/>
                  <atom elementType="H"
                        id="a4"
                        x3="8.02884033"
                        xFract="0.94788945"
                        y3="4.64243951"
                        yFract="0.94648822"
                        z3="9.72378232"
                        zFract="0.39095936"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="6.66867803"
                        xFract="0.78711913"
                        y3="3.85782475"
                        yFract="0.78652305"
                        z3="8.72502725"
                        zFract="0.35268587"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.26003394"
                        xFract="0.78716254"
                        y3="1.40533208"
                        yFract="0.28651537"
                        z3="8.5520995"
                        zFract="0.35269238"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="3.84016864"
                        xFract="0.2870772"
                        y3="3.85792358"
                        yFract="0.7865432"
                        z3="8.55237131"
                        zFract="0.35270495"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="2.43197118"
                        xFract="0.28724615"
                        y3="1.40497227"
                        yFract="0.28644201"
                        z3="8.37859959"
                        zFract="0.35267459"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="5.40075803"
                        xFract="0.63765433"
                        y3="3.12245667"
                        yFract="0.63659816"
                        z3="6.23617874"
                        zFract="0.24984952"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="3.99178064"
                        xFract="0.63761385"
                        y3="0.67020991"
                        yFract="0.13664061"
                        z3="6.06303529"
                        zFract="0.24984723"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="1.16358448"
                        xFract="0.13766127"
                        y3="0.66997413"
                        yFract="0.13659254"
                        z3="5.88995121"
                        zFract="0.24984754"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="2.57272504"
                        xFract="0.1377097"
                        y3="3.12242672"
                        yFract="0.63659205"
                        z3="6.06298778"
                        zFract="0.24984447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H4Pt16">
                  <atomArray count="4 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">164.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE H 15Jun2001|PAW_PBE Pt 05Jan2001</array>
                  <array dictRef="cc:atomType" size="2">H Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">1.000 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">1.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">4 16</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="3.79355"
                           xFract="0.44808174"
                           y3="2.19141"
                           yFract="0.44677884"
                           z3="9.37906"
                           zFract="0.39101508"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.62209"
                           xFract="0.94795249"
                           y3="2.19305"
                           yFract="0.4471132"
                           z3="9.55176"
                           zFract="0.39099516"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.20172"
                           xFract="0.44792534"
                           y3="4.64419"
                           yFract="0.9468451"
                           z3="9.55245"
                           zFract="0.39102932"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02884"
                           xFract="0.94788934"
                           y3="4.64244"
                           yFract="0.94648831"
                           z3="9.72378"
                           zFract="0.39095926"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66868"
                           xFract="0.78711996"
                           y3="3.85782"
                           yFract="0.78652208"
                           z3="8.72503"
                           zFract="0.35268599"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26003"
                           xFract="0.78716206"
                           y3="1.40533"
                           yFract="0.28651494"
                           z3="8.5521"
                           zFract="0.35269241"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84017"
                           xFract="0.28707781"
                           y3="3.85792"
                           yFract="0.78654246"
                           z3="8.55237"
                           zFract="0.3527049"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43197"
                           xFract="0.28724617"
                           y3="1.40497"
                           yFract="0.28644155"
                           z3="8.3786"
                           zFract="0.35267462"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40076"
                           xFract="0.63765434"
                           y3="3.12246"
                           yFract="0.63659884"
                           z3="6.23618"
                           zFract="0.24984956"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99178"
                           xFract="0.63761372"
                           y3="0.67021"
                           yFract="0.13664063"
                           z3="6.06304"
                           zFract="0.24984743"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16358"
                           xFract="0.1376609"
                           y3="0.66997"
                           yFract="0.1365917"
                           z3="5.88995"
                           zFract="0.2498475"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57273"
                           xFract="0.13771025"
                           y3="3.12243"
                           yFract="0.63659272"
                           z3="6.06299"
                           zFract="0.24984455"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <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="H"
                           id="a1"
                           x3="3.79353"
                           xFract="0.44807618"
                           y3="2.19143"
                           yFract="0.44678292"
                           z3="9.3790"
                           zFract="0.39101252"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.62206"
                           xFract="0.94794922"
                           y3="2.19303"
                           yFract="0.44710912"
                           z3="9.55171"
                           zFract="0.39099312"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.2017"
                           xFract="0.44792079"
                           y3="4.6442"
                           yFract="0.94684714"
                           z3="9.55239"
                           zFract="0.39102677"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02884"
                           xFract="0.94788629"
                           y3="4.64247"
                           yFract="0.94649443"
                           z3="9.72379"
                           zFract="0.39095964"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66867"
                           xFract="0.78712023"
                           y3="3.8578"
                           yFract="0.786518"
                           z3="8.72478"
                           zFract="0.35267527"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.25997"
