<?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">2025-04-11T16:54:18.000</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="1.15617765"
                        xFract="0.13625135"
                        y3="0.67096398"
                        yFract="0.13679435"
                        z3="5.89669103"
                        zFract="0.25015615"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.57124939"
                        xFract="0.13646468"
                        y3="3.13211739"
                        yFract="0.63856776"
                        z3="6.07086433"
                        zFract="0.25017316"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99502881"
                        xFract="0.63806939"
                        y3="0.67137849"
                        yFract="0.13687886"
                        z3="6.07117104"
                        zFract="0.25018764"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40579171"
                        xFract="0.63775266"
                        y3="3.13025073"
                        yFract="0.63818719"
                        z3="6.17026031"
                        zFract="0.24698231"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.43640264"
                        xFract="0.28725916"
                        y3="1.41255811"
                        yFract="0.28798859"
                        z3="8.22975425"
                        zFract="0.34623396"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.78260103"
                        xFract="0.2728628"
                        y3="3.89767903"
                        yFract="0.79464843"
                        z3="8.46080703"
                        zFract="0.34884841"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.26198135"
                        xFract="0.79401647"
                        y3="1.34123342"
                        yFract="0.2734471"
                        z3="8.46010144"
                        zFract="0.3488187"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.73393055"
                        xFract="0.79449802"
                        y3="3.89875389"
                        yFract="0.79486757"
                        z3="8.64386839"
                        zFract="0.34895209"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.77691002"
                        xFract="0.44556567"
                        y3="2.18721934"
                        yFract="0.44592446"
                        z3="9.58079726"
                        zFract="0.39976314"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.60001045"
                        xFract="0.94459193"
                        y3="2.18770596"
                        yFract="0.44602367"
                        z3="9.75489668"
                        zFract="0.39981967"/>
                  <atom elementType="O"
                        id="a19"
                        x3="5.1842981"
                        xFract="0.44561043"
                        y3="4.63665748"
                        yFract="0.94530939"
                        z3="9.75308569"
                        zFract="0.39973705"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O3Pt16">
                  <atomArray count="3 16" elementType="O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3169.2462000000005</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="1.15617763"
                        xFract="0.13625135"
                        y3="0.67096396"
                        yFract="0.13679435"
                        z3="5.89669091"
                        zFract="0.25015614"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.57124938"
                        xFract="0.13646468"
                        y3="3.13211739"
                        yFract="0.63856776"
                        z3="6.07086424"
                        zFract="0.25017316"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99502879"
                        xFract="0.63806939"
                        y3="0.67137846"
                        yFract="0.13687885"
                        z3="6.07117104"
                        zFract="0.25018764"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40579173"
                        xFract="0.63775266"
                        y3="3.13025074"
                        yFract="0.63818719"
                        z3="6.17026038"
                        zFract="0.24698231"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.43640266"
                        xFract="0.28725916"
                        y3="1.41255813"
                        yFract="0.28798859"
                        z3="8.22975422"
                        zFract="0.34623396"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.782601"
                        xFract="0.27286279"
                        y3="3.89767902"
                        yFract="0.79464843"
                        z3="8.46080692"
                        zFract="0.3488484"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.26198137"
                        xFract="0.79401647"
                        y3="1.34123343"
                        yFract="0.2734471"
                        z3="8.46010155"
                        zFract="0.34881871"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.73393055"
                        xFract="0.79449802"
                        y3="3.89875387"
                        yFract="0.79486757"
                        z3="8.64386835"
                        zFract="0.34895209"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.77691003"
                        xFract="0.44556567"
                        y3="2.18721933"
                        yFract="0.44592446"
                        z3="9.58079724"
                        zFract="0.39976314"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.60001046"
                        xFract="0.94459193"
                        y3="2.18770597"
                        yFract="0.44602367"
                        z3="9.75489661"
                        zFract="0.39981967"/>
                  <atom elementType="O"
                        id="a19"
                        x3="5.18429807"
                        xFract="0.44561042"
                        y3="4.63665747"
                        yFract="0.94530939"
                        z3="9.75308569"
                        zFract="0.39973705"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O3Pt16">
                  <atomArray count="3 16" elementType="O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3169.2462000000005</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">177.2880</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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Pt O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">195.080 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                           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="1.15618"
                           xFract="0.13625217"
                           y3="0.67096"
                           yFract="0.13679354"
                           z3="5.89669"
                           zFract="0.25015611"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57125"
                           xFract="0.13646452"
                           y3="3.13212"
                           yFract="0.63856829"
                           z3="6.07086"
                           zFract="0.25017297"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99503"
                           xFract="0.63806945"
                           y3="0.67138"
                           yFract="0.13687917"
                           z3="6.07117"
                           zFract="0.25018759"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40579"
                           xFract="0.63775243"
                           y3="3.13025"
                           yFract="0.63818704"
                           z3="6.17026"
                           zFract="0.2469823"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4364"
                           xFract="0.2872585"
                           y3="1.41256"
                           yFract="0.28798897"
                           z3="8.22975"
                           zFract="0.34623378"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.7826"
                           xFract="0.27286252"
                           y3="3.89768"
                           yFract="0.79464863"
                           z3="8.46081"
                           zFract="0.34884854"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26198"
                           xFract="0.79401658"
                           y3="1.34123"
                           yFract="0.2734464"
                           z3="8.4601"
                           zFract="0.34881865"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73393"
                           xFract="0.79449832"
                           y3="3.89875"
                           yFract="0.79486678"
                           z3="8.64387"
                           zFract="0.34895217"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77691"
                           xFract="0.4455656"
                           y3="2.18722"
                           yFract="0.44592459"
                           z3="9.5808"
                           zFract="0.39976326"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60001"
                           xFract="0.94459144"
                           y3="2.18771"
                           yFract="0.44602449"
                           z3="9.7549"
                           zFract="0.39981981"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.1843"
                           xFract="0.44561051"
                           y3="4.63666"
                           yFract="0.9453099"
                           z3="9.75309"
                           zFract="0.39973723"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="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="1.15618"
                           xFract="0.13625014"
                           y3="0.67098"
                           yFract="0.13679762"
                           z3="5.89587"
                           zFract="0.25012072"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57127"
                           xFract="0.13646704"
                           y3="3.13213"
                           yFract="0.63857033"
                           z3="6.07008"
                           zFract="0.25013927"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99505"
                           xFract="0.63807095"
                           y3="0.6714"
                           yFract="0.13688325"
                           z3="6.07039"
                           zFract="0.25015388"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40578"
                           xFract="0.6377527"
                           y3="3.13023"
                           yFract="0.63818296"
                           z3="6.17047"
                           zFract="0.24699141"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43603"
                           xFract="0.28721137"
                           y3="1.41238"
                           yFract="0.28795228"
                           z3="8.23498"
                           zFract="0.34646052"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78352"
                           xFract="0.2730993"
                           y3="3.89695"
                           yFract="0.7944998"
                           z3="8.46281"
                           zFract="0.34893346"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26191"
                           xFract="0.79388741"
                           y3="1.34238"
                           yFract="0.27368086"
                           z3="8.46213"
                           zFract="0.3489046"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73276"
                           xFract="0.7943646"
                           y3="3.89803"
                           yFract="0.79471998"
                           z3="8.64577"
                           zFract="0.34903827"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77671"
                           xFract="0.44554345"
                           y3="2.18709"
                           yFract="0.44589809"
                           z3="9.57749"
                           zFract="0.39962128"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60062"
                           xFract="0.94470943"
