<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-11T15:33:04.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.16517646"
                        xFract="0.13749378"
                        y3="0.67439462"
                        yFract="0.13749378"
                        z3="5.89853851"
                        zFract="0.25020682"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.57084283"
                        xFract="0.13755832"
                        y3="3.12064093"
                        yFract="0.63622797"
                        z3="6.07229636"
                        zFract="0.2502535"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.98652707"
                        xFract="0.63622797"
                        y3="0.67471118"
                        yFract="0.13755832"
                        z3="6.07229636"
                        zFract="0.2502535"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.3993959"
                        xFract="0.63714242"
                        y3="3.12512623"
                        yFract="0.63714242"
                        z3="6.24786963"
                        zFract="0.25035308"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.42269238"
                        xFract="0.28588385"
                        y3="1.40223455"
                        yFract="0.28588385"
                        z3="8.46689317"
                        zFract="0.35650997"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.79851823"
                        xFract="0.27759384"
                        y3="3.87880141"
                        yFract="0.79079971"
                        z3="8.58078054"
                        zFract="0.35400781"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.25546966"
                        xFract="0.79079971"
                        y3="1.3615728"
                        yFract="0.27759384"
                        z3="8.58078054"
                        zFract="0.35400781"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.70492163"
                        xFract="0.79119777"
                        y3="3.88075385"
                        yFract="0.79119777"
                        z3="8.76282369"
                        zFract="0.35418479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.89980171"
                        xFract="0.4601865"
                        y3="2.25717337"
                        yFract="0.4601865"
                        z3="9.30437984"
                        zFract="0.38741452"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.204367"
                        xFract="0.46021628"
                        y3="4.52777255"
                        yFract="0.92311022"
                        z3="9.46421761"
                        zFract="0.38739605"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.51848679"
                        xFract="0.92311022"
                        y3="2.25731943"
                        yFract="0.46021628"
                        z3="9.46421761"
                        zFract="0.38739605"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.33067818"
                        xFract="0.27502594"
                        y3="1.34897748"
                        yFract="0.27502594"
                        z3="10.03337942"
                        zFract="0.42437198"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.45775901"
                        xFract="0.20801735"
                        y3="3.97073129"
                        yFract="0.80954213"
                        z3="10.11004823"
                        zFract="0.42069977"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.16544094"
                        xFract="0.80954213"
                        y3="1.02030638"
                        yFract="0.20801735"
                        z3="10.11004823"
                        zFract="0.42069977"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.86212097"
                        xFract="0.80974769"
                        y3="3.97173954"
                        yFract="0.80974769"
                        z3="10.32159732"
                        zFract="0.42083643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H7Pt16">
                  <atomArray count="7 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.16517646"
                        xFract="0.13749378"
                        y3="0.67439461"
                        yFract="0.13749378"
                        z3="5.89853842"
                        zFract="0.25020682"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.57084285"
                        xFract="0.13755833"
                        y3="3.12064092"
                        yFract="0.63622797"
                        z3="6.07229641"
                        zFract="0.2502535"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.98652707"
                        xFract="0.63622797"
                        y3="0.6747112"
                        yFract="0.13755833"
                        z3="6.07229641"
                        zFract="0.2502535"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.39939592"
                        xFract="0.63714242"
                        y3="3.12512624"
                        yFract="0.63714242"
                        z3="6.24786967"
                        zFract="0.25035308"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.42269238"
                        xFract="0.28588385"
                        y3="1.40223455"
                        yFract="0.28588385"
                        z3="8.46689317"
                        zFract="0.35650997"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.79851822"
                        xFract="0.27759384"
                        y3="3.87880139"
                        yFract="0.79079971"
                        z3="8.5807805"
                        zFract="0.35400781"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.25546964"
                        xFract="0.79079971"
                        y3="1.3615728"
                        yFract="0.27759384"
                        z3="8.5807805"
                        zFract="0.35400781"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.70492167"
                        xFract="0.79119777"
                        y3="3.88075387"
                        yFract="0.79119777"
                        z3="8.76282367"
                        zFract="0.35418479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.89980171"
                        xFract="0.4601865"
                        y3="2.25717336"
                        yFract="0.4601865"
                        z3="9.30437986"
                        zFract="0.38741452"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.20436697"
                        xFract="0.46021628"
                        y3="4.52777252"
                        yFract="0.92311022"
                        z3="9.46421766"
                        zFract="0.38739605"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.51848675"
                        xFract="0.92311022"
                        y3="2.25731942"
                        yFract="0.46021628"
                        z3="9.46421766"
                        zFract="0.38739605"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.33067817"
                        xFract="0.27502594"
                        y3="1.34897748"
                        yFract="0.27502594"
                        z3="10.03337945"
                        zFract="0.42437198"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.45775898"
                        xFract="0.20801735"
                        y3="3.97073128"
                        yFract="0.80954213"
                        z3="10.1100482"
                        zFract="0.42069977"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.16544092"
                        xFract="0.80954213"
                        y3="1.02030636"
                        yFract="0.20801735"
                        z3="10.1100482"
                        zFract="0.42069977"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.86212099"
                        xFract="0.80974769"
                        y3="3.97173956"
                        yFract="0.80974769"
                        z3="10.32159735"
                        zFract="0.42083643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H7Pt16">
                  <atomArray count="7 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">166.3320</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Pt 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Pt H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">195.080 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 7</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
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                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16518"
                           xFract="0.13749487"
                           y3="0.67439"
                           yFract="0.13749284"
                           z3="5.89854"
                           zFract="0.25020688"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57084"
                           xFract="0.13755791"
                           y3="3.12064"
                           yFract="0.63622778"
                           z3="6.0723"
                           zFract="0.25025367"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98653"
                           xFract="0.63622861"
                           y3="0.67471"
                           yFract="0.13755808"
                           z3="6.0723"
                           zFract="0.25025365"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3994"
                           xFract="0.63714276"
                           y3="3.12513"
                           yFract="0.63714319"
                           z3="6.24787"
                           zFract="0.25035308"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42269"
                           xFract="0.28588389"
                           y3="1.40223"
                           yFract="0.28588292"
                           z3="8.46689"
                           zFract="0.35650985"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79852"
                           xFract="0.2775943"
                           y3="3.8788"
                           yFract="0.79079942"
                           z3="8.58078"
                           zFract="0.35400778"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25547"
                           xFract="0.79080005"
                           y3="1.36157"
                           yFract="0.27759327"
                           z3="8.58078"
                           zFract="0.35400779"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70492"
                           xFract="0.79119787"
                           y3="3.88075"
                           yFract="0.79119698"
                           z3="8.76282"
                           zFract="0.35418464"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.8998"
                           xFract="0.46018654"
                           y3="2.25717"
                           yFract="0.46018581"
                           z3="9.30438"
                           zFract="0.38741454"/>
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                           id="a18"
                           x3="5.20437"
                           xFract="0.46021707"
                           y3="4.52777"
                           yFract="0.9231097"
                           z3="9.46422"
                           zFract="0.38739615"/>
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                           id="a19"