                           xFract="0.78714637"
                           y3="1.40538"
                           yFract="0.28652514"
                           z3="8.5518"
                           zFract="0.35267956"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84021"
                           xFract="0.2870859"
                           y3="3.85791"
                           yFract="0.78654043"
                           z3="8.55211"
                           zFract="0.3526936"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43192"
                           xFract="0.28723022"
                           y3="1.40504"
                           yFract="0.28645582"
                           z3="8.37838"
                           zFract="0.35266516"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40078"
                           xFract="0.63765686"
                           y3="3.12247"
                           yFract="0.63660088"
                           z3="6.23617"
                           zFract="0.24984906"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99182"
                           xFract="0.63762283"
                           y3="0.67019"
                           yFract="0.13663655"
                           z3="6.06304"
                           zFract="0.24984736"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16358"
                           xFract="0.13765887"
                           y3="0.66999"
                           yFract="0.13659578"
                           z3="5.88997"
                           zFract="0.24984833"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57269"
                           xFract="0.13770115"
                           y3="3.12245"
                           yFract="0.6365968"
                           z3="6.06302"
                           zFract="0.24984592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79347"
                           xFract="0.44806252"
                           y3="2.19146"
                           yFract="0.44678903"
                           z3="9.37883"
                           zFract="0.3910053"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.6220"
                           xFract="0.94794369"
                           y3="2.19298"
                           yFract="0.44709893"
                           z3="9.55157"
                           zFract="0.39098732"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.20163"
                           xFract="0.44790537"
                           y3="4.64423"
                           yFract="0.94685326"
                           z3="9.55222"
                           zFract="0.39101958"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02884"
                           xFract="0.94787715"
                           y3="4.64256"
                           yFract="0.94651278"
                           z3="9.72382"
                           zFract="0.3909608"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66865"
                           xFract="0.78712177"
                           y3="3.85775"
                           yFract="0.78650781"
                           z3="8.72409"
                           zFract="0.35264565"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.25981"
                           xFract="0.78710488"
                           y3="1.40551"
                           yFract="0.28655164"
                           z3="8.55096"
                           zFract="0.35264357"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84032"
                           xFract="0.28711042"
                           y3="3.85786"
                           yFract="0.78653023"
                           z3="8.55137"
                           zFract="0.35266148"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43179"
                           xFract="0.28718896"
                           y3="1.40522"
                           yFract="0.28649251"
                           z3="8.37775"
                           zFract="0.35263806"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40085"
                           xFract="0.63766518"
                           y3="3.12251"
                           yFract="0.63660903"
                           z3="6.23616"
                           zFract="0.24984839"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99194"
                           xFract="0.63765013"
                           y3="0.67013"
                           yFract="0.13662432"
                           z3="6.06304"
                           zFract="0.24984713"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16357"
                           xFract="0.13765304"
                           y3="0.67003"
                           yFract="0.13660393"
                           z3="5.89002"
                           zFract="0.24985045"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.5726"
                           xFract="0.13768016"
                           y3="3.1225"
                           yFract="0.63660699"
                           z3="6.06312"
                           zFract="0.24985039"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79335"
                           xFract="0.44803522"
                           y3="2.19152"
                           yFract="0.44680127"
                           z3="9.37849"
                           zFract="0.39099087"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.62186"
                           xFract="0.94793011"
                           y3="2.19287"
                           yFract="0.4470765"
                           z3="9.55128"
                           zFract="0.39097535"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.2015"
                           xFract="0.44787833"
                           y3="4.64427"
                           yFract="0.94686141"
                           z3="9.55187"
                           zFract="0.39100477"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02884"
                           xFract="0.94785785"
                           y3="4.64275"
                           yFract="0.94655152"
                           z3="9.72388"
                           zFract="0.3909631"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.6686"
                           xFract="0.78712512"
                           y3="3.85763"
                           yFract="0.78648334"
                           z3="8.72269"
                           zFract="0.35258561"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.25947"
                           xFract="0.78701837"
                           y3="1.40577"
                           yFract="0.28660465"
                           z3="8.54927"
                           zFract="0.3525712"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84055"
                           xFract="0.28716022"
                           y3="3.85777"
                           yFract="0.78651188"
                           z3="8.54988"
                           zFract="0.35259677"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43153"
                           xFract="0.28710542"
                           y3="1.40559"
                           yFract="0.28656795"
                           z3="8.37648"
                           zFract="0.35258343"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.4010"
                           xFract="0.63768357"
                           y3="3.12259"
                           yFract="0.63662534"
                           z3="6.23613"
                           zFract="0.24984658"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99219"
                           xFract="0.6377055"
                           y3="0.67002"