                           y3="2.18761"
                           yFract="0.44600411"
                           z3="9.75173"
                           zFract="0.39968168"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18451"
                           xFract="0.44559178"
                           y3="4.63721"
                           yFract="0.94542204"
                           z3="9.74995"
                           zFract="0.39960045"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15618"
                           xFract="0.13624709"
                           y3="0.67101"
                           yFract="0.13680373"
                           z3="5.89377"
                           zFract="0.25003014"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57131"
                           xFract="0.13647005"
                           y3="3.13217"
                           yFract="0.63857849"
                           z3="6.06807"
                           zFract="0.25005244"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99511"
                           xFract="0.63807648"
                           y3="0.67145"
                           yFract="0.13689344"
                           z3="6.06837"
                           zFract="0.25006655"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40575"
                           xFract="0.63775349"
                           y3="3.13017"
                           yFract="0.63817073"
                           z3="6.17101"
                           zFract="0.24701487"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43506"
                           xFract="0.28708762"
                           y3="1.41191"
                           yFract="0.28785645"
                           z3="8.24844"
                           zFract="0.34704411"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.7859"
                           xFract="0.27371198"
                           y3="3.89506"
                           yFract="0.79411447"
                           z3="8.46798"
                           zFract="0.34915296"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26172"
                           xFract="0.7935522"
                           y3="1.34535"
                           yFract="0.27428638"
                           z3="8.46736"
                           zFract="0.34912605"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.72974"
                           xFract="0.79401962"
                           y3="3.89617"
                           yFract="0.79434077"
                           z3="8.65068"
                           zFract="0.34926077"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77619"
                           xFract="0.44548503"
                           y3="2.18676"
                           yFract="0.44583081"
                           z3="9.56898"
                           zFract="0.39925625"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.6022"
                           xFract="0.94501211"
                           y3="2.18738"
                           yFract="0.44595721"
                           z3="9.74358"
                           zFract="0.39932648"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18506"
                           xFract="0.44554581"
                           y3="4.63862"
                           yFract="0.9457095"
                           z3="9.74189"
                           zFract="0.39924935"/>
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                     <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"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15622"
                           xFract="0.13625822"
                           y3="0.67097"
                           yFract="0.13679558"
                           z3="5.89366"
                           zFract="0.25002535"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5712"
                           xFract="0.1364699"
                           y3="3.13198"
                           yFract="0.63853975"
                           z3="6.06794"
                           zFract="0.25004742"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99485"
                           xFract="0.63802747"
                           y3="0.67148"
                           yFract="0.13689956"
                           z3="6.06833"
                           zFract="0.25006547"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40567"
                           xFract="0.63774442"
                           y3="3.13012"
                           yFract="0.63816054"
                           z3="6.17131"
                           zFract="0.24702809"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43504"
                           xFract="0.28708714"
                           y3="1.41188"
                           yFract="0.28785034"
                           z3="8.25037"
                           zFract="0.34712742"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.7845"
                           xFract="0.27338222"
                           y3="3.89587"
                           yFract="0.79427961"
                           z3="8.46785"
                           zFract="0.34914981"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26182"
                           xFract="0.79374456"
                           y3="1.34363"
                           yFract="0.27393571"
                           z3="8.4672"
                           zFract="0.34912152"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73108"
                           xFract="0.79416713"
                           y3="3.89705"
                           yFract="0.79452018"
                           z3="8.65056"
                           zFract="0.34925072"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77657"
                           xFract="0.44551768"
                           y3="2.1871"
                           yFract="0.44590013"
                           z3="9.56852"
                           zFract="0.39923489"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60247"
                           xFract="0.94503343"
                           y3="2.18764"
                           yFract="0.44601022"
                           z3="9.7430"
                           zFract="0.39930036"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18521"
                           xFract="0.44559061"
                           y3="4.63844"
                           yFract="0.94567281"
                           z3="9.74143"
                           zFract="0.3992294"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15626"
                           xFract="0.13627037"
                           y3="0.67092"
                           yFract="0.13678538"
                           z3="5.89353"
                           zFract="0.25001971"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57108"
                           xFract="0.13647103"
                           y3="3.13176"
                           yFract="0.6384949"
                           z3="6.06779"
                           zFract="0.25004161"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99456"
                           xFract="0.63797316"
                           y3="0.67151"
                           yFract="0.13690567"
                           z3="6.06829"
                           zFract="0.25006446"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40557"
                           xFract="0.63773284"
                           y3="3.13006"
                           yFract="0.6381483"
                           z3="6.17165"
                           zFract="0.2470431"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43501"
                           xFract="0.28708589"
                           y3="1.41184"
                           yFract="0.28784218"
                           z3="8.25259"
                           zFract="0.34722328"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.7829"
                           xFract="0.27300492"
                           y3="3.8968"
                           yFract="0.79446922"
                           z3="8.46769"
                           zFract="0.34914572"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26194"
                           xFract="0.79396584"
                           y3="1.34166"
                           yFract="0.27353407"
                           z3="8.46702"
                           zFract="0.34911645"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73263"
                           xFract="0.79433858"
                           y3="3.89806"
                           yFract="0.7947261"
                           z3="8.65042"
                           zFract="0.34923905"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.7770"
                           xFract="0.44555511"
                           y3="2.18748"
                           yFract="0.4459776"
                           z3="9.5680"
                           zFract="0.39921076"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60277"
                           xFract="0.94505499"
                           y3="2.18795"
                           yFract="0.44607342"
                           z3="9.74234"
                           zFract="0.39927064"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18538"
                           xFract="0.44564199"
                           y3="4.63823"
                           yFract="0.94562999"
                           z3="9.7409"
                           zFract="0.39920642"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15634"
                           xFract="0.13629569"
                           y3="0.67081"
                           yFract="0.13676296"
                           z3="5.89327"
                           zFract="0.25000846"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57084"
                           xFract="0.13647227"
                           y3="3.13133"
                           yFract="0.63840723"
                           z3="6.0675"
                           zFract="0.25003039"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99396"
                           xFract="0.63785998"
                           y3="0.67158"
                           yFract="0.13691994"
                           z3="6.06821"
                           zFract="0.25006249"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40538"
                           xFract="0.63771245"
                           y3="3.12993"
                           yFract="0.6381218"
                           z3="6.17233"
                           zFract="0.24707312"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43496"
                           xFract="0.28708518"
                           y3="1.41176"
                           yFract="0.28782587"
                           z3="8.25704"
                           zFract="0.34741539"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.7797"
                           xFract="0.27225032"
                           y3="3.89866"
                           yFract="0.79484843"
                           z3="8.46739"
                           zFract="0.34913839"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26217"
                           xFract="0.79440663"
                           y3="1.33772"
                           yFract="0.27273079"
                           z3="8.46665"
                           zFract="0.3491059"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73571"
                           xFract="0.79467792"
                           y3="3.90008"
                           yFract="0.79513793"
                           z3="8.65014"
                           zFract="0.34921577"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77788"
                           xFract="0.44563146"
                           y3="2.18826"
                           yFract="0.44613663"
                           z3="9.56695"
                           zFract="0.39916198"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60339"
                           xFract="0.94510264"
                           y3="2.18856"
                           yFract="0.44619779"
                           z3="9.7410"
                           zFract="0.3992103"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18571"