                           x3="6.51849"
                           xFract="0.92311073"
                           y3="2.25732"
                           yFract="0.4602164"
                           z3="9.46422"
                           zFract="0.38739614"/>
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                           id="a20"
                           x3="2.33068"
                           xFract="0.27502601"
                           y3="1.34898"
                           yFract="0.27502645"
                           z3="10.03338"
                           zFract="0.424372"/>
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                           id="a21"
                           x3="3.45776"
                           xFract="0.20801766"
                           y3="3.97073"
                           yFract="0.80954187"
                           z3="10.11005"
                           zFract="0.42069985"/>
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                           id="a22"
                           x3="5.16544"
                           xFract="0.8095416"
                           y3="1.02031"
                           yFract="0.20801809"
                           z3="10.11005"
                           zFract="0.42069984"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.86212"
                           xFract="0.80974747"
                           y3="3.97174"
                           yFract="0.80974778"
                           z3="10.3216"
                           zFract="0.42083655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 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>
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                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16513"
                           xFract="0.13748908"
                           y3="0.67436"
                           yFract="0.13748672"
                           z3="5.89831"
                           zFract="0.25019714"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57087"
                           xFract="0.13755814"
                           y3="3.12069"
                           yFract="0.63623797"
                           z3="6.07202"
                           zFract="0.25024144"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98658"
                           xFract="0.63623745"
                           y3="0.67471"
                           yFract="0.13755808"
                           z3="6.07202"
                           zFract="0.25024145"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3994"
                           xFract="0.63714276"
                           y3="3.12513"
                           yFract="0.63714319"
                           z3="6.24755"
                           zFract="0.25033928"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42266"
                           xFract="0.28588062"
                           y3="1.40221"
                           yFract="0.28587884"
                           z3="8.46767"
                           zFract="0.35654359"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79822"
                           xFract="0.27752095"
                           y3="3.8790"
                           yFract="0.7908402"
                           z3="8.58084"
                           zFract="0.35401086"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2555"
                           xFract="0.7908409"
                           y3="1.36122"
                           yFract="0.27752191"
                           z3="8.58084"
                           zFract="0.35401083"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70524"
                           xFract="0.79123515"
                           y3="3.88094"
                           yFract="0.79123572"
                           z3="8.76295"
                           zFract="0.35418911"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89955"
                           xFract="0.46015656"
                           y3="2.25703"
                           yFract="0.46015727"
                           z3="9.30527"
                           zFract="0.38745378"/>
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                           id="a18"
                           x3="5.20426"
                           xFract="0.46018036"
                           y3="4.52794"
                           yFract="0.92314436"
                           z3="9.46514"
                           zFract="0.38743584"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51858"
                           xFract="0.92314492"
                           y3="2.25714"
                           yFract="0.4601797"
                           z3="9.46514"
                           zFract="0.38743585"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33072"
                           xFract="0.27503105"
                           y3="1.3490"
                           yFract="0.27503053"
                           z3="10.03232"
                           zFract="0.42432616"/>
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                           x3="3.45807"
                           xFract="0.20808668"
                           y3="3.97059"
                           yFract="0.80951332"
                           z3="10.10924"
                           zFract="0.42066432"/>
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                           id="a22"
                           x3="5.16547"
                           xFract="0.80951237"
                           y3="1.02065"
                           yFract="0.20808741"
                           z3="10.10924"
                           zFract="0.42066432"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.86187"
                           xFract="0.80971851"
                           y3="3.97159"
                           yFract="0.8097172"
                           z3="10.32076"
                           zFract="0.42080122"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16497"
                           xFract="0.13746892"
                           y3="0.67428"
                           yFract="0.13747041"
                           z3="5.89761"
                           zFract="0.25016751"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57093"
                           xFract="0.13755453"
                           y3="3.12083"
                           yFract="0.63626652"
                           z3="6.0712"
                           zFract="0.25020571"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98674"
                           xFract="0.63626675"
                           y3="0.6747"
                           yFract="0.13755604"
                           z3="6.0712"
                           zFract="0.25020569"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3994"
                           xFract="0.63714276"
                           y3="3.12513"
                           yFract="0.63714319"
                           z3="6.24658"
                           zFract="0.25029746"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42255"
                           xFract="0.28586727"
                           y3="1.40215"
                           yFract="0.28586661"
                           z3="8.4700"
                           zFract="0.35664442"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79733"
                           xFract="0.27730268"
                           y3="3.8796"
                           yFract="0.79096253"
                           z3="8.58102"
                           zFract="0.35402005"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25557"
                           xFract="0.79096194"
                           y3="1.36015"
                           yFract="0.27730376"
                           z3="8.58102"
                           zFract="0.35402004"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70618"
                           xFract="0.79134648"
                           y3="3.88148"
                           yFract="0.79134581"
                           z3="8.76333"
                           zFract="0.35420219"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.8988"
                           xFract="0.46006866"
                           y3="2.25659"
                           yFract="0.46006756"
                           z3="9.30794"
                           zFract="0.38757155"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20394"
                           xFract="0.46007199"
                           y3="4.52845"
                           yFract="0.92324834"
                           z3="9.46789"
                           zFract="0.38755447"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51887"
                           xFract="0.92325001"
                           y3="2.25661"
                           yFract="0.46007164"
                           z3="9.46789"
                           zFract="0.38755445"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33086"
                           xFract="0.27504767"
                           y3="1.34908"
                           yFract="0.27504684"
                           z3="10.02915"
                           zFract="0.424189"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.45902"
                           xFract="0.20829829"
                           y3="3.97016"
                           yFract="0.80942566"
                           z3="10.10682"
                           zFract="0.42055813"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.16557"
                           xFract="0.80942443"
                           y3="1.02169"
                           yFract="0.20829944"
                           z3="10.10682"
                           zFract="0.42055813"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.86112"
                           xFract="0.80962959"
                           y3="3.97116"
                           yFract="0.80962953"
                           z3="10.31825"
                           zFract="0.42069564"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1649"
                           xFract="0.13746061"
                           y3="0.67424"
                           yFract="0.13746226"
                           z3="5.8973"
                           zFract="0.25015439"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57096"
                           xFract="0.13755374"
                           y3="3.12089"
                           yFract="0.63627875"
                           z3="6.07084"
                           zFract="0.25019002"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98681"
                           xFract="0.63628014"
                           y3="0.67469"
                           yFract="0.137554"
                           z3="6.07084"
                           zFract="0.25019"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3994"
                           xFract="0.63714276"
                           y3="3.12513"
                           yFract="0.63714319"
                           z3="6.24615"
                           zFract="0.25027892"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4225"
                           xFract="0.28586147"
                           y3="1.40212"
                           yFract="0.28586049"
                           z3="8.47103"
                           zFract="0.35668901"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79694"
                           xFract="0.27720733"
                           y3="3.87986"