                           yFract="0.13660189"
                           z3="6.06304"
                           zFract="0.24984664"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16354"
                           xFract="0.13763961"
                           y3="0.67011"
                           yFract="0.13662024"
                           z3="5.89011"
                           zFract="0.24985429"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57242"
                           xFract="0.13763716"
                           y3="3.12261"
                           yFract="0.63662942"
                           z3="6.06332"
                           zFract="0.24985932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79323"
                           xFract="0.44800994"
                           y3="2.19156"
                           yFract="0.44680942"
                           z3="9.37808"
                           zFract="0.39097345"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.62173"
                           xFract="0.94791221"
                           y3="2.19282"
                           yFract="0.44706631"
                           z3="9.55088"
                           zFract="0.39095852"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.2014"
                           xFract="0.44785455"
                           y3="4.64433"
                           yFract="0.94687364"
                           z3="9.55141"
                           zFract="0.39098511"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02882"
                           xFract="0.94784112"
                           y3="4.64288"
                           yFract="0.94657802"
                           z3="9.72355"
                           zFract="0.39094872"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66867"
                           xFract="0.78712429"
                           y3="3.85776"
                           yFract="0.78650984"
                           z3="8.72238"
                           zFract="0.35257186"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.25963"
                           xFract="0.78705681"
                           y3="1.40567"
                           yFract="0.28658426"
                           z3="8.54888"
                           zFract="0.35255412"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84066"
                           xFract="0.28716849"
                           y3="3.85788"
                           yFract="0.78653431"
                           z3="8.54952"
                           zFract="0.35258079"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43153"
                           xFract="0.28710847"
                           y3="1.40556"
                           yFract="0.28656183"
                           z3="8.37616"
                           zFract="0.35256968"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40093"
                           xFract="0.63766307"
                           y3="3.12267"
                           yFract="0.63664165"
                           z3="6.23586"
                           zFract="0.249835"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99211"
                           xFract="0.63768831"
                           y3="0.67005"
                           yFract="0.13660801"
                           z3="6.0628"
                           zFract="0.24983646"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16358"
                           xFract="0.13764364"
                           y3="0.67014"
                           yFract="0.13662636"
                           z3="5.88982"
                           zFract="0.24984164"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57244"
                           xFract="0.13763664"
                           y3="3.12265"
                           yFract="0.63663757"
                           z3="6.06301"
                           zFract="0.24984584"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79289"
                           xFract="0.44793562"
                           y3="2.1917"
                           yFract="0.44683796"
                           z3="9.37685"
                           zFract="0.3909211"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.62134"
                           xFract="0.94786053"
                           y3="2.19265"
                           yFract="0.44703165"
                           z3="9.54969"
                           zFract="0.39090851"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.20109"
                           xFract="0.44778452"
                           y3="4.64448"
                           yFract="0.94690422"
                           z3="9.55001"
                           zFract="0.39092534"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02876"
                           xFract="0.94778989"
                           y3="4.64328"
                           yFract="0.94665957"
                           z3="9.72254"
                           zFract="0.39090472"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66888"
                           xFract="0.78712079"
                           y3="3.85816"
                           yFract="0.7865914"
                           z3="8.72144"
                           zFract="0.35253017"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.2601"
                           xFract="0.78717138"
                           y3="1.40536"
                           yFract="0.28652106"
                           z3="8.54773"
                           zFract="0.35250377"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.8410"
                           xFract="0.28719509"
                           y3="3.85821"
                           yFract="0.78660159"
                           z3="8.54843"
                           zFract="0.3525324"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43153"
                           xFract="0.28711862"
                           y3="1.40546"
                           yFract="0.28654145"
                           z3="8.37518"
                           zFract="0.35252758"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40073"
                           xFract="0.63760232"
                           y3="3.12292"
                           yFract="0.63669262"
                           z3="6.23505"
                           zFract="0.24980022"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.9919"
                           xFract="0.63764103"
                           y3="0.67015"
                           yFract="0.1366284"
                           z3="6.06208"
                           zFract="0.24980582"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16373"
                           xFract="0.13765797"
                           y3="0.67026"
                           yFract="0.13665083"
                           z3="5.88894"
                           zFract="0.24980312"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57252"
                           xFract="0.13763961"
                           y3="3.12276"
                           yFract="0.63666"
                           z3="6.06207"
                           zFract="0.24980494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.7922"
                           xFract="0.4477852"
                           y3="2.19198"
                           yFract="0.44689505"
                           z3="9.37439"
                           zFract="0.39081643"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.62055"
                           xFract="0.94775337"
                           y3="2.19233"
                           yFract="0.44696641"
                           z3="9.54731"
