<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-11T12:37:34.000</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="1.16903884"
                        xFract="0.13750667"
                        y3="0.68099103"
                        yFract="0.13883864"
                        z3="5.96555335"
                        zFract="0.25307585"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.59116165"
                        xFract="0.13993986"
                        y3="3.13256016"
                        yFract="0.63865803"
                        z3="6.02235476"
                        zFract="0.24802849"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="4.00356381"
                        xFract="0.63765427"
                        y3="0.69032316"
                        yFract="0.14074125"
                        z3="6.0222244"
                        zFract="0.24802589"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40636089"
                        xFract="0.63763452"
                        y3="3.13240482"
                        yFract="0.63862636"
                        z3="6.19381798"
                        zFract="0.24799319"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.38864565"
                        xFract="0.28131654"
                        y3="1.3879414"
                        yFract="0.2829698"
                        z3="8.35517463"
                        zFract="0.35180497"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.85131223"
                        xFract="0.28115309"
                        y3="3.93565451"
                        yFract="0.80239077"
                        z3="8.53218303"
                        zFract="0.35168644"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.32648915"
                        xFract="0.80066184"
                        y3="1.38808894"
                        yFract="0.28299988"
                        z3="8.53394182"
                        zFract="0.35176051"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.68783705"
                        xFract="0.78855753"
                        y3="3.8770119"
                        yFract="0.79043487"
                        z3="8.56510016"
                        zFract="0.34571088"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.78647972"
                        xFract="0.44604172"
                        y3="2.19919007"
                        yFract="0.44836502"
                        z3="9.6178071"
                        zFract="0.40131526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="OPt16">
                  <atomArray count="1 16" elementType="O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3137.2474</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="1.16903887"
                        xFract="0.13750667"
                        y3="0.68099104"
                        yFract="0.13883864"
                        z3="5.96555344"
                        zFract="0.25307585"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.59116163"
                        xFract="0.13993986"
                        y3="3.13256017"
                        yFract="0.63865803"
                        z3="6.02235483"
                        zFract="0.24802849"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="4.00356383"
                        xFract="0.63765427"
                        y3="0.69032316"
                        yFract="0.14074125"
                        z3="6.02222442"
                        zFract="0.24802589"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40636089"
                        xFract="0.63763452"
                        y3="3.13240482"
                        yFract="0.63862636"
                        z3="6.19381802"
                        zFract="0.24799319"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.38864567"
                        xFract="0.28131654"
                        y3="1.38794142"
                        yFract="0.2829698"
                        z3="8.35517463"
                        zFract="0.35180497"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.85131224"
                        xFract="0.28115309"
                        y3="3.93565449"
                        yFract="0.80239077"
                        z3="8.53218294"
                        zFract="0.35168644"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.32648916"
                        xFract="0.80066184"
                        y3="1.38808892"
                        yFract="0.28299988"
                        z3="8.53394178"
                        zFract="0.35176051"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.68783702"
                        xFract="0.78855753"
                        y3="3.87701189"
                        yFract="0.79043487"
                        z3="8.56510016"
                        zFract="0.34571088"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.78647972"
                        xFract="0.44604172"
                        y3="2.19919008"
                        yFract="0.44836502"
                        z3="9.61780714"
                        zFract="0.40131526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="OPt16">
                  <atomArray count="1 16" elementType="O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3137.2474</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">166.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Pt 05Jan2001|PAW_PBE 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 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
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                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
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                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
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                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
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                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
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                           y3="4.84594"
                           yFract="0.98797735"
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                           zFract="0.15000011"/>
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                           y3="0.68099"
                           yFract="0.13883843"
                           z3="5.96555"
                           zFract="0.2530757"/>
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                           y3="3.13256"
                           yFract="0.638658"
                           z3="6.02235"
                           zFract="0.24802829"/>
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                           xFract="0.63765392"
                           y3="0.69032"
                           yFract="0.1407406"
                           z3="6.02222"
                           zFract="0.24802572"/>
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                           x3="5.40636"
                           xFract="0.63763485"
                           y3="3.1324"
                           yFract="0.63862538"
                           z3="6.19382"
                           zFract="0.24799329"/>
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                           xFract="0.28131745"
                           y3="1.38794"
                           yFract="0.28296951"
                           z3="8.35517"
                           zFract="0.35180476"/>
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                           x3="3.85131"