                           xFract="0.44574298"
                           y3="4.63781"
                           yFract="0.94554436"
                           z3="9.73984"
                           zFract="0.39916049"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.1563"
                           xFract="0.13628354"
                           y3="0.67086"
                           yFract="0.13677315"
                           z3="5.89339"
                           zFract="0.25001366"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57095"
                           xFract="0.13647242"
                           y3="3.13152"
                           yFract="0.63844597"
                           z3="6.06763"
                           zFract="0.25003542"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99423"
                           xFract="0.63791076"
                           y3="0.67155"
                           yFract="0.13691383"
                           z3="6.06825"
                           zFract="0.25006355"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40547"
                           xFract="0.63772227"
                           y3="3.12999"
                           yFract="0.63813403"
                           z3="6.17202"
                           zFract="0.24705942"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43498"
                           xFract="0.28708567"
                           y3="1.41179"
                           yFract="0.28783199"
                           z3="8.25503"
                           zFract="0.34732863"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78115"
                           xFract="0.27259197"
                           y3="3.89782"
                           yFract="0.79467717"
                           z3="8.46753"
                           zFract="0.34914188"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26207"
                           xFract="0.79420818"
                           y3="1.3395"
                           yFract="0.2730937"
                           z3="8.46682"
                           zFract="0.34911078"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73432"
                           xFract="0.79452461"
                           y3="3.89917"
                           yFract="0.7949524"
                           z3="8.65027"
                           zFract="0.34922643"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77748"
                           xFract="0.44559629"
                           y3="2.18791"
                           yFract="0.44606527"
                           z3="9.56742"
                           zFract="0.39918383"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60311"
                           xFract="0.94508158"
                           y3="2.18828"
                           yFract="0.4461407"
                           z3="9.7416"
                           zFract="0.39923734"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18556"
                           xFract="0.44569717"
                           y3="4.6380"
                           yFract="0.9455831"
                           z3="9.74032"
                           zFract="0.39918129"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15651"
                           xFract="0.13631051"
                           y3="0.67096"
                           yFract="0.13679354"
                           z3="5.8933"
                           zFract="0.25000908"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57076"
                           xFract="0.13648149"
                           y3="3.1311"
                           yFract="0.63836034"
                           z3="6.06741"
                           zFract="0.25002707"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99372"
                           xFract="0.63780536"
                           y3="0.6717"
                           yFract="0.13694441"
                           z3="6.06813"
                           zFract="0.25005949"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40541"
                           xFract="0.63772486"
                           y3="3.12986"
                           yFract="0.63810753"
                           z3="6.17267"
                           zFract="0.24708781"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4352"
                           xFract="0.28714284"
                           y3="1.41161"
                           yFract="0.28779529"
                           z3="8.25529"
                           zFract="0.34733954"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78096"
                           xFract="0.27252791"
                           y3="3.89812"
                           yFract="0.79473833"
                           z3="8.46741"
                           zFract="0.34913675"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26215"
                           xFract="0.79423248"
                           y3="1.3394"
                           yFract="0.27307331"
                           z3="8.46695"
                           zFract="0.34911633"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73447"
                           xFract="0.7945298"
                           y3="3.89938"
                           yFract="0.79499522"
                           z3="8.64973"
                           zFract="0.34920243"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.7787"
                           xFract="0.44574088"
                           y3="2.18861"
                           yFract="0.44620798"
                           z3="9.56751"
                           zFract="0.39918342"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60258"
                           xFract="0.94493914"
                           y3="2.18876"
                           yFract="0.44623857"
                           z3="9.74146"
                           zFract="0.39923197"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18571"
                           xFract="0.44583438"
                           y3="4.63691"
                           yFract="0.94536087"
                           z3="9.74046"
                           zFract="0.39918859"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15681"
                           xFract="0.13634729"
                           y3="0.67112"
                           yFract="0.13682616"
                           z3="5.89318"
                           zFract="0.25000287"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57048"
                           xFract="0.13649495"
                           y3="3.13048"
                           yFract="0.63823393"
                           z3="6.0671"
                           zFract="0.25001539"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99298"
                           xFract="0.63765322"
                           y3="0.67191"
                           yFract="0.13698722"
                           z3="6.06795"
                           zFract="0.25005336"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40532"
                           xFract="0.63772926"
                           y3="3.12966"
                           yFract="0.63806675"
                           z3="6.17363"
                           zFract="0.24712974"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43551"
                           xFract="0.28722506"
                           y3="1.41134"
                           yFract="0.28774024"
                           z3="8.25568"
                           zFract="0.34735595"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78068"
                           xFract="0.2724317"
                           y3="3.89858"
                           yFract="0.79483212"
                           z3="8.46725"
                           zFract="0.34912989"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26227"
                           xFract="0.79426994"
                           y3="1.33924"
                           yFract="0.27304069"
                           z3="8.46714"
                           zFract="0.34912445"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.7347"
                           xFract="0.79453796"
                           y3="3.8997"
                           yFract="0.79506046"
                           z3="8.64894"
                           zFract="0.34916727"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78051"
                           xFract="0.44595422"
                           y3="2.18966"
                           yFract="0.44642205"
                           z3="9.56763"
                           zFract="0.39918222"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60179"
                           xFract="0.94472839"
                           y3="2.18946"
                           yFract="0.44638128"
                           z3="9.74124"
                           zFract="0.3992235"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18592"
                           xFract="0.44603501"
                           y3="4.6353"
                           yFract="0.94503263"
                           z3="9.74067"
                           zFract="0.39919955"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15688"
                           xFract="0.13635662"
                           y3="0.67115"
                           yFract="0.13683228"
                           z3="5.89315"
                           zFract="0.25000134"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57042"
                           xFract="0.13649755"
                           y3="3.13035"
                           yFract="0.63820743"
                           z3="6.06703"
                           zFract="0.25001273"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99281"
                           xFract="0.6376191"
                           y3="0.67195"
                           yFract="0.13699538"
                           z3="6.06792"
                           zFract="0.25005246"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40531"
                           xFract="0.63773257"
                           y3="3.12961"
                           yFract="0.63805656"
                           z3="6.17385"
                           zFract="0.24713933"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43558"
                           xFract="0.28724353"
                           y3="1.41128"
                           yFract="0.28772801"
                           z3="8.25577"
                           zFract="0.34735973"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78062"
                           xFract="0.27241195"
                           y3="3.89867"
                           yFract="0.79485047"
                           z3="8.46721"
                           zFract="0.34912818"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2623"
                           xFract="0.79427829"
                           y3="1.33921"
                           yFract="0.27303457"
                           z3="8.46718"
                           zFract="0.34912614"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73475"
                           xFract="0.79453969"
                           y3="3.89977"
                           yFract="0.79507473"
                           z3="8.64877"
                           zFract="0.34915971"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.7809"
                           xFract="0.44599981"
                           y3="2.18989"
                           yFract="0.44646895"
                           z3="9.56766"
                           zFract="0.39918213"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60162"
                           xFract="0.9446831"
                           y3="2.18961"
                           yFract="0.44641186"
                           z3="9.7412"
                           zFract="0.39922199"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18597"
                           xFract="0.4460794"
                           y3="4.63495"
                           yFract="0.94496127"
                           z3="9.74072"
                           zFract="0.39920211"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15667"
                           xFract="0.13633168"
                           y3="0.67103"