                           zFract="0.39080847"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.20047"
                           xFract="0.44764241"
                           y3="4.6448"
                           yFract="0.94696947"
                           z3="9.54722"
                           zFract="0.3908062"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02863"
                           xFract="0.94768769"
                           y3="4.64406"
                           yFract="0.9468186"
                           z3="9.72053"
                           zFract="0.39081722"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66929"
                           xFract="0.78711304"
                           y3="3.85895"
                           yFract="0.78675246"
                           z3="8.71957"
                           zFract="0.35244725"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26104"
                           xFract="0.78739849"
                           y3="1.40476"
                           yFract="0.28639873"
                           z3="8.54543"
                           zFract="0.35240305"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84167"
                           xFract="0.2872465"
                           y3="3.85887"
                           yFract="0.78673615"
                           z3="8.54626"
                           zFract="0.35243606"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43154"
                           xFract="0.2871407"
                           y3="1.40526"
                           yFract="0.28650067"
                           z3="8.37322"
                           zFract="0.35244336"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40032"
                           xFract="0.63747906"
                           y3="3.12342"
                           yFract="0.63679456"
                           z3="6.23342"
                           zFract="0.24973026"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99147"
                           xFract="0.6375447"
                           y3="0.67035"
                           yFract="0.13666917"
                           z3="6.06065"
                           zFract="0.24974499"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16401"
                           xFract="0.13768513"
                           y3="0.67048"
                           yFract="0.13669568"
                           z3="5.88718"
                           zFract="0.24972616"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57267"
                           xFract="0.1376448"
                           y3="3.12297"
                           yFract="0.63670281"
                           z3="6.06019"
                           zFract="0.24972317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79208"
                           xFract="0.44775586"
                           y3="2.19206"
                           yFract="0.44691136"
                           z3="9.3736"
                           zFract="0.39078256"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.6204"
                           xFract="0.9477299"
                           y3="2.1923"
                           yFract="0.44696029"
                           z3="9.54664"
                           zFract="0.39078002"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.20037"
                           xFract="0.44761864"
                           y3="4.64486"
                           yFract="0.9469817"
                           z3="9.54659"
                           zFract="0.39077921"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02862"
                           xFract="0.94766967"
                           y3="4.64422"
                           yFract="0.94685122"
                           z3="9.71998"
                           zFract="0.39079329"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66938"
                           xFract="0.78713708"
                           y3="3.85887"
                           yFract="0.78673615"
                           z3="8.71915"
                           zFract="0.35242903"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26105"
                           xFract="0.78737589"
                           y3="1.4050"
                           yFract="0.28644766"
                           z3="8.54503"
                           zFract="0.35238541"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84159"
                           xFract="0.28725267"
                           y3="3.85867"
                           yFract="0.78669537"
                           z3="8.54582"
                           zFract="0.35241761"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43173"
                           xFract="0.28713976"
                           y3="1.4056"
                           yFract="0.28656999"
                           z3="8.37287"
                           zFract="0.35242724"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40035"
                           xFract="0.63748741"
                           y3="3.12339"
                           yFract="0.63678844"
                           z3="6.2332"
                           zFract="0.24972074"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.9915"
                           xFract="0.63754391"
                           y3="0.67041"
                           yFract="0.13668141"
                           z3="6.06036"
                           zFract="0.24973232"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16396"
                           xFract="0.13766918"
                           y3="0.67055"
                           yFract="0.13670995"
                           z3="5.88685"
                           zFract="0.24971196"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57262"
                           xFract="0.13763291"
                           y3="3.1230"
                           yFract="0.63670893"
                           z3="6.05997"
                           zFract="0.24971377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79171"
                           xFract="0.44766608"
                           y3="2.1923"
                           yFract="0.44696029"
                           z3="9.37126"
                           zFract="0.39068229"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.61993"
                           xFract="0.94765696"
                           y3="2.1922"
                           yFract="0.4469399"
                           z3="9.54464"
                           zFract="0.39069519"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.20004"
                           xFract="0.44754101"
                           y3="4.64505"
                           yFract="0.94702043"
                           z3="9.5447"
                           zFract="0.3906983"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.0286"
                           xFract="0.94761739"
                           y3="4.6447"
                           yFract="0.94694908"
                           z3="9.71831"
                           zFract="0.3907206"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66966"
                           xFract="0.78721196"
                           y3="3.85862"
                           yFract="0.78668518"
                           z3="8.71789"
                           zFract="0.35237435"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26108"
                           xFract="0.78730705"
                           y3="1.40573"
                           yFract="0.28659649"
                           z3="8.54384"
                           zFract="0.35233291"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84135"
                           xFract="0.28727219"
                           y3="3.85806"