                           xFract="0.28115315"
                           y3="3.93565"
                           yFract="0.80238985"
                           z3="8.53218"
                           zFract="0.35168632"/>
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                           id="a15"
                           x3="5.32649"
                           xFract="0.80066188"
                           y3="1.38809"
                           yFract="0.2830001"
                           z3="8.53394"
                           zFract="0.35176043"/>
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                           id="a16"
                           x3="6.68784"
                           xFract="0.78855824"
                           y3="3.87701"
                           yFract="0.79043448"
                           z3="8.5651"
                           zFract="0.34571087"/>
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                           x3="3.78648"
                           xFract="0.44604178"
                           y3="2.19919"
                           yFract="0.44836501"
                           z3="9.61781"
                           zFract="0.40131538"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                  <formula concise="OPt16">
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
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                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
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                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
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                           zFract="0.04999983"/>
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                           x3="7.10136"
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                           yFract="0.83797868"
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                           y3="1.38781"
                           yFract="0.28294301"
                           z3="8.35482"
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                           y3="3.93586"
                           yFract="0.80243266"
                           z3="8.53183"
                           zFract="0.35167089"/>
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                           x3="5.32667"
                           xFract="0.80070894"
                           y3="1.38794"
                           yFract="0.28296951"
                           z3="8.53358"
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                           y3="3.8770"
                           yFract="0.79043244"
                           z3="8.56485"
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                           xFract="0.44602308"
                           y3="2.1992"
                           yFract="0.44836704"
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                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
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                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
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                           x3="1.16904"
                           xFract="0.13749175"
                           y3="0.68114"
                           yFract="0.13886901"
                           z3="5.96596"
                           zFract="0.25309315"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.59113"
                           xFract="0.13992108"
                           y3="3.13269"
                           yFract="0.6386845"
                           z3="6.02227"
                           zFract="0.24802472"/>
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                           x3="4.00364"
                           xFract="0.63766704"
                           y3="0.69033"
                           yFract="0.14074264"
                           z3="6.02222"
                           zFract="0.24802549"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4062"
                           xFract="0.63762383"
                           y3="3.13223"
                           yFract="0.63859072"
                           z3="6.19371"
                           zFract="0.24798923"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3881"
                           xFract="0.28127202"
                           y3="1.38743"
                           yFract="0.28286554"
                           z3="8.35377"
                           zFract="0.35174663"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85133"
                           xFract="0.28107341"
                           y3="3.93647"
                           yFract="0.80255703"
                           z3="8.53078"
                           zFract="0.35162466"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32722"
                           xFract="0.80085187"
                           y3="1.38749"
                           yFract="0.28287777"
                           z3="8.53248"
                           zFract="0.35169647"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68789"
                           xFract="0.78857318"
                           y3="3.87695"
                           yFract="0.79042225"
                           z3="8.5641"
                           zFract="0.34566771"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78609"
                           xFract="0.4459708"
                           y3="2.19921"
                           yFract="0.44836908"
                           z3="9.61902"
                           zFract="0.40136855"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
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                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
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               <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>
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                  <atomArray>
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                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16904"
                           xFract="0.13748667"
                           y3="0.68119"
                           yFract="0.1388792"
                           z3="5.96608"
                           zFract="0.25309825"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.59112"
                           xFract="0.13991525"
                           y3="3.13273"
                           yFract="0.63869266"
                           z3="6.02225"
                           zFract="0.24802382"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00366"
                           xFract="0.63767058"
                           y3="0.69033"
                           yFract="0.14074264"
                           z3="6.02222"
                           zFract="0.24802544"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40615"
                           xFract="0.63762109"
                           y3="3.13217"
                           yFract="0.63857849"
                           z3="6.19367"
                           zFract="0.24798773"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38793"
                           xFract="0.28125821"
                           y3="1.38727"
                           yFract="0.28283292"
                           z3="8.35334"
                           zFract="0.35172878"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85133"
                           xFract="0.28104802"
                           y3="3.93672"