                           yFract="0.13680781"
                           z3="5.89305"
                           zFract="0.24999777"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57031"
                           xFract="0.13649232"
                           y3="3.13021"
                           yFract="0.63817889"
                           z3="6.06691"
                           zFract="0.25000806"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99279"
                           xFract="0.6376115"
                           y3="0.67199"
                           yFract="0.13700353"
                           z3="6.06764"
                           zFract="0.25004038"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40517"
                           xFract="0.63771392"
                           y3="3.12955"
                           yFract="0.63804433"
                           z3="6.17449"
                           zFract="0.24716738"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43593"
                           xFract="0.28730845"
                           y3="1.41125"
                           yFract="0.28772189"
                           z3="8.2566"
                           zFract="0.34739464"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78102"
                           xFract="0.27247961"
                           y3="3.8987"
                           yFract="0.79485658"
                           z3="8.46717"
                           zFract="0.34912536"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2626"
                           xFract="0.79429477"
                           y3="1.33957"
                           yFract="0.27310797"
                           z3="8.4673"
                           zFract="0.34912997"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73446"
                           xFract="0.79454936"
                           y3="3.89917"
                           yFract="0.7949524"
                           z3="8.6481"
                           zFract="0.3491325"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78144"
                           xFract="0.44608308"
                           y3="2.19001"
                           yFract="0.44649341"
                           z3="9.56703"
                           zFract="0.39915336"/>
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                           id="a18"
                           x3="6.60138"
                           xFract="0.94458279"
                           y3="2.19018"
                           yFract="0.44652807"
                           z3="9.7410"
                           zFract="0.39921313"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18635"
                           xFract="0.44616993"
                           y3="4.63472"
                           yFract="0.94491438"
                           z3="9.74075"
                           zFract="0.39920275"/>
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                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1565"
                           xFract="0.13631179"
                           y3="0.67093"
                           yFract="0.13678742"
                           z3="5.89297"
                           zFract="0.24999492"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57022"
                           xFract="0.13648657"
                           y3="3.13011"
                           yFract="0.6381585"
                           z3="6.06682"
                           zFract="0.25000457"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99276"
                           xFract="0.63760315"
                           y3="0.67202"
                           yFract="0.13700965"
                           z3="6.06742"
                           zFract="0.25003092"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40506"
                           xFract="0.63770056"
                           y3="3.12949"
                           yFract="0.63803209"
                           z3="6.17501"
                           zFract="0.24719018"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43621"
                           xFract="0.28735998"
                           y3="1.41123"
                           yFract="0.28771782"
                           z3="8.25727"
                           zFract="0.34742282"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78134"
                           xFract="0.27253314"
                           y3="3.89873"
                           yFract="0.7948627"
                           z3="8.46715"
                           zFract="0.3491236"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26285"
                           xFract="0.79430951"
                           y3="1.33986"
                           yFract="0.27316709"
                           z3="8.46739"
                           zFract="0.34913275"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73422"
                           xFract="0.79455568"
                           y3="3.89869"
                           yFract="0.79485454"
                           z3="8.64756"
                           zFract="0.34911058"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78187"
                           xFract="0.44614793"
                           y3="2.19012"
                           yFract="0.44651584"
                           z3="9.56652"
                           zFract="0.39913007"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60118"
                           xFract="0.94450071"
                           y3="2.19064"
                           yFract="0.44662185"
                           z3="9.74084"
                           zFract="0.39920606"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18666"
                           xFract="0.44624302"
                           y3="4.63454"
                           yFract="0.94487768"
                           z3="9.74078"
                           zFract="0.3992035"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15636"
                           xFract="0.13629719"
                           y3="0.67083"
                           yFract="0.13676704"
                           z3="5.89295"
                           zFract="0.24999458"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57022"
                           xFract="0.13649368"
                           y3="3.13004"
                           yFract="0.63814423"
                           z3="6.06693"
                           zFract="0.25000942"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99288"
                           xFract="0.63763046"
                           y3="0.67196"
                           yFract="0.13699742"
                           z3="6.06725"
                           zFract="0.25002337"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4049"
                           xFract="0.63766212"
                           y3="3.12959"
                           yFract="0.63805248"
                           z3="6.17537"
                           zFract="0.24720597"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43621"
                           xFract="0.28738537"
                           y3="1.41098"
                           yFract="0.28766685"
                           z3="8.25784"
                           zFract="0.34744777"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78148"
                           xFract="0.27253047"
                           y3="3.8990"
                           yFract="0.79491775"
                           z3="8.46706"
                           zFract="0.34911894"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26323"
                           xFract="0.79441223"
                           y3="1.33951"
                           yFract="0.27309573"
                           z3="8.46701"
                           zFract="0.34911589"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73445"
                           xFract="0.79458821"
                           y3="3.89877"
                           yFract="0.79487085"
                           z3="8.64674"
                           zFract="0.3490745"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78198"
                           xFract="0.44619886"
                           y3="2.18981"
                           yFract="0.44645264"
                           z3="9.5659"
                           zFract="0.39910352"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60138"
                           xFract="0.94449037"
                           y3="2.19109"
                           yFract="0.4467136"
                           z3="9.74102"
                           zFract="0.39921261"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18709"
                           xFract="0.44629466"
                           y3="4.63478"
                           yFract="0.94492661"
                           z3="9.74094"
                           zFract="0.3992089"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="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="1.1563"
                           xFract="0.13629065"
                           y3="0.67079"
                           yFract="0.13675888"
                           z3="5.89294"
                           zFract="0.24999437"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57022"
                           xFract="0.13649672"
                           y3="3.13001"
                           yFract="0.63813811"
                           z3="6.06698"
                           zFract="0.25001162"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99293"
                           xFract="0.63764235"
                           y3="0.67193"
                           yFract="0.1369913"
                           z3="6.06717"
                           zFract="0.25001983"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40482"
                           xFract="0.63764392"
                           y3="3.12963"
                           yFract="0.63806064"
                           z3="6.17553"
                           zFract="0.24721302"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4362"
                           xFract="0.28739478"
                           y3="1.41087"
                           yFract="0.28764442"
                           z3="8.25811"
                           zFract="0.34745961"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78155"
                           xFract="0.27252964"
                           y3="3.89913"
                           yFract="0.79494425"
                           z3="8.46702"
                           zFract="0.34911683"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26341"
                           xFract="0.79446132"
                           y3="1.33934"
                           yFract="0.27306108"
                           z3="8.46683"
                           zFract="0.34910792"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73455"
                           xFract="0.79460285"
                           y3="3.8988"
                           yFract="0.79487697"
                           z3="8.64636"
                           zFract="0.34905781"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78203"
                           xFract="0.44622191"
                           y3="2.18967"
                           yFract="0.44642409"
                           z3="9.56561"
                           zFract="0.3990911"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60147"
                           xFract="0.94448495"
                           y3="2.1913"
                           yFract="0.44675641"
                           z3="9.7411"
                           zFract="0.3992155"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18729"
                           xFract="0.44631783"
                           y3="4.6349"
                           yFract="0.94495108"
                           z3="9.74101"
                           zFract="0.39921121"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.1563"
                           xFract="0.13629471"
                           y3="0.67075"
                           yFract="0.13675073"
                           z3="5.89277"
                           zFract="0.2499871"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57023"