                           yFract="0.78657101"
                           z3="8.54448"
                           zFract="0.3523614"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.4323"
                           xFract="0.28713592"
                           y3="1.40663"
                           yFract="0.28677998"
                           z3="8.37183"
                           zFract="0.35237933"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40042"
                           xFract="0.63751096"
                           y3="3.12328"
                           yFract="0.63676602"
                           z3="6.23255"
                           zFract="0.2496927"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99159"
                           xFract="0.63754357"
                           y3="0.67057"
                           yFract="0.13671403"
                           z3="6.05948"
                           zFract="0.2496939"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.1638"
                           xFract="0.13761957"
                           y3="0.67076"
                           yFract="0.13675276"
                           z3="5.88586"
                           zFract="0.24966938"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57247"
                           xFract="0.13759726"
                           y3="3.12309"
                           yFract="0.63672728"
                           z3="6.05929"
                           zFract="0.24968471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79098"
                           xFract="0.44748929"
                           y3="2.19277"
                           yFract="0.44705611"
                           z3="9.36656"
                           zFract="0.39048086"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.6190"
                           xFract="0.94751185"
                           y3="2.19201"
                           yFract="0.44690117"
                           z3="9.54063"
                           zFract="0.39052504"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.19939"
                           xFract="0.44738751"
                           y3="4.64543"
                           yFract="0.94709791"
                           z3="9.54092"
                           zFract="0.39053647"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02855"
                           xFract="0.94751106"
                           y3="4.64566"
                           yFract="0.9471448"
                           z3="9.71497"
                           zFract="0.39057527"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.67022"
                           xFract="0.78736072"
                           y3="3.85813"
                           yFract="0.78658528"
                           z3="8.71538"
                           zFract="0.3522654"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26114"
                           xFract="0.78716837"
                           y3="1.4072"
                           yFract="0.28689619"
                           z3="8.54145"
                           zFract="0.35222746"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84088"
                           xFract="0.28731301"
                           y3="3.85684"
                           yFract="0.78632228"
                           z3="8.54181"
                           zFract="0.35224939"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43344"
                           xFract="0.28712926"
                           y3="1.40868"
                           yFract="0.28719793"
                           z3="8.36974"
                           zFract="0.35228308"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40057"
                           xFract="0.63755982"
                           y3="3.12306"
                           yFract="0.63672116"
                           z3="6.23124"
                           zFract="0.24963616"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99177"
                           xFract="0.63754188"
                           y3="0.6709"
                           yFract="0.13678131"
                           z3="6.05773"
                           zFract="0.24961747"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16347"
                           xFract="0.13751857"
                           y3="0.67118"
                           yFract="0.13683839"
                           z3="5.88389"
                           zFract="0.24958467"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57217"
                           xFract="0.13752696"
                           y3="3.12326"
                           yFract="0.63676194"
                           z3="6.05794"
                           zFract="0.24962703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79155"
                           xFract="0.44762662"
                           y3="2.19241"
                           yFract="0.44698272"
                           z3="9.3702"
                           zFract="0.39063684"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.61972"
                           xFract="0.9476239"
                           y3="2.19216"
                           yFract="0.44693175"
                           z3="9.54374"
                           zFract="0.390657"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.19989"
                           xFract="0.44750535"
                           y3="4.64514"
                           yFract="0.94703878"
                           z3="9.54385"
                           zFract="0.39066191"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02859"
                           xFract="0.94759328"
                           y3="4.64492"
                           yFract="0.94699393"
                           z3="9.71756"
                           zFract="0.39068796"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66978"
                           xFract="0.78724435"
                           y3="3.85851"
                           yFract="0.78666275"
                           z3="8.71733"
                           zFract="0.35235006"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26109"
                           xFract="0.78727531"
                           y3="1.40606"
                           yFract="0.28666377"
                           z3="8.5433"
                           zFract="0.35230909"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84124"
                           xFract="0.28728017"
                           y3="3.85779"
                           yFract="0.78651596"
                           z3="8.54388"
                           zFract="0.35233623"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43255"
                           xFract="0.2871334"
                           y3="1.40709"
                           yFract="0.28687377"
                           z3="8.37136"
                           zFract="0.3523577"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40045"
                           xFract="0.63752134"
                           y3="3.12323"
                           yFract="0.63675582"
                           z3="6.23226"
                           zFract="0.2496802"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99163"
                           xFract="0.63754252"
                           y3="0.67065"
                           yFract="0.13673034"
                           z3="6.05909"
                           zFract="0.24967686"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16372"
                           xFract="0.13759628"
                           y3="0.67085"
                           yFract="0.13677111"
                           z3="5.88542"