                           yFract="0.802608"
                           z3="8.53034"
                           zFract="0.35160531"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32745"
                           xFract="0.80091081"
                           y3="1.38731"
                           yFract="0.28284107"
                           z3="8.53202"
                           zFract="0.35167631"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68791"
                           xFract="0.78857874"
                           y3="3.87693"
                           yFract="0.79041817"
                           z3="8.56379"
                           zFract="0.34565433"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78597"
                           xFract="0.44594857"
                           y3="2.19922"
                           yFract="0.44837112"
                           z3="9.6194"
                           zFract="0.40138524"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
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                           x3="4.27303"
                           xFract="0.33797824"
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                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
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                           x3="5.69249"
                           xFract="0.83797857"
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                           z3="1.5668"
                           zFract="0.04999983"/>
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                           x3="7.10136"
                           xFract="0.83797842"
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                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           xFract="0.48797744"
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                           yFract="0.48797633"
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                           zFract="0.15000021"/>
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                           xFract="0.48797729"
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                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
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                           xFract="0.98797762"
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                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
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                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
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                           y3="0.68129"
                           yFract="0.13889959"
                           z3="5.96602"
                           zFract="0.25309551"/>
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                           xFract="0.13991043"
                           y3="3.13276"
                           yFract="0.63869877"
                           z3="6.02208"
                           zFract="0.24801647"/>
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                           id="a11"
                           x3="4.00363"
                           xFract="0.63766325"
                           y3="0.69035"
                           yFract="0.14074672"
                           z3="6.02211"
                           zFract="0.24802074"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40602"
                           xFract="0.63760724"
                           y3="3.13208"
                           yFract="0.63856014"
                           z3="6.19348"
                           zFract="0.24798001"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3882"
                           xFract="0.28129782"
                           y3="1.38735"
                           yFract="0.28284923"
                           z3="8.35282"
                           zFract="0.35170553"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85139"
                           xFract="0.28108199"
                           y3="3.93649"
                           yFract="0.80256111"
                           z3="8.52978"
                           zFract="0.35158135"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32722"
                           xFract="0.80086202"
                           y3="1.38739"
                           yFract="0.28285738"
                           z3="8.53139"
                           zFract="0.35164963"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68789"
                           xFract="0.78858435"
                           y3="3.87684"
                           yFract="0.79039982"
                           z3="8.56323"
                           zFract="0.34563037"/>
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                           id="a17"
                           x3="3.7860"
                           xFract="0.445962"
                           y3="2.19914"
                           yFract="0.44835481"
                           z3="9.61935"
                           zFract="0.40138312"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           xFract="0.33797824"
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                     <atom elementType="Pt"
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                           yFract="0.33797766"
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                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
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                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
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                           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"/>
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                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
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                           y3="0.68159"
                           yFract="0.13896076"
                           z3="5.96582"
                           zFract="0.25308646"/>
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                           x3="2.59107"
                           xFract="0.13989422"
                           y3="3.13285"
                           yFract="0.63871712"
                           z3="6.02159"
                           zFract="0.24799532"/>
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                           x3="4.00354"
                           xFract="0.63764124"
                           y3="0.69041"
                           yFract="0.14075895"
                           z3="6.02176"
                           zFract="0.2480058"/>
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                           xFract="0.63756218"
                           y3="3.13181"
                           yFract="0.63850509"
                           z3="6.19291"
                           zFract="0.24795693"/>
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                           id="a13"
                           x3="2.3890"
                           xFract="0.28141589"
                           y3="1.38758"
                           yFract="0.28289612"
                           z3="8.35126"
                           zFract="0.35163581"/>
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                           id="a14"
                           x3="3.85156"
                           xFract="0.28118212"
                           y3="3.9358"
                           yFract="0.80242043"
                           z3="8.52809"