                           xFract="0.13652083"
                           y3="3.12979"
                           yFract="0.63809326"
                           z3="6.06713"
                           zFract="0.2500184"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99297"
                           xFract="0.63766262"
                           y3="0.6718"
                           yFract="0.1369648"
                           z3="6.06699"
                           zFract="0.25001217"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40455"
                           xFract="0.6375972"
                           y3="3.12962"
                           yFract="0.6380586"
                           z3="6.17552"
                           zFract="0.24721332"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4359"
                           xFract="0.28735291"
                           y3="1.41076"
                           yFract="0.287622"
                           z3="8.2582"
                           zFract="0.34746445"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78178"
                           xFract="0.27255304"
                           y3="3.8993"
                           yFract="0.79497891"
                           z3="8.46719"
                           zFract="0.3491233"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26399"
                           xFract="0.79461159"
                           y3="1.33887"
                           yFract="0.27296525"
                           z3="8.46645"
                           zFract="0.34909072"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73475"
                           xFract="0.79458336"
                           y3="3.89934"
                           yFract="0.79498706"
                           z3="8.64585"
                           zFract="0.34903447"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.7828"
                           xFract="0.44634788"
                           y3="2.18977"
                           yFract="0.44644448"
                           z3="9.56522"
                           zFract="0.3990721"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60167"
                           xFract="0.94447867"
                           y3="2.19171"
                           yFract="0.44684"
                           z3="9.74098"
                           zFract="0.39920917"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18787"
                           xFract="0.44641529"
                           y3="4.63495"
                           yFract="0.94496127"
                           z3="9.74142"
                           zFract="0.39922728"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.1563"
                           xFract="0.13629471"
                           y3="0.67075"
                           yFract="0.13675073"
                           z3="5.89277"
                           zFract="0.2499871"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57023"
                           xFract="0.13652083"
                           y3="3.12979"
                           yFract="0.63809326"
                           z3="6.06713"
                           zFract="0.2500184"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99297"
                           xFract="0.63766262"
                           y3="0.6718"
                           yFract="0.1369648"
                           z3="6.06698"
                           zFract="0.25001173"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40455"
                           xFract="0.6375972"
                           y3="3.12962"
                           yFract="0.6380586"
                           z3="6.17552"
                           zFract="0.24721332"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43589"
                           xFract="0.28735114"
                           y3="1.41076"
                           yFract="0.287622"
                           z3="8.25821"
                           zFract="0.34746491"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78179"
                           xFract="0.2725548"
                           y3="3.8993"
                           yFract="0.79497891"
                           z3="8.46719"
                           zFract="0.34912327"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26399"
                           xFract="0.79461159"
                           y3="1.33887"
                           yFract="0.27296525"
                           z3="8.46645"
                           zFract="0.34909072"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73475"
                           xFract="0.79458336"
                           y3="3.89934"
                           yFract="0.79498706"
                           z3="8.64584"
                           zFract="0.34903404"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.7828"
                           xFract="0.44634788"
                           y3="2.18977"
                           yFract="0.44644448"
                           z3="9.56522"
                           zFract="0.3990721"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60167"
                           xFract="0.94447867"
                           y3="2.19171"
                           yFract="0.44684"
                           z3="9.74098"
                           zFract="0.39920917"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18787"
                           xFract="0.44641529"
                           y3="4.63495"
                           yFract="0.94496127"
                           z3="9.74143"
                           zFract="0.39922771"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15644"
                           xFract="0.13631743"
                           y3="0.67077"
                           yFract="0.1367548"
                           z3="5.89243"
                           zFract="0.24997204"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57025"
                           xFract="0.13654874"
                           y3="3.12955"
                           yFract="0.63804433"
                           z3="6.06726"
                           zFract="0.25002432"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99299"
                           xFract="0.63767022"
                           y3="0.67176"
                           yFract="0.13695664"
                           z3="6.06686"
                           zFract="0.25000657"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40446"
                           xFract="0.63757825"
                           y3="3.12965"
                           yFract="0.63806471"
                           z3="6.17528"
                           zFract="0.24720316"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43603"
                           xFract="0.28736472"
                           y3="1.41087"
                           yFract="0.28764442"
                           z3="8.2580"
                           zFract="0.34745532"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78219"
                           xFract="0.27263161"
                           y3="3.89924"
                           yFract="0.79496668"
                           z3="8.46759"
                           zFract="0.34913955"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26426"
                           xFract="0.79466236"
                           y3="1.33884"
                           yFract="0.27295914"
                           z3="8.46643"
                           zFract="0.34908919"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73481"
                           xFract="0.79457975"
                           y3="3.89948"
                           yFract="0.79501561"
                           z3="8.64603"
                           zFract="0.34904186"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78353"
                           xFract="0.44644951"
                           y3="2.19004"
                           yFract="0.44649953"
                           z3="9.56493"
                           zFract="0.39905726"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.6018"
                           xFract="0.94446306"
                           y3="2.19209"
                           yFract="0.44691748"
                           z3="9.74057"
                           zFract="0.39919057"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18781"
                           xFract="0.44643007"
                           y3="4.6347"
                           yFract="0.9449103"
                           z3="9.74153"
                           zFract="0.39923256"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15641"
                           xFract="0.13631314"
                           y3="0.67076"
                           yFract="0.13675276"
                           z3="5.89251"
                           zFract="0.24997559"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57024"
                           xFract="0.13654088"
                           y3="3.12961"
                           yFract="0.63805656"
                           z3="6.06723"
                           zFract="0.25002296"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99299"
                           xFract="0.63767022"
                           y3="0.67176"
                           yFract="0.13695664"
                           z3="6.06689"
                           zFract="0.25000786"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40448"
                           xFract="0.63758178"
                           y3="3.12965"
                           yFract="0.63806471"
                           z3="6.17534"
                           zFract="0.2472057"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4360"
                           xFract="0.28736145"
                           y3="1.41085"
                           yFract="0.28764034"
                           z3="8.25805"
                           zFract="0.34745758"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78209"
                           xFract="0.27261292"
                           y3="3.89925"
                           yFract="0.79496872"
                           z3="8.46749"
                           zFract="0.34913549"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2642"
                           xFract="0.79465176"
                           y3="1.33884"
                           yFract="0.27295914"
                           z3="8.46644"
                           zFract="0.34908978"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.7348"
                           xFract="0.79458103"
                           y3="3.89945"
                           yFract="0.79500949"
                           z3="8.64598"
                           zFract="0.34903977"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78336"
                           xFract="0.44642657"
                           y3="2.18997"
                           yFract="0.44648526"
                           z3="9.56499"
                           zFract="0.3990604"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60177"
                           xFract="0.9444669"
                           y3="2.1920"
                           yFract="0.44689913"
                           z3="9.74067"
                           zFract="0.3991951"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18783"
                           xFract="0.44642751"
                           y3="4.63476"
                           yFract="0.94492254"
                           z3="9.74151"
                           zFract="0.39923155"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</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="1.15655"
                           xFract="0.13633789"
                           y3="0.67076"
                           yFract="0.13675276"
                           z3="5.89226"
                           zFract="0.24996444"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57032"
                           xFract="0.13657026"
                           y3="3.12946"
                           yFract="0.63802598"
                           z3="6.06737"
                           zFract="0.25002901"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99306"
                           xFract="0.63768462"