                           zFract="0.24965048"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.5724"
                           xFract="0.13758082"
                           y3="3.12313"
                           yFract="0.63673543"
                           z3="6.05899"
                           zFract="0.2496719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79138"
                           xFract="0.44758337"
                           y3="2.19254"
                           yFract="0.44700922"
                           z3="9.36891"
                           zFract="0.39058147"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.61947"
                           xFract="0.94758275"
                           y3="2.19213"
                           yFract="0.44692563"
                           z3="9.54255"
                           zFract="0.3906064"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.19976"
                           xFract="0.44746917"
                           y3="4.64527"
                           yFract="0.94706529"
                           z3="9.54258"
                           zFract="0.3906073"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02861"
                           xFract="0.94756736"
                           y3="4.64521"
                           yFract="0.94705305"
                           z3="9.71639"
                           zFract="0.39063702"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66971"
                           xFract="0.78720963"
                           y3="3.85873"
                           yFract="0.78670761"
                           z3="8.71636"
                           zFract="0.35230808"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26104"
                           xFract="0.78721163"
                           y3="1.4066"
                           yFract="0.28677387"
                           z3="8.54252"
                           zFract="0.35227477"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84116"
                           xFract="0.28723048"
                           y3="3.85814"
                           yFract="0.78658732"
                           z3="8.54292"
                           zFract="0.35229452"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43275"
                           xFract="0.28718704"
                           y3="1.40691"
                           yFract="0.28683707"
                           z3="8.37049"
                           zFract="0.35231994"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.4006"
                           xFract="0.63755903"
                           y3="3.12312"
                           yFract="0.6367334"
                           z3="6.23198"
                           zFract="0.2496679"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99175"
                           xFract="0.6375617"
                           y3="0.67067"
                           yFract="0.13673442"
                           z3="6.05874"
                           zFract="0.24966142"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16354"
                           xFract="0.13756446"
                           y3="0.67085"
                           yFract="0.13677111"
                           z3="5.88516"
                           zFract="0.24963975"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57224"
                           xFract="0.13754644"
                           y3="3.12319"
                           yFract="0.63674767"
                           z3="6.0587"
                           zFract="0.24965972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="H"
                           id="a1"
                           x3="3.79112"
                           xFract="0.44751506"
                           y3="2.19276"
                           yFract="0.44705407"
                           z3="9.3668"
                           zFract="0.39049085"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.61907"
                           xFract="0.94751509"
                           y3="2.1921"
                           yFract="0.44691952"
                           z3="9.54062"
                           zFract="0.39052429"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.19953"
                           xFract="0.44740718"
                           y3="4.64548"
                           yFract="0.9471081"
                           z3="9.54051"
                           zFract="0.39051834"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02866"
                           xFract="0.94752644"
                           y3="4.6457"
                           yFract="0.94715295"
                           z3="9.71448"
                           zFract="0.39055379"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.6696"
                           xFract="0.78715464"
                           y3="3.85908"
                           yFract="0.78677896"
                           z3="8.71479"
                           zFract="0.35224015"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26096"
                           xFract="0.78710812"
                           y3="1.40748"
                           yFract="0.28695328"
                           z3="8.54125"
                           zFract="0.35221889"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84103"
                           xFract="0.28714961"
                           y3="3.85871"
                           yFract="0.78670353"
                           z3="8.54134"
                           zFract="0.35222587"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43307"
                           xFract="0.28727205"
                           y3="1.40663"
                           yFract="0.28677998"
                           z3="8.36906"
                           zFract="0.35225787"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40084"
                           xFract="0.63761974"
                           y3="3.12294"
                           yFract="0.6366967"
                           z3="6.23154"
                           zFract="0.24964857"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99194"
                           xFract="0.63759022"
                           y3="0.67072"
                           yFract="0.13674461"
                           z3="6.05819"
                           zFract="0.24963713"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16324"
                           xFract="0.13751346"
                           y3="0.67083"
                           yFract="0.13676704"
                           z3="5.88474"
                           zFract="0.24962246"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57198"
                           xFract="0.13749032"
                           y3="3.12329"
                           yFract="0.63676805"
                           z3="6.05824"
                           zFract="0.24964042"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <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="H"
                           id="a1"
                           x3="3.79103"
                           xFract="0.44748798"
                           y3="2.19287"
                           yFract="0.4470765"
                           z3="9.36616"
                           zFract="0.39046333"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.61897"
                           xFract="0.94749131"
                           y3="2.19216"
                           yFract="0.44693175"
                           z3="9.53982"
                           zFract="0.39048997"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.19949"
                           xFract="0.44739097"
                           y3="4.64557"
                           yFract="0.94712645"