                           yFract="0.79101553"
                           z3="8.5811"
                           zFract="0.35402413"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25561"
                           xFract="0.79101776"
                           y3="1.35967"
                           yFract="0.2772059"
                           z3="8.5811"
                           zFract="0.35402412"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70659"
                           xFract="0.79139459"
                           y3="3.88172"
                           yFract="0.79139475"
                           z3="8.76349"
                           zFract="0.35420764"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89847"
                           xFract="0.46002962"
                           y3="2.2564"
                           yFract="0.46002883"
                           z3="9.30912"
                           zFract="0.38762358"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.2038"
                           xFract="0.46002389"
                           y3="4.52868"
                           yFract="0.92329523"
                           z3="9.46911"
                           zFract="0.38760709"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51899"
                           xFract="0.92329458"
                           y3="2.25638"
                           yFract="0.46002475"
                           z3="9.46911"
                           zFract="0.38760709"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33091"
                           xFract="0.27505346"
                           y3="1.34911"
                           yFract="0.27505296"
                           z3="10.02775"
                           zFract="0.42412846"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.45943"
                           xFract="0.20839007"
                           y3="3.96997"
                           yFract="0.80938692"
                           z3="10.10576"
                           zFract="0.42051164"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.16561"
                           xFract="0.8093858"
                           y3="1.02214"
                           yFract="0.20839118"
                           z3="10.10576"
                           zFract="0.42051164"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.86079"
                           xFract="0.80959055"
                           y3="3.97097"
                           yFract="0.8095908"
                           z3="10.31714"
                           zFract="0.42064894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16487"
                           xFract="0.13745734"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.89702"
                           zFract="0.25014243"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57091"
                           xFract="0.1375449"
                           y3="3.12089"
                           yFract="0.63627875"
                           z3="6.07038"
                           zFract="0.25017032"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98677"
                           xFract="0.63627815"
                           y3="0.67464"
                           yFract="0.13754381"
                           z3="6.07038"
                           zFract="0.25017035"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39943"
                           xFract="0.63714603"
                           y3="3.12515"
                           yFract="0.63714727"
                           z3="6.24556"
                           zFract="0.25025338"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42268"
                           xFract="0.28588212"
                           y3="1.40223"
                           yFract="0.28588292"
                           z3="8.47007"
                           zFract="0.35664698"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79728"
                           xFract="0.2772715"
                           y3="3.87982"
                           yFract="0.79100738"
                           z3="8.57996"
                           zFract="0.35397414"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25574"
                           xFract="0.79100825"
                           y3="1.35999"
                           yFract="0.27727114"
                           z3="8.57996"
                           zFract="0.35397414"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70647"
                           xFract="0.79138048"
                           y3="3.88165"
                           yFract="0.79138047"
                           z3="8.76234"
                           zFract="0.35415848"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.8979"
                           xFract="0.45996236"
                           y3="2.25607"
                           yFract="0.45996155"
                           z3="9.31129"
                           zFract="0.38771915"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20354"
                           xFract="0.45994238"
                           y3="4.52903"
                           yFract="0.92336659"
                           z3="9.47137"
                           zFract="0.38770468"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51916"
                           xFract="0.92336526"
                           y3="2.25598"
                           yFract="0.4599432"
                           z3="9.47137"
                           zFract="0.38770469"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33087"
                           xFract="0.27504842"
                           y3="1.34909"
                           yFract="0.27504888"
                           z3="10.02765"
                           zFract="0.42412428"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.45995"
                           xFract="0.20851246"
                           y3="3.96967"
                           yFract="0.80932576"
                           z3="10.10496"
                           zFract="0.42047623"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.16561"
                           xFract="0.80932487"
                           y3="1.02274"
                           yFract="0.20851351"
                           z3="10.10496"
                           zFract="0.42047623"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.86027"
                           xFract="0.80952909"
                           y3="3.97067"
                           yFract="0.80952963"
                           z3="10.31634"
                           zFract="0.42061628"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16476"
                           xFract="0.137445"
                           y3="0.67415"
                           yFract="0.13744391"
                           z3="5.8962"
                           zFract="0.25010747"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57073"
                           xFract="0.13751511"
                           y3="3.12087"
                           yFract="0.63627467"
                           z3="6.0690"
                           zFract="0.25011133"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98667"
                           xFract="0.63627468"
                           y3="0.6745"
                           yFract="0.13751527"
                           z3="6.0690"
                           zFract="0.25011133"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39952"
                           xFract="0.63715687"
                           y3="3.1252"
                           yFract="0.63715746"
                           z3="6.24379"
                           zFract="0.25017675"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42323"
                           xFract="0.28594686"
                           y3="1.40255"
                           yFract="0.28594816"
                           z3="8.46719"
                           zFract="0.35652087"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79832"
                           xFract="0.27746754"
                           y3="3.8797"
                           yFract="0.79098291"
                           z3="8.57656"
                           zFract="0.353825"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25615"
                           xFract="0.79098323"
                           y3="1.36095"
                           yFract="0.27746686"
                           z3="8.57656"
                           zFract="0.353825"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70611"
                           xFract="0.79133817"
                           y3="3.88144"
                           yFract="0.79133766"
                           z3="8.75886"
                           zFract="0.35400972"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89621"
                           xFract="0.45976313"
                           y3="2.25509"
                           yFract="0.45976175"
                           z3="9.3178"
                           zFract="0.38800578"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20276"
                           xFract="0.45969887"
                           y3="4.53007"
                           yFract="0.92357862"
                           z3="9.47815"
                           zFract="0.38799747"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51968"
                           xFract="0.92357906"
                           y3="2.25478"
                           yFract="0.45969855"
                           z3="9.47815"
                           zFract="0.38799746"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33072"
                           xFract="0.27503105"
                           y3="1.3490"
                           yFract="0.27503053"
                           z3="10.02733"
                           zFract="0.42411102"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.4615"
                           xFract="0.20887686"
                           y3="3.96878"
                           yFract="0.80914431"
                           z3="10.10258"
                           zFract="0.42037089"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.16561"
                           xFract="0.80914409"
                           y3="1.02452"
                           yFract="0.20887641"
                           z3="10.10258"
                           zFract="0.4203709"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85871"
                           xFract="0.80934471"
                           y3="3.96977"
                           yFract="0.80934614"
                           z3="10.31394"
                           zFract="0.4205183"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16471"
                           xFract="0.13743921"
                           y3="0.67412"
                           yFract="0.13743779"
                           z3="5.89584"
                           zFract="0.25009213"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57065"
                           xFract="0.13750097"
                           y3="3.12087"
                           yFract="0.63627467"
                           z3="6.06841"
                           zFract="0.2500861"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98663"
                           xFract="0.63627472"
                           y3="0.67443"
                           yFract="0.13750099"
                           z3="6.06841"
                           zFract="0.2500861"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24303"