                           y3="0.67174"
                           yFract="0.13695256"
                           z3="6.06683"
                           zFract="0.25000512"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40449"
                           xFract="0.63757949"
                           y3="3.12969"
                           yFract="0.63807287"
                           z3="6.17512"
                           zFract="0.24719612"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43625"
                           xFract="0.28739549"
                           y3="1.41095"
                           yFract="0.28766073"
                           z3="8.25787"
                           zFract="0.34744901"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78244"
                           xFract="0.27267581"
                           y3="3.89924"
                           yFract="0.79496668"
                           z3="8.46773"
                           zFract="0.34914493"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26441"
                           xFract="0.79468583"
                           y3="1.33887"
                           yFract="0.27296525"
                           z3="8.46647"
                           zFract="0.34909048"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73486"
                           xFract="0.79458453"
                           y3="3.89952"
                           yFract="0.79502376"
                           z3="8.64625"
                           zFract="0.34905115"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78333"
                           xFract="0.44641923"
                           y3="2.18999"
                           yFract="0.44648933"
                           z3="9.56448"
                           zFract="0.39903846"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60192"
                           xFract="0.94447107"
                           y3="2.19222"
                           yFract="0.44694398"
                           z3="9.74045"
                           zFract="0.39918488"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18773"
                           xFract="0.44641694"
                           y3="4.63469"
                           yFract="0.94490827"
                           z3="9.74157"
                           zFract="0.39923451"/>
                  </atomArray>
                  <bondArray>
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                     <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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <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="1.15656"
                           xFract="0.13633966"
                           y3="0.67076"
                           yFract="0.13675276"
                           z3="5.89223"
                           zFract="0.24996312"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57033"
                           xFract="0.13657406"
                           y3="3.12944"
                           yFract="0.6380219"
                           z3="6.06738"
                           zFract="0.25002945"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99307"
                           xFract="0.63768639"
                           y3="0.67174"
                           yFract="0.13695256"
                           z3="6.06682"
                           zFract="0.25000466"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40449"
                           xFract="0.63757949"
                           y3="3.12969"
                           yFract="0.63807287"
                           z3="6.17509"
                           zFract="0.24719483"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43629"
                           xFract="0.28740053"
                           y3="1.41097"
                           yFract="0.28766481"
                           z3="8.25785"
                           zFract="0.34744801"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78249"
                           xFract="0.27268464"
                           y3="3.89924"
                           yFract="0.79496668"
                           z3="8.46776"
                           zFract="0.34914609"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26444"
                           xFract="0.79469114"
                           y3="1.33887"
                           yFract="0.27296525"
                           z3="8.46648"
                           zFract="0.34909083"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73486"
                           xFract="0.79458351"
                           y3="3.89953"
                           yFract="0.7950258"
                           z3="8.64629"
                           zFract="0.34905286"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78333"
                           xFract="0.44641923"
                           y3="2.18999"
                           yFract="0.44648933"
                           z3="9.56441"
                           zFract="0.39903544"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60194"
                           xFract="0.94447156"
                           y3="2.19225"
                           yFract="0.4469501"
                           z3="9.74043"
                           zFract="0.39918392"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18771"
                           xFract="0.44641442"
                           y3="4.63468"
                           yFract="0.94490623"
                           z3="9.74158"
                           zFract="0.39923501"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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="1.15652"
                           xFract="0.1363397"
                           y3="0.67069"
                           yFract="0.13673849"
                           z3="5.89221"
                           zFract="0.24996247"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57042"
                           xFract="0.13658895"
                           y3="3.12945"
                           yFract="0.63802394"
                           z3="6.06744"
                           zFract="0.25003178"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99317"
                           xFract="0.63770813"
                           y3="0.6717"
                           yFract="0.13694441"
                           z3="6.0668"
                           zFract="0.2500036"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40455"
                           xFract="0.63758806"
                           y3="3.12971"
                           yFract="0.63807695"
                           z3="6.17504"
                           zFract="0.24719249"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43636"
                           xFract="0.28742103"
                           y3="1.41089"
                           yFract="0.2876485"
                           z3="8.25771"
                           zFract="0.34744191"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78251"
                           xFract="0.27267802"
                           y3="3.89934"
                           yFract="0.79498706"
                           z3="8.46765"
                           zFract="0.34914114"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26455"
                           xFract="0.79471566"
                           y3="1.33882"
                           yFract="0.27295506"
                           z3="8.46646"
                           zFract="0.34908975"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73496"
                           xFract="0.79459611"
                           y3="3.89958"
                           yFract="0.79503599"
                           z3="8.64633"
                           zFract="0.34905424"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78308"
                           xFract="0.44638215"
                           y3="2.18992"
                           yFract="0.44647506"
                           z3="9.56419"
                           zFract="0.39902673"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60213"
                           xFract="0.94450007"
                           y3="2.1923"
                           yFract="0.44696029"
                           z3="9.74056"
                           zFract="0.39918895"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18775"
                           xFract="0.44639813"
                           y3="4.63491"
                           yFract="0.94495312"
                           z3="9.7416"
                           zFract="0.39923541"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <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="1.15653"
                           xFract="0.13634045"
                           y3="0.6707"
                           yFract="0.13674053"
                           z3="5.89222"
                           zFract="0.24996286"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57041"
                           xFract="0.13658718"
                           y3="3.12945"
                           yFract="0.63802394"
                           z3="6.06743"
                           zFract="0.25003138"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99316"
                           xFract="0.63770535"
                           y3="0.67171"
                           yFract="0.13694645"
                           z3="6.0668"
                           zFract="0.25000361"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40454"
                           xFract="0.63758731"
                           y3="3.1297"
                           yFract="0.63807491"
                           z3="6.17504"
                           zFract="0.24719253"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43635"
                           xFract="0.28741825"
                           y3="1.4109"
                           yFract="0.28765054"
                           z3="8.25773"
                           zFract="0.34744279"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78251"
                           xFract="0.27267904"
                           y3="3.89933"
                           yFract="0.79498503"
                           z3="8.46767"
                           zFract="0.34914202"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26454"
                           xFract="0.79471288"
                           y3="1.33883"
                           yFract="0.2729571"
                           z3="8.46646"
                           zFract="0.34908976"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73495"
                           xFract="0.79459434"
                           y3="3.89958"
                           yFract="0.79503599"
                           z3="8.64633"
                           zFract="0.34905427"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78311"
                           xFract="0.44638643"
                           y3="2.18993"
                           yFract="0.4464771"
                           z3="9.56422"
                           zFract="0.39902793"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.6021"
                           xFract="0.94449579"
                           y3="2.19229"
                           yFract="0.44695825"
                           z3="9.74054"
                           zFract="0.39918818"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18775"
                           xFract="0.44640118"
                           y3="4.63488"
                           yFract="0.944947"
                           z3="9.7416"
                           zFract="0.39923546"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <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="1.15645"
                           xFract="0.13633544"
                           y3="0.67061"
                           yFract="0.13672218"
                           z3="5.89221"
                           zFract="0.24996278"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5705"
                           xFract="0.13660208"
                           y3="3.12946"
                           yFract="0.63802598"
                           z3="6.06749"
                           zFract="0.25003371"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99321"