                           z3="9.53963"
                           zFract="0.39048037"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02868"
                           xFract="0.94750763"
                           y3="4.64592"
                           yFract="0.94719781"
                           z3="9.71344"
                           zFract="0.39050856"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66982"
                           xFract="0.78711736"
                           y3="3.85983"
                           yFract="0.78693187"
                           z3="8.71429"
                           zFract="0.35221687"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26102"
                           xFract="0.78715122"
                           y3="1.40716"
                           yFract="0.28688804"
                           z3="8.5407"
                           zFract="0.3521955"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84098"
                           xFract="0.28702094"
                           y3="3.85989"
                           yFract="0.7869441"
                           z3="8.54068"
                           zFract="0.35219575"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43252"
                           xFract="0.2871931"
                           y3="1.40645"
                           yFract="0.28674328"
                           z3="8.36815"
                           zFract="0.35222036"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40072"
                           xFract="0.63759852"
                           y3="3.12294"
                           yFract="0.6366967"
                           z3="6.2312"
                           zFract="0.24963423"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99183"
                           xFract="0.63758092"
                           y3="0.67062"
                           yFract="0.13672422"
                           z3="6.05799"
                           zFract="0.24962895"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16333"
                           xFract="0.13754968"
                           y3="0.67063"
                           yFract="0.13672626"
                           z3="5.88481"
                           zFract="0.24962555"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57204"
                           xFract="0.13752226"
                           y3="3.12308"
                           yFract="0.63672524"
                           z3="6.05806"
                           zFract="0.24963283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <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="H"
                           id="a1"
                           x3="3.79105"
                           xFract="0.44749456"
                           y3="2.19284"
                           yFract="0.44707038"
                           z3="9.36633"
                           zFract="0.39047065"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.6190"
                           xFract="0.94749763"
                           y3="2.19215"
                           yFract="0.44692971"
                           z3="9.54004"
                           zFract="0.39049939"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.1995"
                           xFract="0.44739578"
                           y3="4.64554"
                           yFract="0.94712033"
                           z3="9.53987"
                           zFract="0.39049074"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02868"
                           xFract="0.94751373"
                           y3="4.64586"
                           yFract="0.94718558"
                           z3="9.71371"
                           zFract="0.3905203"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66976"
                           xFract="0.78712707"
                           y3="3.85963"
                           yFract="0.78689109"
                           z3="8.71443"
                           zFract="0.35222337"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.2610"
                           xFract="0.78713956"
                           y3="1.40724"
                           yFract="0.28690435"
                           z3="8.54085"
                           zFract="0.3522019"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84099"
                           xFract="0.28705419"
                           y3="3.85958"
                           yFract="0.7868809"
                           z3="8.54086"
                           zFract="0.35220396"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43267"
                           xFract="0.28721454"
                           y3="1.4065"
                           yFract="0.28675348"
                           z3="8.3684"
                           zFract="0.35223067"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40075"
                           xFract="0.63760383"
                           y3="3.12294"
                           yFract="0.6366967"
                           z3="6.23129"
                           zFract="0.24963803"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.99186"
                           xFract="0.63758318"
                           y3="0.67065"
                           yFract="0.13673034"
                           z3="6.05804"
                           zFract="0.24963098"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16331"
                           xFract="0.13754107"
                           y3="0.67068"
                           yFract="0.13673645"
                           z3="5.88479"
                           zFract="0.24962466"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57202"
                           xFract="0.13751263"
                           y3="3.12314"
                           yFract="0.63673747"
                           z3="6.05811"
                           zFract="0.24963494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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="H"
                           id="a1"
                           x3="3.79105"
                           xFract="0.44748745"
                           y3="2.19291"
                           yFract="0.44708466"
                           z3="9.36638"
                           zFract="0.3904727"/>
                     <atom elementType="H"
                           id="a2"
                           x3="6.61904"
                           xFract="0.94749252"
                           y3="2.19227"
                           yFract="0.44695417"
                           z3="9.53996"
                           zFract="0.39049565"/>
                     <atom elementType="H"
                           id="a3"
                           x3="5.19954"
                           xFract="0.44740082"
                           y3="4.64556"
                           yFract="0.94712441"
                           z3="9.53986"
                           zFract="0.39049017"/>
                     <atom elementType="H"
                           id="a4"
                           x3="8.02866"
                           xFract="0.94750511"
                           y3="4.64591"
                           yFract="0.94719577"
                           z3="9.71355"
                           zFract="0.39051337"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="6.66976"
                           xFract="0.78712707"
                           y3="3.85963"
                           yFract="0.78689109"
                           z3="8.71442"
                           zFract="0.35222294"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.26096"
                           xFract="0.78714468"
                           y3="1.40712"