                           zFract="0.25014385"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42347"
                           xFract="0.28597608"
                           y3="1.40268"
                           yFract="0.28597467"
                           z3="8.46595"
                           zFract="0.35646657"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79877"
                           xFract="0.27755217"
                           y3="3.87965"
                           yFract="0.79097272"
                           z3="8.57509"
                           zFract="0.35376051"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25633"
                           xFract="0.79097341"
                           y3="1.36136"
                           yFract="0.27755045"
                           z3="8.57509"
                           zFract="0.35376052"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70595"
                           xFract="0.79131902"
                           y3="3.88135"
                           yFract="0.79131931"
                           z3="8.75736"
                           zFract="0.3539456"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89547"
                           xFract="0.45967496"
                           y3="2.25467"
                           yFract="0.45967612"
                           z3="9.32061"
                           zFract="0.38812952"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20242"
                           xFract="0.45959306"
                           y3="4.53052"
                           yFract="0.92367036"
                           z3="9.48108"
                           zFract="0.388124"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.5199"
                           xFract="0.92366974"
                           y3="2.25427"
                           yFract="0.45959457"
                           z3="9.48108"
                           zFract="0.38812399"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33066"
                           xFract="0.27502349"
                           y3="1.34897"
                           yFract="0.27502441"
                           z3="10.02719"
                           zFract="0.42410519"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46217"
                           xFract="0.20903491"
                           y3="3.96839"
                           yFract="0.80906479"
                           z3="10.10155"
                           zFract="0.42032531"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.16561"
                           xFract="0.8090659"
                           y3="1.02529"
                           yFract="0.2090334"
                           z3="10.10155"
                           zFract="0.42032532"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85804"
                           xFract="0.80926587"
                           y3="3.96938"
                           yFract="0.80926663"
                           z3="10.31291"
                           zFract="0.42047625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16483"
                           xFract="0.13745331"
                           y3="0.67419"
                           yFract="0.13745206"
                           z3="5.89554"
                           zFract="0.25007877"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57074"
                           xFract="0.13754836"
                           y3="3.12056"
                           yFract="0.63621147"
                           z3="6.06817"
                           zFract="0.25007599"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98641"
                           xFract="0.63621247"
                           y3="0.67466"
                           yFract="0.13754789"
                           z3="6.06817"
                           zFract="0.25007598"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24275"
                           zFract="0.25013177"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42315"
                           xFract="0.28593779"
                           y3="1.4025"
                           yFract="0.28593797"
                           z3="8.46631"
                           zFract="0.35648321"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80084"
                           xFract="0.27805013"
                           y3="3.87835"
                           yFract="0.79070768"
                           z3="8.57493"
                           zFract="0.35375013"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25624"
                           xFract="0.79070869"
                           y3="1.36381"
                           yFract="0.27804995"
                           z3="8.57493"
                           zFract="0.35375012"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70406"
                           xFract="0.79109662"
                           y3="3.88025"
                           yFract="0.79109505"
                           z3="8.75646"
                           zFract="0.35391347"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89529"
                           xFract="0.45965431"
                           y3="2.25456"
                           yFract="0.45965369"
                           z3="9.32172"
                           zFract="0.38817802"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20231"
                           xFract="0.45956854"
                           y3="4.53057"
                           yFract="0.92368056"
                           z3="9.48225"
                           zFract="0.38817466"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51988"
                           xFract="0.92367941"
                           y3="2.25414"
                           yFract="0.45956807"
                           z3="9.48225"
                           zFract="0.38817468"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33064"
                           xFract="0.27502097"
                           y3="1.34896"
                           yFract="0.27502238"
                           z3="10.02675"
                           zFract="0.42408628"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46264"
                           xFract="0.20914542"
                           y3="3.96812"
                           yFract="0.80900975"
                           z3="10.10061"
                           zFract="0.42028396"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.1656"
                           xFract="0.80900827"
                           y3="1.02584"
                           yFract="0.20914553"
                           z3="10.10061"
                           zFract="0.42028398"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85755"
                           xFract="0.8092087"
                           y3="3.96909"
                           yFract="0.80920751"
                           z3="10.31195"
                           zFract="0.4204366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16487"
                           xFract="0.13745734"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.89541"
                           zFract="0.25007301"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57078"
                           xFract="0.13756863"
                           y3="3.12043"
                           yFract="0.63618497"
                           z3="6.06807"
                           zFract="0.25007177"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98632"
                           xFract="0.63618641"
                           y3="0.67476"
                           yFract="0.13756827"
                           z3="6.06807"
                           zFract="0.25007176"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24263"
                           zFract="0.2501266"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42302"
                           xFract="0.28592293"
                           y3="1.40242"
                           yFract="0.28592166"
                           z3="8.46646"
                           zFract="0.35649015"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80172"
                           xFract="0.27826156"
                           y3="3.8778"
                           yFract="0.79059555"
                           z3="8.57487"
                           zFract="0.35374606"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2562"
                           xFract="0.790596"
                           y3="1.36485"
                           yFract="0.27826199"
                           z3="8.57487"
                           zFract="0.35374605"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70325"
                           xFract="0.79100014"
                           y3="3.87979"
                           yFract="0.79100126"
                           z3="8.75609"
                           zFract="0.35390035"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89522"
                           xFract="0.459646"
                           y3="2.25452"
                           yFract="0.45964554"
                           z3="9.32219"
                           zFract="0.38819853"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20226"
                           xFract="0.45955767"
                           y3="4.53059"
                           yFract="0.92368463"
                           z3="9.48275"
                           zFract="0.38819632"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51987"
                           xFract="0.92368272"
                           y3="2.25409"
                           yFract="0.45955787"
                           z3="9.48275"
                           zFract="0.38819634"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33064"
                           xFract="0.27502198"
                           y3="1.34895"
                           yFract="0.27502034"
                           z3="10.02656"
                           zFract="0.42407811"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46284"
                           xFract="0.20919296"
                           y3="3.9680"
                           yFract="0.80898528"
                           z3="10.10021"
                           zFract="0.42026637"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.1656"
                           xFract="0.80898491"
                           y3="1.02607"
                           yFract="0.20919242"
                           z3="10.10021"
                           zFract="0.42026638"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85734"
                           xFract="0.80918376"
                           y3="3.96897"
                           yFract="0.80918304"
                           z3="10.31154"
                           zFract="0.42041966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16488"
                           xFract="0.1374591"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.89539"
                           zFract="0.25007212"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57078"
                           xFract="0.13756965"
                           y3="3.12042"
                           yFract="0.63618293"
                           z3="6.06806"
                           zFract="0.25007136"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9863"
                           xFract="0.63618185"
                           y3="0.67477"
                           yFract="0.13757031"
                           z3="6.06806"