                           zFract="0.3515091"/>
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                           id="a15"
                           x3="5.32655"
                           xFract="0.80071717"
                           y3="1.38765"
                           yFract="0.28291039"
                           z3="8.52948"
                           zFract="0.35156865"/>
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                           id="a16"
                           x3="6.68785"
                           xFract="0.78860571"
                           y3="3.87656"
                           yFract="0.79034274"
                           z3="8.56157"
                           zFract="0.34555934"/>
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                           id="a17"
                           x3="3.78608"
                           xFract="0.4459995"
                           y3="2.19891"
                           yFract="0.44830792"
                           z3="9.61922"
                           zFract="0.40137766"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
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                     <atomArray count="1 16" elementType="O Pt"/>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
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                           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"
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                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
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                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
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                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
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                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16901"
                           xFract="0.13737981"
                           y3="0.68219"
                           yFract="0.13908308"
                           z3="5.96544"
                           zFract="0.25306921"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5910"
                           xFract="0.13986357"
                           y3="3.13303"
                           yFract="0.63875382"
                           z3="6.0206"
                           zFract="0.24795254"/>
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                           id="a11"
                           x3="4.00336"
                           xFract="0.63759723"
                           y3="0.69053"
                           yFract="0.14078342"
                           z3="6.02105"
                           zFract="0.24797548"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4048"
                           xFract="0.63747383"
                           y3="3.13127"
                           yFract="0.638395"
                           z3="6.19177"
                           zFract="0.24791074"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.39061"
                           xFract="0.28165481"
                           y3="1.38803"
                           yFract="0.28298786"
                           z3="8.34814"
                           zFract="0.35149636"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85191"
                           xFract="0.28138515"
                           y3="3.93441"
                           yFract="0.80213704"
                           z3="8.52472"
                           zFract="0.351365"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32521"
                           xFract="0.80042748"
                           y3="1.38817"
                           yFract="0.28301641"
                           z3="8.52567"
                           zFract="0.35140713"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68775"
                           xFract="0.78864491"
                           y3="3.8760"
                           yFract="0.79022857"
                           z3="8.55825"
                           zFract="0.34541732"/>
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                           id="a17"
                           x3="3.78624"
                           xFract="0.4460745"
                           y3="2.19845"
                           yFract="0.44821414"
                           z3="9.61896"
                           zFract="0.40136673"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.33797839"
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                           yFract="0.14077526"
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                           z3="6.19213"
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                           xFract="0.28158063"
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                           yFract="0.28295932"
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                           x3="3.8518"
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                           y3="3.93484"
                           yFract="0.80222471"
                           z3="8.52578"
                           zFract="0.35141034"/>
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                           y3="1.38801"
                           yFract="0.28298379"
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                           zFract="0.35145757"/>
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                           x3="6.68778"
                           xFract="0.78863193"
                           y3="3.87618"
                           yFract="0.79026526"
                           z3="8.55929"
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                           xFract="0.44605043"
                           y3="2.1986"
                           yFract="0.44824472"
                           z3="9.61904"
                           zFract="0.40137008"/>
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                           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="1.16911"
                           xFract="0.13741983"
                           y3="0.68197"
                           yFract="0.13903823"
                           z3="5.96504"
                           zFract="0.25305203"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.59084"
                           xFract="0.13983325"
                           y3="3.13305"
                           yFract="0.6387579"
                           z3="6.02003"
                           zFract="0.24792836"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00331"
                           xFract="0.63762495"
                           y3="0.69017"
                           yFract="0.14071002"
                           z3="6.02034"
                           zFract="0.24794555"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40513"
                           xFract="0.63746616"
                           y3="3.13192"
                           yFract="0.63852752"
                           z3="6.19155"
                           zFract="0.2478994"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38989"
                           xFract="0.2815519"
                           y3="1.38779"
                           yFract="0.28293893"
                           z3="8.34879"
                           zFract="0.35152665"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85189"
                           xFract="0.28136537"
                           y3="3.93457"
                           yFract="0.80216966"