                           xFract="0.6377213"
                           y3="0.67164"
                           yFract="0.13693218"
                           z3="6.06678"
                           zFract="0.25000272"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40462"
                           xFract="0.63759942"
                           y3="3.12972"
                           yFract="0.63807899"
                           z3="6.17499"
                           zFract="0.24719013"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43637"
                           xFract="0.28743295"
                           y3="1.41079"
                           yFract="0.28762811"
                           z3="8.25752"
                           zFract="0.34743385"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78247"
                           xFract="0.27266181"
                           y3="3.89943"
                           yFract="0.79500541"
                           z3="8.46749"
                           zFract="0.34913421"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26463"
                           xFract="0.79472676"
                           y3="1.33885"
                           yFract="0.27296118"
                           z3="8.4665"
                           zFract="0.34909122"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73504"
                           xFract="0.79460619"
                           y3="3.89962"
                           yFract="0.79504415"
                           z3="8.64634"
                           zFract="0.3490544"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78325"
                           xFract="0.44641118"
                           y3="2.18993"
                           yFract="0.4464771"
                           z3="9.56417"
                           zFract="0.3990254"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.6023"
                           xFract="0.94453114"
                           y3="2.19229"
                           yFract="0.44695825"
                           z3="9.74064"
                           zFract="0.39919196"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18772"
                           xFract="0.4463715"
                           y3="4.63512"
                           yFract="0.94499593"
                           z3="9.74167"
                           zFract="0.39923819"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <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="1.15643"
                           xFract="0.13633394"
                           y3="0.67059"
                           yFract="0.1367181"
                           z3="5.8922"
                           zFract="0.24996243"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57052"
                           xFract="0.1366046"
                           y3="3.12947"
                           yFract="0.63802802"
                           z3="6.0675"
                           zFract="0.25003408"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99322"
                           xFract="0.6377251"
                           y3="0.67162"
                           yFract="0.1369281"
                           z3="6.06677"
                           zFract="0.2500023"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40464"
                           xFract="0.63760296"
                           y3="3.12972"
                           yFract="0.63807899"
                           z3="6.17498"
                           zFract="0.24718965"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43638"
                           xFract="0.28743675"
                           y3="1.41077"
                           yFract="0.28762403"
                           z3="8.25748"
                           zFract="0.34743213"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78247"
                           xFract="0.27265978"
                           y3="3.89945"
                           yFract="0.79500949"
                           z3="8.46746"
                           zFract="0.34913289"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26464"
                           xFract="0.79472751"
                           y3="1.33886"
                           yFract="0.27296321"
                           z3="8.46651"
                           zFract="0.34909161"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73506"
                           xFract="0.79460871"
                           y3="3.89963"
                           yFract="0.79504619"
                           z3="8.64634"
                           zFract="0.34905433"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78327"
                           xFract="0.44641472"
                           y3="2.18993"
                           yFract="0.4464771"
                           z3="9.56416"
                           zFract="0.39902492"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60234"
                           xFract="0.94453821"
                           y3="2.19229"
                           yFract="0.44695825"
                           z3="9.74066"
                           zFract="0.39919272"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18772"
                           xFract="0.44636643"
                           y3="4.63517"
                           yFract="0.94500613"
                           z3="9.74168"
                           zFract="0.39923854"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <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="1.15643"
                           xFract="0.13633597"
                           y3="0.67057"
                           yFract="0.13671403"
                           z3="5.89216"
                           zFract="0.24996073"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57059"
                           xFract="0.136619"
                           y3="3.12945"
                           yFract="0.63802394"
                           z3="6.06752"
                           zFract="0.25003478"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99325"
                           xFract="0.63773142"
                           y3="0.67161"
                           yFract="0.13692606"
                           z3="6.06676"
                           zFract="0.2500018"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40469"
                           xFract="0.63761586"
                           y3="3.12968"
                           yFract="0.63807083"
                           z3="6.17497"
                           zFract="0.24718914"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43637"
                           xFract="0.28743194"
                           y3="1.4108"
                           yFract="0.28763015"
                           z3="8.2574"
                           zFract="0.34742866"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.7825"
                           xFract="0.27266407"
                           y3="3.89946"
                           yFract="0.79501153"
                           z3="8.46738"
                           zFract="0.34912935"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26466"
                           xFract="0.79472495"
                           y3="1.33892"
                           yFract="0.27297545"
                           z3="8.4666"
                           zFract="0.34909535"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73503"
                           xFract="0.79460544"
                           y3="3.89961"
                           yFract="0.79504211"
                           z3="8.64637"
                           zFract="0.34905574"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78348"
                           xFract="0.44644067"
                           y3="2.19004"
                           yFract="0.44649953"
                           z3="9.56415"
                           zFract="0.39902376"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60242"
                           xFract="0.94454829"
                           y3="2.19233"
                           yFract="0.44696641"
                           z3="9.7406"
                           zFract="0.39918986"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18762"
                           xFract="0.44634976"
                           y3="4.63516"
                           yFract="0.94500409"
                           z3="9.74163"
                           zFract="0.39923667"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <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="1.15643"
                           xFract="0.13633597"
                           y3="0.67057"
                           yFract="0.13671403"
                           z3="5.89217"
                           zFract="0.24996117"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57057"
                           xFract="0.13661547"
                           y3="3.12945"
                           yFract="0.63802394"
                           z3="6.06752"
                           zFract="0.25003484"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99325"
                           xFract="0.63773142"
                           y3="0.67161"
                           yFract="0.13692606"
                           z3="6.06677"
                           zFract="0.25000223"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40468"
                           xFract="0.63761308"
                           y3="3.12969"
                           yFract="0.63807287"
                           z3="6.17497"
                           zFract="0.24718915"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43637"
                           xFract="0.28743295"
                           y3="1.41079"
                           yFract="0.28762811"
                           z3="8.25742"
                           zFract="0.34742953"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78249"
                           xFract="0.2726623"
                           y3="3.89946"
                           yFract="0.79501153"
                           z3="8.4674"
                           zFract="0.34913023"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26466"
                           xFract="0.79472597"
                           y3="1.33891"
                           yFract="0.27297341"
                           z3="8.46658"
                           zFract="0.3490945"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73504"
                           xFract="0.79460721"
                           y3="3.89961"
                           yFract="0.79504211"
                           z3="8.64637"
                           zFract="0.34905571"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78344"
                           xFract="0.44643563"
                           y3="2.19002"
                           yFract="0.44649545"
                           z3="9.56415"
                           zFract="0.3990239"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60241"
                           xFract="0.94454653"
                           y3="2.19233"
                           yFract="0.44696641"
                           z3="9.74061"
                           zFract="0.39919032"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18764"
                           xFract="0.4463533"
                           y3="4.63516"
                           yFract="0.94500409"
                           z3="9.74164"
                           zFract="0.39923705"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <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="1.15645"
                           xFract="0.13634052"
                           y3="0.67056"
                           yFract="0.13671199"
                           z3="5.89214"
                           zFract="0.24995983"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57062"
                           xFract="0.13662532"
                           y3="3.12944"
                           yFract="0.6380219"
                           z3="6.06753"
                           zFract="0.25003515"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99327"
                           xFract="0.637738"
                           y3="0.67158"
                           yFract="0.13691994"