                           zFract="0.25007136"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24262"
                           zFract="0.25012617"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4230"
                           xFract="0.28592041"
                           y3="1.40241"
                           yFract="0.28591962"
                           z3="8.46648"
                           zFract="0.35649108"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80183"
                           xFract="0.27828811"
                           y3="3.87773"
                           yFract="0.79058127"
                           z3="8.57486"
                           zFract="0.35374545"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25619"
                           xFract="0.79058103"
                           y3="1.36498"
                           yFract="0.27828849"
                           z3="8.57486"
                           zFract="0.35374545"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70315"
                           xFract="0.79098855"
                           y3="3.87973"
                           yFract="0.79098903"
                           z3="8.75604"
                           zFract="0.35389855"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89521"
                           xFract="0.45964525"
                           y3="2.25451"
                           yFract="0.4596435"
                           z3="9.32224"
                           zFract="0.38820073"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20225"
                           xFract="0.4595559"
                           y3="4.53059"
                           yFract="0.92368463"
                           z3="9.48281"
                           zFract="0.38819893"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51987"
                           xFract="0.92368373"
                           y3="2.25408"
                           yFract="0.45955583"
                           z3="9.48281"
                           zFract="0.38819894"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33064"
                           xFract="0.27502198"
                           y3="1.34895"
                           yFract="0.27502034"
                           z3="10.02653"
                           zFract="0.42407681"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46287"
                           xFract="0.2092003"
                           y3="3.96798"
                           yFract="0.8089812"
                           z3="10.10016"
                           zFract="0.42026416"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.1656"
                           xFract="0.80898187"
                           y3="1.0261"
                           yFract="0.20919854"
                           z3="10.10016"
                           zFract="0.42026418"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85732"
                           xFract="0.80918124"
                           y3="3.96896"
                           yFract="0.809181"
                           z3="10.31149"
                           zFract="0.42041757"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16488"
                           xFract="0.1374591"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.8954"
                           zFract="0.25007255"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57078"
                           xFract="0.13756863"
                           y3="3.12043"
                           yFract="0.63618497"
                           z3="6.06807"
                           zFract="0.25007177"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98631"
                           xFract="0.63618362"
                           y3="0.67477"
                           yFract="0.13757031"
                           z3="6.06807"
                           zFract="0.25007177"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24263"
                           zFract="0.2501266"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42301"
                           xFract="0.28592117"
                           y3="1.40242"
                           yFract="0.28592166"
                           z3="8.46647"
                           zFract="0.3564906"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80177"
                           xFract="0.27827344"
                           y3="3.87777"
                           yFract="0.79058943"
                           z3="8.57486"
                           zFract="0.35374555"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25619"
                           xFract="0.79058814"
                           y3="1.36491"
                           yFract="0.27827422"
                           z3="8.57486"
                           zFract="0.35374555"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.7032"
                           xFract="0.79099435"
                           y3="3.87976"
                           yFract="0.79099515"
                           z3="8.75606"
                           zFract="0.35389924"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89521"
                           xFract="0.45964423"
                           y3="2.25452"
                           yFract="0.45964554"
                           z3="9.32221"
                           zFract="0.38819942"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20225"
                           xFract="0.4595559"
                           y3="4.53059"
                           yFract="0.92368463"
                           z3="9.48278"
                           zFract="0.38819764"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51987"
                           xFract="0.92368373"
                           y3="2.25408"
                           yFract="0.45955583"
                           z3="9.48278"
                           zFract="0.38819765"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33064"
                           xFract="0.27502198"
                           y3="1.34895"
                           yFract="0.27502034"
                           z3="10.02655"
                           zFract="0.42407768"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46285"
                           xFract="0.20919575"
                           y3="3.96799"
                           yFract="0.80898324"
                           z3="10.10019"
                           zFract="0.42026549"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.1656"
                           xFract="0.80898288"
                           y3="1.02609"
                           yFract="0.2091965"
                           z3="10.10019"
                           zFract="0.42026549"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85733"
                           xFract="0.809182"
                           y3="3.96897"
                           yFract="0.80918304"
                           z3="10.31152"
                           zFract="0.42041882"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 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>
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                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16488"
                           xFract="0.1374591"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.89539"
                           zFract="0.25007212"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57078"
                           xFract="0.13756965"
                           y3="3.12042"
                           yFract="0.63618293"
                           z3="6.06806"
                           zFract="0.25007136"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98631"
                           xFract="0.63618362"
                           y3="0.67477"
                           yFract="0.13757031"
                           z3="6.06806"
                           zFract="0.25007134"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24262"
                           zFract="0.25012617"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4230"
                           xFract="0.28592041"
                           y3="1.40241"
                           yFract="0.28591962"
                           z3="8.46647"
                           zFract="0.35649065"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8018"
                           xFract="0.27828078"
                           y3="3.87775"
                           yFract="0.79058535"
                           z3="8.57486"
                           zFract="0.3537455"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25619"
                           xFract="0.79058509"
                           y3="1.36494"
                           yFract="0.27828034"
                           z3="8.57486"
                           zFract="0.35374551"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70318"
                           xFract="0.79099284"
                           y3="3.87974"
                           yFract="0.79099107"
                           z3="8.75605"
                           zFract="0.35389889"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89521"
                           xFract="0.45964525"
                           y3="2.25451"
                           yFract="0.4596435"
                           z3="9.32223"
                           zFract="0.3882003"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20225"
                           xFract="0.4595559"
                           y3="4.53059"
                           yFract="0.92368463"
                           z3="9.48279"
                           zFract="0.38819807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51987"
                           xFract="0.92368373"
                           y3="2.25408"
                           yFract="0.45955583"
                           z3="9.48279"
                           zFract="0.38819808"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33064"
                           xFract="0.27502198"
                           y3="1.34895"
                           yFract="0.27502034"
                           z3="10.02654"
                           zFract="0.42407725"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46286"
                           xFract="0.20919751"
                           y3="3.96799"
                           yFract="0.80898324"
                           z3="10.10017"
                           zFract="0.4202646"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.1656"
                           xFract="0.80898187"
                           y3="1.0261"
                           yFract="0.20919854"
                           z3="10.10017"
                           zFract="0.42026461"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85732"
                           xFract="0.80918124"
                           y3="3.96896"
                           yFract="0.809181"
                           z3="10.31151"
                           zFract="0.42041844"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16488"
                           xFract="0.1374591"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.8954"
                           zFract="0.25007255"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57078"
                           xFract="0.13756965"
                           y3="3.12042"
                           yFract="0.63618293"
                           z3="6.06806"
                           zFract="0.25007136"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98631"
                           xFract="0.63618362"