                           z3="8.52533"
                           zFract="0.35139111"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32528"
                           xFract="0.80045204"
                           y3="1.38805"
                           yFract="0.28299194"
                           z3="8.52635"
                           zFract="0.35143644"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68775"
                           xFract="0.78864592"
                           y3="3.87599"
                           yFract="0.79022653"
                           z3="8.5589"
                           zFract="0.34544535"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78634"
                           xFract="0.44608609"
                           y3="2.19851"
                           yFract="0.44822637"
                           z3="9.61794"
                           zFract="0.4013224"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</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="1.16924"
                           xFract="0.13744586"
                           y3="0.68194"
                           yFract="0.13903211"
                           z3="5.96428"
                           zFract="0.25301897"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.59057"
                           xFract="0.13977536"
                           y3="3.13315"
                           yFract="0.63877829"
                           z3="6.01872"
                           zFract="0.24787244"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00314"
                           xFract="0.63764263"
                           y3="0.6897"
                           yFract="0.1406142"
                           z3="6.01896"
                           zFract="0.24788722"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40524"
                           xFract="0.6374135"
                           y3="3.13263"
                           yFract="0.63867227"
                           z3="6.1907"
                           zFract="0.24786137"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38958"
                           xFract="0.28151233"
                           y3="1.38764"
                           yFract="0.28290835"
                           z3="8.34831"
                           zFract="0.351507"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85202"
                           xFract="0.28142999"
                           y3="3.93416"
                           yFract="0.80208607"
                           z3="8.52466"
                           zFract="0.35136251"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32476"
                           xFract="0.80035402"
                           y3="1.38811"
                           yFract="0.28300417"
                           z3="8.52559"
                           zFract="0.35140496"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6877"
                           xFract="0.78866552"
                           y3="3.87571"
                           yFract="0.79016944"
                           z3="8.55833"
                           zFract="0.34542134"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78657"
                           xFract="0.44613995"
                           y3="2.19838"
                           yFract="0.44819987"
                           z3="9.61632"
                           zFract="0.40125214"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           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"/>
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                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           xFract="0.48797744"
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                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
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                           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"
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                           x3="1.16901"
                           xFract="0.13740723"
                           y3="0.68192"
                           yFract="0.13902804"
                           z3="5.96356"
                           zFract="0.25298857"/>
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                           x3="2.59033"
                           xFract="0.13975325"
                           y3="3.13295"
                           yFract="0.63873751"
                           z3="6.01834"
                           zFract="0.247857"/>
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                           id="a11"
                           x3="4.00301"
                           xFract="0.63762168"
                           y3="0.68968"
                           yFract="0.14061012"
                           z3="6.01816"
                           zFract="0.2478531"/>
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                           id="a12"
                           x3="5.40523"
                           xFract="0.63739853"
                           y3="3.13276"
                           yFract="0.63869877"
                           z3="6.19026"
                           zFract="0.24784223"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3890"
                           xFract="0.2814362"
                           y3="1.38738"
                           yFract="0.28285534"
                           z3="8.34772"
                           zFract="0.35148349"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85188"
                           xFract="0.28135852"
                           y3="3.93462"
                           yFract="0.80217986"
                           z3="8.52385"
                           zFract="0.35132725"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32536"
                           xFract="0.8005261"
                           y3="1.38746"
                           yFract="0.28287165"
                           z3="8.52473"
                           zFract="0.35136729"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68776"
                           xFract="0.78869745"
                           y3="3.8755"
                           yFract="0.79012663"
                           z3="8.55808"
                           zFract="0.34541072"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78642"
                           xFract="0.44610734"
                           y3="2.19844"
                           yFract="0.4482121"
                           z3="9.61492"
                           zFract="0.40119209"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                  <formula concise="OPt16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.28280233"
                           z3="8.34717"
                           zFract="0.35146163"/>
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                           y3="3.93505"
                           yFract="0.80226752"
                           z3="8.52309"
                           zFract="0.35129417"/>
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                           y3="1.38685"
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                           zFract="0.35133136"/>
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                           z3="8.55784"
                           zFract="0.34540053"/>
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                           y3="2.1985"
                           yFract="0.44822433"
                           z3="9.6136"