                           z3="6.06676"
                           zFract="0.25000179"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40475"
                           xFract="0.63762951"
                           y3="3.12965"
                           yFract="0.63806471"
                           z3="6.17497"
                           zFract="0.24718903"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43638"
                           xFract="0.28743066"
                           y3="1.41083"
                           yFract="0.28763627"
                           z3="8.25735"
                           zFract="0.34742643"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78252"
                           xFract="0.27266659"
                           y3="3.89947"
                           yFract="0.79501357"
                           z3="8.46734"
                           zFract="0.34912755"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26469"
                           xFract="0.79472721"
                           y3="1.33895"
                           yFract="0.27298156"
                           z3="8.46664"
                           zFract="0.34909695"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73501"
                           xFract="0.7946019"
                           y3="3.89961"
                           yFract="0.79504211"
                           z3="8.6464"
                           zFract="0.34905708"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78346"
                           xFract="0.44643409"
                           y3="2.19007"
                           yFract="0.44650564"
                           z3="9.56408"
                           zFract="0.39902075"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60248"
                           xFract="0.94455484"
                           y3="2.19237"
                           yFract="0.44697456"
                           z3="9.74055"
                           zFract="0.39918748"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18757"
                           xFract="0.44634296"
                           y3="4.63514"
                           yFract="0.94500001"
                           z3="9.74164"
                           zFract="0.39923726"/>
                  </atomArray>
                  <bondArray>
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                     <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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <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="1.15646"
                           xFract="0.13634432"
                           y3="0.67054"
                           yFract="0.13670791"
                           z3="5.89209"
                           zFract="0.24995768"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57067"
                           xFract="0.13663518"
                           y3="3.12943"
                           yFract="0.63801986"
                           z3="6.06756"
                           zFract="0.25003633"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99331"
                           xFract="0.63774812"
                           y3="0.67155"
                           yFract="0.13691383"
                           z3="6.06676"
                           zFract="0.25000173"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40483"
                           xFract="0.63764975"
                           y3="3.12959"
                           yFract="0.63805248"
                           z3="6.17496"
                           zFract="0.24718848"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43639"
                           xFract="0.28742735"
                           y3="1.41088"
                           yFract="0.28764646"
                           z3="8.25727"
                           zFract="0.34742288"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78257"
                           xFract="0.2726734"
                           y3="3.89949"
                           yFract="0.79501765"
                           z3="8.46727"
                           zFract="0.34912437"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26475"
                           xFract="0.79473375"
                           y3="1.33899"
                           yFract="0.27298972"
                           z3="8.46671"
                           zFract="0.34909974"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73498"
                           xFract="0.7945966"
                           y3="3.89961"
                           yFract="0.79504211"
                           z3="8.64643"
                           zFract="0.34905846"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78349"
                           xFract="0.4464333"
                           y3="2.19013"
                           yFract="0.44651788"
                           z3="9.56398"
                           zFract="0.39901627"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60257"
                           xFract="0.94456466"
                           y3="2.19243"
                           yFract="0.44698679"
                           z3="9.74048"
                           zFract="0.39918414"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18748"
                           xFract="0.44632908"
                           y3="4.63512"
                           yFract="0.94499593"
                           z3="9.74164"
                           zFract="0.39923753"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <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="1.15649"
                           xFract="0.13635064"
                           y3="0.67053"
                           yFract="0.13670587"
                           z3="5.89206"
                           zFract="0.24995633"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5707"
                           xFract="0.13664048"
                           y3="3.12943"
                           yFract="0.63801986"
                           z3="6.06756"
                           zFract="0.25003625"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99329"
                           xFract="0.6377456"
                           y3="0.67154"
                           yFract="0.13691179"
                           z3="6.06676"
                           zFract="0.2500018"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4049"
                           xFract="0.63766212"
                           y3="3.12959"
                           yFract="0.63805248"
                           z3="6.17496"
                           zFract="0.2471883"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.43646"
                           xFract="0.28744277"
                           y3="1.41085"
                           yFract="0.28764034"
                           z3="8.25724"
                           zFract="0.34742145"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78257"
                           xFract="0.27267238"
                           y3="3.8995"
                           yFract="0.79501968"
                           z3="8.46723"
                           zFract="0.34912263"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.26478"
                           xFract="0.79474007"
                           y3="1.33898"
                           yFract="0.27298768"
                           z3="8.46672"
                           zFract="0.34910011"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.73499"
                           xFract="0.79459329"
                           y3="3.89966"
                           yFract="0.7950523"
                           z3="8.64644"
                           zFract="0.34905878"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78338"
                           xFract="0.44641284"
                           y3="2.19014"
                           yFract="0.44651992"
                           z3="9.56386"
                           zFract="0.39901137"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.60264"
                           xFract="0.94457195"
                           y3="2.19248"
                           yFract="0.44699699"
                           z3="9.74045"
                           zFract="0.39918258"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.18742"
                           xFract="0.44631847"
                           y3="4.63512"
                           yFract="0.94499593"
                           z3="9.74168"
                           zFract="0.39923941"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="O3Pt16">
                     <atomArray count="3 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.004</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.004</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-75.29313687</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-75.23675316</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-75.27434230</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-10.5013</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1588558E-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="1.15649"
                        xFract="0.13635064"
                        y3="0.67053"
                        yFract="0.13670587"
                        z3="5.89206"
                        zFract="0.24995633"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.5707"
                        xFract="0.13664048"
                        y3="3.12943"
                        yFract="0.63801986"
                        z3="6.06756"
                        zFract="0.25003625"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99329"
                        xFract="0.6377456"
                        y3="0.67154"
                        yFract="0.13691179"
                        z3="6.06676"
                        zFract="0.2500018"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.4049"
                        xFract="0.63766212"
                        y3="3.12959"
                        yFract="0.63805248"
                        z3="6.17496"
                        zFract="0.2471883"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.43646"
                        xFract="0.28744277"
                        y3="1.41085"
                        yFract="0.28764034"
                        z3="8.25724"
                        zFract="0.34742145"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.78257"
                        xFract="0.27267238"
                        y3="3.8995"
                        yFract="0.79501968"
                        z3="8.46723"
                        zFract="0.34912263"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.26478"
                        xFract="0.79474007"
                        y3="1.33898"
                        yFract="0.27298768"
                        z3="8.46672"
                        zFract="0.34910011"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.73499"
                        xFract="0.79459329"
                        y3="3.89966"
                        yFract="0.7950523"
                        z3="8.64644"
                        zFract="0.34905878"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.78338"
                        xFract="0.44641284"
                        y3="2.19014"
                        yFract="0.44651992"
                        z3="9.56386"
                        zFract="0.39901137"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.60264"
                        xFract="0.94457195"
                        y3="2.19248"
                        yFract="0.44699699"
                        z3="9.74045"
                        zFract="0.39918258"/>
                  <atom elementType="O"
                        id="a19"
                        x3="5.18742"
                        xFract="0.44631847"
                        y3="4.63512"
                        yFract="0.94499593"
                        z3="9.74168"
                        zFract="0.39923941"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" 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 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O3Pt16">
                  <atomArray count="3 16" elementType="O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3169.2462000000005</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