                           y3="0.67477"
                           yFract="0.13757031"
                           z3="6.06806"
                           zFract="0.25007134"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24262"
                           zFract="0.25012617"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4230"
                           xFract="0.28592041"
                           y3="1.40241"
                           yFract="0.28591962"
                           z3="8.46647"
                           zFract="0.35649065"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80179"
                           xFract="0.278278"
                           y3="3.87776"
                           yFract="0.79058739"
                           z3="8.57486"
                           zFract="0.35374551"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25619"
                           xFract="0.79058611"
                           y3="1.36493"
                           yFract="0.2782783"
                           z3="8.57486"
                           zFract="0.35374552"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70319"
                           xFract="0.79099359"
                           y3="3.87975"
                           yFract="0.79099311"
                           z3="8.75605"
                           zFract="0.35389885"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89521"
                           xFract="0.45964423"
                           y3="2.25452"
                           yFract="0.45964554"
                           z3="9.32222"
                           zFract="0.38819985"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20225"
                           xFract="0.4595559"
                           y3="4.53059"
                           yFract="0.92368463"
                           z3="9.48279"
                           zFract="0.38819807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51987"
                           xFract="0.92368373"
                           y3="2.25408"
                           yFract="0.45955583"
                           z3="9.48279"
                           zFract="0.38819808"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33064"
                           xFract="0.27502198"
                           y3="1.34895"
                           yFract="0.27502034"
                           z3="10.02654"
                           zFract="0.42407725"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46286"
                           xFract="0.20919751"
                           y3="3.96799"
                           yFract="0.80898324"
                           z3="10.10018"
                           zFract="0.42026504"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.1656"
                           xFract="0.80898288"
                           y3="1.02609"
                           yFract="0.2091965"
                           z3="10.10018"
                           zFract="0.42026506"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85733"
                           xFract="0.80918301"
                           y3="3.96896"
                           yFract="0.809181"
                           z3="10.31151"
                           zFract="0.42041841"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
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                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16488"
                           xFract="0.1374591"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.8954"
                           zFract="0.25007255"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57078"
                           xFract="0.13756965"
                           y3="3.12042"
                           yFract="0.63618293"
                           z3="6.06806"
                           zFract="0.25007136"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98631"
                           xFract="0.63618362"
                           y3="0.67477"
                           yFract="0.13757031"
                           z3="6.06806"
                           zFract="0.25007134"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24262"
                           zFract="0.25012617"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4230"
                           xFract="0.28592041"
                           y3="1.40241"
                           yFract="0.28591962"
                           z3="8.46647"
                           zFract="0.35649065"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8018"
                           xFract="0.27828078"
                           y3="3.87775"
                           yFract="0.79058535"
                           z3="8.57486"
                           zFract="0.3537455"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25619"
                           xFract="0.79058509"
                           y3="1.36494"
                           yFract="0.27828034"
                           z3="8.57486"
                           zFract="0.35374551"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70318"
                           xFract="0.79099183"
                           y3="3.87975"
                           yFract="0.79099311"
                           z3="8.75605"
                           zFract="0.35389888"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89521"
                           xFract="0.45964525"
                           y3="2.25451"
                           yFract="0.4596435"
                           z3="9.32223"
                           zFract="0.3882003"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20225"
                           xFract="0.4595559"
                           y3="4.53059"
                           yFract="0.92368463"
                           z3="9.48279"
                           zFract="0.38819807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51987"
                           xFract="0.92368373"
                           y3="2.25408"
                           yFract="0.45955583"
                           z3="9.48279"
                           zFract="0.38819808"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33064"
                           xFract="0.27502198"
                           y3="1.34895"
                           yFract="0.27502034"
                           z3="10.02654"
                           zFract="0.42407725"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46286"
                           xFract="0.20919751"
                           y3="3.96799"
                           yFract="0.80898324"
                           z3="10.10018"
                           zFract="0.42026504"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.1656"
                           xFract="0.80898187"
                           y3="1.0261"
                           yFract="0.20919854"
                           z3="10.10018"
                           zFract="0.42026504"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85732"
                           xFract="0.80918124"
                           y3="3.96896"
                           yFract="0.809181"
                           z3="10.31151"
                           zFract="0.42041844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 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="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16488"
                           xFract="0.1374591"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.8954"
                           zFract="0.25007255"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57078"
                           xFract="0.13756965"
                           y3="3.12042"
                           yFract="0.63618293"
                           z3="6.06806"
                           zFract="0.25007136"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98631"
                           xFract="0.63618362"
                           y3="0.67477"
                           yFract="0.13757031"
                           z3="6.06806"
                           zFract="0.25007134"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24262"
                           zFract="0.25012617"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4230"
                           xFract="0.28592041"
                           y3="1.40241"
                           yFract="0.28591962"
                           z3="8.46647"
                           zFract="0.35649065"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80179"
                           xFract="0.27827901"
                           y3="3.87775"
                           yFract="0.79058535"
                           z3="8.57486"
                           zFract="0.35374552"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25619"
                           xFract="0.79058611"
                           y3="1.36493"
                           yFract="0.2782783"
                           z3="8.57486"
                           zFract="0.35374552"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70318"
                           xFract="0.79099183"
                           y3="3.87975"
                           yFract="0.79099311"
                           z3="8.75605"
                           zFract="0.35389888"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89521"
                           xFract="0.45964423"
                           y3="2.25452"
                           yFract="0.45964554"
                           z3="9.32223"
                           zFract="0.38820028"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20225"
                           xFract="0.4595559"
                           y3="4.53059"
                           yFract="0.92368463"
                           z3="9.48279"
                           zFract="0.38819807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51987"
                           xFract="0.92368373"
                           y3="2.25408"
                           yFract="0.45955583"
                           z3="9.48279"
                           zFract="0.38819808"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33064"
                           xFract="0.27502198"
                           y3="1.34895"
                           yFract="0.27502034"
                           z3="10.02654"
                           zFract="0.42407725"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46286"
                           xFract="0.20919751"
                           y3="3.96799"
                           yFract="0.80898324"
                           z3="10.10018"
                           zFract="0.42026504"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.1656"
                           xFract="0.80898288"
                           y3="1.02609"
                           yFract="0.2091965"
                           z3="10.10018"
                           zFract="0.42026506"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85732"
                           xFract="0.80918124"
                           y3="3.96896"
                           yFract="0.809181"
                           z3="10.31151"
                           zFract="0.42041844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 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="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16488"
                           xFract="0.1374591"
                           y3="0.67422"
                           yFract="0.13745818"
                           z3="5.8954"