                           zFract="0.40113546"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
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                           zFract="0.24785924"/>
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                           zFract="0.24782625"/>
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                           yFract="0.63867023"
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                           zFract="0.24782769"/>
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                           xFract="0.28137496"
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                           yFract="0.28280437"
                           z3="8.34628"
                           zFract="0.35142308"/>
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                           xFract="0.28122105"
                           y3="3.93526"
                           yFract="0.80231034"
                           z3="8.52221"
                           zFract="0.35125665"/>
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                           id="a15"
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                           xFract="0.80076784"
                           y3="1.38642"
                           yFract="0.28265962"
                           z3="8.52286"
                           zFract="0.35128622"/>
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                           y3="3.87519"
                           yFract="0.79006343"
                           z3="8.55744"
                           zFract="0.3453836"/>
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                           x3="3.78585"
                           xFract="0.44606446"
                           y3="2.19787"
                           yFract="0.44809589"
                           z3="9.61185"
                           zFract="0.4010621"/>
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</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="1.16841"
                           xFract="0.13732045"
                           y3="0.68173"
                           yFract="0.1389893"
                           z3="5.96085"
                           zFract="0.2528736"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58965"
                           xFract="0.13971225"
                           y3="3.13217"
                           yFract="0.63857849"
                           z3="6.01853"
                           zFract="0.24786817"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00284"
                           xFract="0.6375378"
                           y3="0.69021"
                           yFract="0.14071818"
                           z3="6.01762"
                           zFract="0.24782946"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4048"
                           xFract="0.63735196"
                           y3="3.13247"
                           yFract="0.63863965"
                           z3="6.18992"
                           zFract="0.24782915"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38854"
                           xFract="0.28138027"
                           y3="1.38713"
                           yFract="0.28280437"
                           z3="8.34582"
                           zFract="0.35140317"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85132"
                           xFract="0.28118437"
                           y3="3.93536"
                           yFract="0.80233073"
                           z3="8.52174"
                           zFract="0.35123663"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32624"
                           xFract="0.80081064"
                           y3="1.38619"
                           yFract="0.28261273"
                           z3="8.52231"
                           zFract="0.35126257"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68773"
                           xFract="0.78872973"
                           y3="3.87513"
                           yFract="0.79005119"
                           z3="8.55723"
                           zFract="0.34537472"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78562"
                           xFract="0.44605731"
                           y3="2.19754"
                           yFract="0.44802861"
                           z3="9.61094"
                           zFract="0.40102398"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</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="1.16858"
                           xFract="0.13739418"
                           y3="0.6813"
                           yFract="0.13890163"
                           z3="5.95995"
                           zFract="0.252835"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58955"
                           xFract="0.13970168"
                           y3="3.1321"
                           yFract="0.63856421"
                           z3="6.01856"
                           zFract="0.24786984"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00264"
                           xFract="0.63750956"
                           y3="0.69014"
                           yFract="0.14070391"
                           z3="6.01805"
                           zFract="0.24784863"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40453"
                           xFract="0.63731946"
                           y3="3.13232"
                           yFract="0.63860907"
                           z3="6.19006"
                           zFract="0.24783613"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38835"
                           xFract="0.2814005"
                           y3="1.3866"
                           yFract="0.28269632"
                           z3="8.34455"
                           zFract="0.35134973"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85138"
                           xFract="0.28122849"
                           y3="3.93503"
                           yFract="0.80226345"
                           z3="8.52122"
                           zFract="0.35121455"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32585"
                           xFract="0.80073053"
                           y3="1.3863"
                           yFract="0.28263516"
                           z3="8.52154"
                           zFract="0.35123023"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68729"
                           xFract="0.78865702"
                           y3="3.87508"
                           yFract="0.790041"
                           z3="8.55714"
                           zFract="0.34537208"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.7853"
                           xFract="0.44598754"
                           y3="2.19767"
                           yFract="0.44805511"
                           z3="9.61024"
                           zFract="0.40099444"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <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"/>
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16863"
                           xFract="0.1374152"
                           y3="0.68118"
                           yFract="0.13887717"
                           z3="5.9597"
                           zFract="0.25282428"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58952"
                           xFract="0.13969841"
                           y3="3.13208"
                           yFract="0.63856014"
                           z3="6.01857"
                           zFract="0.24787038"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00259"