                           yFract="0.28687988"
                           z3="8.54089"
                           zFract="0.35220391"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="3.84116"
                           xFract="0.28707307"
                           y3="3.85969"
                           yFract="0.78690333"
                           z3="8.54094"
                           zFract="0.35220679"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="2.43249"
                           xFract="0.28712787"
                           y3="1.40704"
                           yFract="0.28686357"
                           z3="8.36819"
                           zFract="0.35222127"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="5.40055"
                           xFract="0.63756035"
                           y3="3.12302"
                           yFract="0.63671301"
                           z3="6.23119"
                           zFract="0.24963412"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="3.9917"
                           xFract="0.63756099"
                           y3="0.67059"
                           yFract="0.1367181"
                           z3="6.05801"
                           zFract="0.2496302"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a17"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a18"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a19"
                           x3="1.16345"
                           xFract="0.13758003"
                           y3="0.67054"
                           yFract="0.13670791"
                           z3="5.88481"
                           zFract="0.24962537"/>
                     <atom elementType="Pt"
                           id="a20"
                           x3="2.57214"
                           xFract="0.13755517"
                           y3="3.12293"
                           yFract="0.63669466"
                           z3="6.05804"
                           zFract="0.24963193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a20" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Pt16">
                     <atomArray count="4 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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">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 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-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 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-81.86786889</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-81.86684777</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-81.86752851</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.5816</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2965068E-05</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="H"
                        id="a1"
                        x3="3.79105"
                        xFract="0.44748745"
                        y3="2.19291"
                        yFract="0.44708466"
                        z3="9.36638"
                        zFract="0.3904727"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.61904"
                        xFract="0.94749252"
                        y3="2.19227"
                        yFract="0.44695417"
                        z3="9.53996"
                        zFract="0.39049565"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.19954"
                        xFract="0.44740082"
                        y3="4.64556"
                        yFract="0.94712441"
                        z3="9.53986"
                        zFract="0.39049017"/>
                  <atom elementType="H"
                        id="a4"
                        x3="8.02866"
                        xFract="0.94750511"
                        y3="4.64591"
                        yFract="0.94719577"
                        z3="9.71355"
                        zFract="0.39051337"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="6.66976"
                        xFract="0.78712707"
                        y3="3.85963"
                        yFract="0.78689109"
                        z3="8.71442"
                        zFract="0.35222294"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.26096"
                        xFract="0.78714468"
                        y3="1.40712"
                        yFract="0.28687988"
                        z3="8.54089"
                        zFract="0.35220391"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="3.84116"
                        xFract="0.28707307"
                        y3="3.85969"
                        yFract="0.78690333"
                        z3="8.54094"
                        zFract="0.35220679"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="2.43249"
                        xFract="0.28712787"
                        y3="1.40704"
                        yFract="0.28686357"
                        z3="8.36819"
                        zFract="0.35222127"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="5.40055"
                        xFract="0.63756035"
                        y3="3.12302"
                        yFract="0.63671301"
                        z3="6.23119"
                        zFract="0.24963412"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="3.9917"
                        xFract="0.63756099"
                        y3="0.67059"
                        yFract="0.1367181"
                        z3="6.05801"
                        zFract="0.2496302"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="2.86416"
                        xFract="0.33797839"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.39371"
                        zFract="0.04999987"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="8.37251"
                        xFract="0.98797747"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="4.16317"
                        zFract="0.15000011"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="6.96364"
                        xFract="0.98797762"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.99008"
                        zFract="0.15000017"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.54418"
                        xFract="0.48797729"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="3.99008"
                        zFract="0.15000016"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="4.13531"
                        xFract="0.48797744"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.81699"
                        zFract="0.15000021"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="7.10136"
                        xFract="0.83797842"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.73989"
                        zFract="0.04999977"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="5.69249"
                        xFract="0.83797857"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.5668"
                        zFract="0.04999983"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="4.27303"
                        xFract="0.33797824"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.5668"
                        zFract="0.04999982"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="1.16345"
                        xFract="0.13758003"
                        y3="0.67054"
                        yFract="0.13670791"
                        z3="5.88481"
                        zFract="0.24962537"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="2.57214"
                        xFract="0.13755517"
                        y3="3.12293"
                        yFract="0.63669466"
                        z3="6.05804"
                        zFract="0.24963193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H4Pt16">
                  <atomArray count="4 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