                           zFract="0.25007255"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57078"
                           xFract="0.13756965"
                           y3="3.12042"
                           yFract="0.63618293"
                           z3="6.06806"
                           zFract="0.25007136"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98631"
                           xFract="0.63618362"
                           y3="0.67477"
                           yFract="0.13757031"
                           z3="6.06806"
                           zFract="0.25007134"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39956"
                           xFract="0.63716191"
                           y3="3.12522"
                           yFract="0.63716154"
                           z3="6.24262"
                           zFract="0.25012617"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4230"
                           xFract="0.28592041"
                           y3="1.40241"
                           yFract="0.28591962"
                           z3="8.46647"
                           zFract="0.35649065"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80179"
                           xFract="0.27827901"
                           y3="3.87775"
                           yFract="0.79058535"
                           z3="8.57486"
                           zFract="0.35374552"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25619"
                           xFract="0.79058509"
                           y3="1.36494"
                           yFract="0.27828034"
                           z3="8.57486"
                           zFract="0.35374551"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70318"
                           xFract="0.79099183"
                           y3="3.87975"
                           yFract="0.79099311"
                           z3="8.75605"
                           zFract="0.35389888"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89521"
                           xFract="0.45964525"
                           y3="2.25451"
                           yFract="0.4596435"
                           z3="9.32223"
                           zFract="0.3882003"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20225"
                           xFract="0.4595559"
                           y3="4.53059"
                           yFract="0.92368463"
                           z3="9.48279"
                           zFract="0.38819807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51987"
                           xFract="0.92368373"
                           y3="2.25408"
                           yFract="0.45955583"
                           z3="9.48279"
                           zFract="0.38819808"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33064"
                           xFract="0.27502198"
                           y3="1.34895"
                           yFract="0.27502034"
                           z3="10.02654"
                           zFract="0.42407725"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46286"
                           xFract="0.20919751"
                           y3="3.96799"
                           yFract="0.80898324"
                           z3="10.10018"
                           zFract="0.42026504"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.1656"
                           xFract="0.80898288"
                           y3="1.02609"
                           yFract="0.2091965"
                           z3="10.10018"
                           zFract="0.42026506"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85732"
                           xFract="0.80918124"
                           y3="3.96896"
                           yFract="0.809181"
                           z3="10.31151"
                           zFract="0.42041844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1649"
                           xFract="0.13746162"
                           y3="0.67423"
                           yFract="0.13746022"
                           z3="5.8954"
                           zFract="0.25007249"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57077"
                           xFract="0.1375689"
                           y3="3.12041"
                           yFract="0.63618089"
                           z3="6.06832"
                           zFract="0.25008261"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98629"
                           xFract="0.6361811"
                           y3="0.67476"
                           yFract="0.13756827"
                           z3="6.06832"
                           zFract="0.25008261"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39958"
                           xFract="0.63716443"
                           y3="3.12523"
                           yFract="0.63716358"
                           z3="6.24247"
                           zFract="0.25011963"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4229"
                           xFract="0.28590883"
                           y3="1.40235"
                           yFract="0.28590739"
                           z3="8.46644"
                           zFract="0.35648971"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80166"
                           xFract="0.27827939"
                           y3="3.87752"
                           yFract="0.79053846"
                           z3="8.57486"
                           zFract="0.35374622"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25592"
                           xFract="0.79053838"
                           y3="1.36493"
                           yFract="0.2782783"
                           z3="8.57486"
                           zFract="0.35374623"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70306"
                           xFract="0.79097772"
                           y3="3.87968"
                           yFract="0.79097884"
                           z3="8.75588"
                           zFract="0.35389197"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89526"
                           xFract="0.45965002"
                           y3="2.25455"
                           yFract="0.45965166"
                           z3="9.32229"
                           zFract="0.38820269"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20232"
                           xFract="0.4595764"
                           y3="4.53051"
                           yFract="0.92366832"
                           z3="9.48282"
                           zFract="0.3881993"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51983"
                           xFract="0.92366651"
                           y3="2.25418"
                           yFract="0.45957622"
                           z3="9.48282"
                           zFract="0.38819933"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.3306"
                           xFract="0.27501694"
                           y3="1.34893"
                           yFract="0.27501626"
                           z3="10.0269"
                           zFract="0.4240929"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46297"
                           xFract="0.20922508"
                           y3="3.96791"
                           yFract="0.80896693"
                           z3="10.09993"
                           zFract="0.42025409"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.16559"
                           xFract="0.8089669"
                           y3="1.02623"
                           yFract="0.20922504"
                           z3="10.09993"
                           zFract="0.42025409"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85715"
                           xFract="0.80916135"
                           y3="3.96886"
                           yFract="0.80916062"
                           z3="10.31082"
                           zFract="0.42038929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16491"
                           xFract="0.13746238"
                           y3="0.67424"
                           yFract="0.13746226"
                           z3="5.89541"
                           zFract="0.25007288"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57075"
                           xFract="0.13756536"
                           y3="3.12041"
                           yFract="0.63618089"
                           z3="6.06852"
                           zFract="0.25009128"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98628"
                           xFract="0.63618035"
                           y3="0.67475"
                           yFract="0.13756623"
                           z3="6.06852"
                           zFract="0.25009128"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3996"
                           xFract="0.63716695"
                           y3="3.12524"
                           yFract="0.63716562"
                           z3="6.24235"
                           zFract="0.25011439"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42281"
                           xFract="0.285898"
                           y3="1.4023"
                           yFract="0.28589719"
                           z3="8.46641"
                           zFract="0.35648873"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80155"
                           xFract="0.27827822"
                           y3="3.87734"
                           yFract="0.79050176"
                           z3="8.57485"
                           zFract="0.35374635"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25572"
                           xFract="0.79050302"
                           y3="1.36493"
                           yFract="0.2782783"
                           z3="8.57485"
                           zFract="0.35374633"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70297"
                           xFract="0.79096791"
                           y3="3.87962"
                           yFract="0.7909666"
                           z3="8.75574"
                           zFract="0.35388626"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89531"
                           xFract="0.45965683"
                           y3="2.25457"
                           yFract="0.45965573"
                           z3="9.32234"
                           zFract="0.38820469"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20236"
                           xFract="0.45959058"
                           y3="4.53044"
                           yFract="0.92365405"
                           z3="9.48284"
                           zFract="0.38820016"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.5198"
                           xFract="0.92365409"
                           y3="2.25425"
                           yFract="0.45959049"
                           z3="9.48284"
                           zFract="0.38820016"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33057"
                           xFract="0.27501265"
                           y3="1.34892"
                           yFract="0.27501422"
                           z3="10.02718"
                           zFract="0.42410507"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46306"
                           xFract="0.2092481"
                           y3="3.96784"
                           yFract="0.80895266"
                           z3="10.09973"
                           zFract="0.42024534"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.16557"
                           xFract="0.80895219"