                           xFract="0.63750275"
                           y3="0.69012"
                           yFract="0.14069983"
                           z3="6.01816"
                           zFract="0.24785354"/>
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                           id="a12"
                           x3="5.40445"
                           xFract="0.63730938"
                           y3="3.13228"
                           yFract="0.63860091"
                           z3="6.1901"
                           zFract="0.24783812"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3883"
                           xFract="0.2814069"
                           y3="1.38645"
                           yFract="0.28266574"
                           z3="8.34421"
                           zFract="0.35133543"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8514"
                           xFract="0.28124117"
                           y3="3.93494"
                           yFract="0.8022451"
                           z3="8.52108"
                           zFract="0.3512086"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32574"
                           xFract="0.80070804"
                           y3="1.38633"
                           yFract="0.28264127"
                           z3="8.52133"
                           zFract="0.35122142"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68717"
                           xFract="0.78863784"
                           y3="3.87506"
                           yFract="0.79003692"
                           z3="8.55712"
                           zFract="0.34537156"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78521"
                           xFract="0.44596858"
                           y3="2.1977"
                           yFract="0.44806123"
                           z3="9.61005"
                           zFract="0.40098644"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</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="1.16861"
                           xFract="0.13740659"
                           y3="0.68123"
                           yFract="0.13888736"
                           z3="5.95981"
                           zFract="0.252829"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58953"
                           xFract="0.13969916"
                           y3="3.13209"
                           yFract="0.63856218"
                           z3="6.01857"
                           zFract="0.24787034"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00261"
                           xFract="0.63750527"
                           y3="0.69013"
                           yFract="0.14070187"
                           z3="6.01811"
                           zFract="0.24785131"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40449"
                           xFract="0.63731544"
                           y3="3.13229"
                           yFract="0.63860295"
                           z3="6.19008"
                           zFract="0.24783714"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38832"
                           xFract="0.28140332"
                           y3="1.38652"
                           yFract="0.28268001"
                           z3="8.34436"
                           zFract="0.35134174"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85139"
                           xFract="0.28123534"
                           y3="3.93498"
                           yFract="0.80225325"
                           z3="8.52115"
                           zFract="0.35121158"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32579"
                           xFract="0.80071789"
                           y3="1.38632"
                           yFract="0.28263923"
                           z3="8.52143"
                           zFract="0.35122562"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68722"
                           xFract="0.78864566"
                           y3="3.87507"
                           yFract="0.79003896"
                           z3="8.55713"
                           zFract="0.34537185"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78525"
                           xFract="0.44597667"
                           y3="2.19769"
                           yFract="0.44805919"
                           z3="9.61013"
                           zFract="0.4009898"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</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="1.16862"
                           xFract="0.13741039"
                           y3="0.68121"
                           yFract="0.13888328"
                           z3="5.95976"
                           zFract="0.25282684"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58953"
                           xFract="0.13969916"
                           y3="3.13209"
                           yFract="0.63856218"
                           z3="6.01857"
                           zFract="0.24787034"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.0026"
                           xFract="0.63750452"
                           y3="0.69012"
                           yFract="0.14069983"
                           z3="6.01814"
                           zFract="0.24785265"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40447"
                           xFract="0.6373119"
                           y3="3.13229"
                           yFract="0.63860295"
                           z3="6.19009"
                           zFract="0.24783763"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38831"
                           xFract="0.28140562"
                           y3="1.38648"
                           yFract="0.28267185"
                           z3="8.34429"
                           zFract="0.3513388"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85139"
                           xFract="0.28123737"
                           y3="3.93496"
                           yFract="0.80224917"
                           z3="8.52111"
                           zFract="0.35120989"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32576"
                           xFract="0.80071157"
                           y3="1.38633"
                           yFract="0.28264127"
                           z3="8.52138"
                           zFract="0.35122353"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68719"
                           xFract="0.78864036"
                           y3="3.87507"
                           yFract="0.79003896"
                           z3="8.55712"
                           zFract="0.34537149"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78523"
                           xFract="0.44597313"
                           y3="2.19769"
                           yFract="0.44805919"
                           z3="9.61009"
                           zFract="0.40098813"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</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="1.16861"
                           xFract="0.13740761"
                           y3="0.68122"
                           yFract="0.13888532"
                           z3="5.95978"
                           zFract="0.25282772"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58953"
                           xFract="0.13969916"
                           y3="3.13209"
                           yFract="0.63856218"
                           z3="6.01857"
                           zFract="0.24787034"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00261"
                           xFract="0.63750628"
                           y3="0.69012"
                           yFract="0.14069983"
                           z3="6.01812"
                           zFract="0.24785176"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40448"
                           xFract="0.63731367"
                           y3="3.13229"
                           yFract="0.63860295"
                           z3="6.19009"
                           zFract="0.2478376"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38831"
                           xFract="0.28140359"
                           y3="1.3865"
                           yFract="0.28267593"
                           z3="8.34432"
                           zFract="0.35134007"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85139"
                           xFract="0.28123635"
                           y3="3.93497"
                           yFract="0.80225121"
                           z3="8.52113"
                           zFract="0.35121074"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32577"
                           xFract="0.80071435"
                           y3="1.38632"
                           yFract="0.28263923"
                           z3="8.5214"
                           zFract="0.35122438"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6872"
                           xFract="0.78864212"
                           y3="3.87507"
                           yFract="0.79003896"
                           z3="8.55713"
                           zFract="0.3453719"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78524"
                           xFract="0.4459749"
                           y3="2.19769"
                           yFract="0.44805919"
                           z3="9.61011"
                           zFract="0.40098897"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</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="1.16861"
                           xFract="0.13743503"
                           y3="0.68095"
                           yFract="0.13883027"
                           z3="5.95965"
                           zFract="0.25282253"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5894"
                           xFract="0.13965993"
                           y3="3.13225"
                           yFract="0.6385948"
                           z3="6.01819"
                           zFract="0.24785405"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00255"
                           xFract="0.63753224"
                           y3="0.68976"
                           yFract="0.14062643"
                           z3="6.01793"
                           zFract="0.24784428"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40446"
                           xFract="0.63732232"
                           y3="3.13217"
                           yFract="0.63857849"
                           z3="6.18985"
                           zFract="0.24782749"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38792"
                           xFract="0.28136003"
                           y3="1.38625"
                           yFract="0.28262496"
                           z3="8.34369"
                           zFract="0.35131432"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85131"
                           xFract="0.28125979"
                           y3="3.9346"
                           yFract="0.80217578"
                           z3="8.52102"
                           zFract="0.35120677"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32576"
                           xFract="0.80069735"
                           y3="1.38647"
                           yFract="0.28266981"
                           z3="8.52122"
                           zFract="0.35121641"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68689"
                           xFract="0.78859748"
                           y3="3.87497"
                           yFract="0.79001857"
                           z3="8.55733"
                           zFract="0.34538149"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78495"
                           xFract="0.44592059"
                           y3="2.19772"
                           yFract="0.44806531"
                           z3="9.61071"
                           zFract="0.40101556"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="OPt16">
                     <atomArray count="1 16" elementType="O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="17">-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="17">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="17">-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="17">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-72.20140607</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-72.18510060</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-72.19597091</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.8342</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5361819E-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="1.16861"
                        xFract="0.13743503"
                        y3="0.68095"
                        yFract="0.13883027"
                        z3="5.95965"
                        zFract="0.25282253"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.5894"
                        xFract="0.13965993"
                        y3="3.13225"
                        yFract="0.6385948"
                        z3="6.01819"
                        zFract="0.24785405"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="4.00255"
                        xFract="0.63753224"
                        y3="0.68976"
                        yFract="0.14062643"
                        z3="6.01793"
                        zFract="0.24784428"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40446"
                        xFract="0.63732232"
                        y3="3.13217"
                        yFract="0.63857849"
                        z3="6.18985"
                        zFract="0.24782749"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.38792"
                        xFract="0.28136003"
                        y3="1.38625"
                        yFract="0.28262496"
                        z3="8.34369"
                        zFract="0.35131432"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.85131"
                        xFract="0.28125979"
                        y3="3.9346"
                        yFract="0.80217578"
                        z3="8.52102"
                        zFract="0.35120677"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.32576"
                        xFract="0.80069735"
                        y3="1.38647"
                        yFract="0.28266981"
                        z3="8.52122"
                        zFract="0.35121641"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.68689"
                        xFract="0.78859748"
                        y3="3.87497"
                        yFract="0.79001857"
                        z3="8.55733"
                        zFract="0.34538149"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.78495"
                        xFract="0.44592059"
                        y3="2.19772"
                        yFract="0.44806531"
                        z3="9.61071"
                        zFract="0.40101556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="OPt16">
                  <atomArray count="1 16" elementType="O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3137.2474</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