                           y3="1.02634"
                           yFract="0.20924747"
                           z3="10.09973"
                           zFract="0.42024535"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85702"
                           xFract="0.80914547"
                           y3="3.96879"
                           yFract="0.80914635"
                           z3="10.31029"
                           zFract="0.42036689"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 16" elementType="H Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3121.248</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1649"
                           xFract="0.13746061"
                           y3="0.67424"
                           yFract="0.13746226"
                           z3="5.89546"
                           zFract="0.25007506"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57077"
                           xFract="0.13756687"
                           y3="3.12043"
                           yFract="0.63618497"
                           z3="6.06865"
                           zFract="0.2500968"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98631"
                           xFract="0.63618565"
                           y3="0.67475"
                           yFract="0.13756623"
                           z3="6.06865"
                           zFract="0.2500968"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39957"
                           xFract="0.63716266"
                           y3="3.12523"
                           yFract="0.63716358"
                           z3="6.24219"
                           zFract="0.25010759"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42259"
                           xFract="0.28587231"
                           y3="1.40217"
                           yFract="0.28587069"
                           z3="8.46673"
                           zFract="0.3565033"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80128"
                           xFract="0.27822947"
                           y3="3.87735"
                           yFract="0.7905038"
                           z3="8.57466"
                           zFract="0.35373886"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25558"
                           xFract="0.79050264"
                           y3="1.36469"
                           yFract="0.27822937"
                           z3="8.57466"
                           zFract="0.35373888"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.70282"
                           xFract="0.79095053"
                           y3="3.87953"
                           yFract="0.79094825"
                           z3="8.75502"
                           zFract="0.35385575"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.89537"
                           xFract="0.45966338"
                           y3="2.25461"
                           yFract="0.45966389"
                           z3="9.32243"
                           zFract="0.38820835"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.20242"
                           xFract="0.45961439"
                           y3="4.53031"
                           yFract="0.92362755"
                           z3="9.48278"
                           zFract="0.38819762"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51972"
                           xFract="0.92362777"
                           y3="2.25437"
                           yFract="0.45961496"
                           z3="9.48278"
                           zFract="0.3881976"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.33052"
                           xFract="0.27500686"
                           y3="1.34889"
                           yFract="0.2750081"
                           z3="10.02739"
                           zFract="0.4241143"/>
                     <atom elementType="H"
                           id="a21"
                           x3="3.46311"
                           xFract="0.2092671"
                           y3="3.96774"
                           yFract="0.80893227"
                           z3="10.09971"
                           zFract="0.42024449"/>
                     <atom elementType="H"
                           id="a22"
                           x3="5.16551"
                           xFract="0.80893143"
                           y3="1.02644"
                           yFract="0.20926786"
                           z3="10.09971"
                           zFract="0.4202445"/>
                     <atom elementType="H"
                           id="a23"
                           x3="6.85683"
                           xFract="0.80912306"
                           y3="3.96868"
                           yFract="0.80912392"
                           z3="10.30982"
                           zFract="0.42034729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H7Pt16">
                     <atomArray count="7 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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="23">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 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="23">-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 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="23">0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 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="23">0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 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">0.006</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.006</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-86.00482418</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-85.97219832</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-85.99394889</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.5218</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5313762E-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="Pt"
                        id="a1"
                        x3="2.86416"
                        xFract="0.33797839"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.39371"
                        zFract="0.04999987"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27303"
                        xFract="0.33797824"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.5668"
                        zFract="0.04999982"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69249"
                        xFract="0.83797857"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.5668"
                        zFract="0.04999983"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10136"
                        xFract="0.83797842"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.73989"
                        zFract="0.04999977"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13531"
                        xFract="0.48797744"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.81699"
                        zFract="0.15000021"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54418"
                        xFract="0.48797729"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="3.99008"
                        zFract="0.15000016"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96364"
                        xFract="0.98797762"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.99008"
                        zFract="0.15000017"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37251"
                        xFract="0.98797747"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="4.16317"
                        zFract="0.15000011"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.1649"
                        xFract="0.13746061"
                        y3="0.67424"
                        yFract="0.13746226"
                        z3="5.89546"
                        zFract="0.25007506"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.57077"
                        xFract="0.13756687"
                        y3="3.12043"
                        yFract="0.63618497"
                        z3="6.06865"
                        zFract="0.2500968"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.98631"
                        xFract="0.63618565"
                        y3="0.67475"
                        yFract="0.13756623"
                        z3="6.06865"
                        zFract="0.2500968"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.39957"
                        xFract="0.63716266"
                        y3="3.12523"
                        yFract="0.63716358"
                        z3="6.24219"
                        zFract="0.25010759"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.42259"
                        xFract="0.28587231"
                        y3="1.40217"
                        yFract="0.28587069"
                        z3="8.46673"
                        zFract="0.3565033"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.80128"
                        xFract="0.27822947"
                        y3="3.87735"
                        yFract="0.7905038"
                        z3="8.57466"
                        zFract="0.35373886"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.25558"
                        xFract="0.79050264"
                        y3="1.36469"
                        yFract="0.27822937"
                        z3="8.57466"
                        zFract="0.35373888"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.70282"
                        xFract="0.79095053"
                        y3="3.87953"
                        yFract="0.79094825"
                        z3="8.75502"
                        zFract="0.35385575"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.89537"
                        xFract="0.45966338"
                        y3="2.25461"
                        yFract="0.45966389"
                        z3="9.32243"
                        zFract="0.38820835"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.20242"
                        xFract="0.45961439"
                        y3="4.53031"
                        yFract="0.92362755"
                        z3="9.48278"
                        zFract="0.38819762"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.51972"
                        xFract="0.92362777"
                        y3="2.25437"
                        yFract="0.45961496"
                        z3="9.48278"
                        zFract="0.3881976"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.33052"
                        xFract="0.27500686"
                        y3="1.34889"
                        yFract="0.2750081"
                        z3="10.02739"
                        zFract="0.4241143"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.46311"
                        xFract="0.2092671"
                        y3="3.96774"
                        yFract="0.80893227"
                        z3="10.09971"
                        zFract="0.42024449"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.16551"
                        xFract="0.80893143"
                        y3="1.02644"
                        yFract="0.20926786"
                        z3="10.09971"
                        zFract="0.4202445"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.85683"
                        xFract="0.80912306"
                        y3="3.96868"
                        yFract="0.80912392"
                        z3="10.30982"
                        zFract="0.42034729"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H7Pt16">
                  <atomArray count="7 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
