<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-11T15:50:34.000</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="1.16860753"
                        xFract="0.13743487"
                        y3="0.68094723"
                        yFract="0.13882971"
                        z3="5.95964753"
                        zFract="0.25282243"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.58939893"
                        xFract="0.13965929"
                        y3="3.13225443"
                        yFract="0.6385957"
                        z3="6.01819076"
                        zFract="0.24785408"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="4.00254756"
                        xFract="0.63753136"
                        y3="0.6897644"
                        yFract="0.14062733"
                        z3="6.01793012"
                        zFract="0.24784428"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40445618"
                        xFract="0.63732157"
                        y3="3.13217076"
                        yFract="0.63857864"
                        z3="6.18985031"
                        zFract="0.24782751"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.38792462"
                        xFract="0.28136069"
                        y3="1.38625156"
                        yFract="0.28262528"
                        z3="8.34368764"
                        zFract="0.3513142"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.85131098"
                        xFract="0.28125992"
                        y3="3.9346004"
                        yFract="0.80217586"
                        z3="8.52101751"
                        zFract="0.35120666"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.32575538"
                        xFract="0.80069615"
                        y3="1.3864738"
                        yFract="0.28267059"
                        z3="8.52121929"
                        zFract="0.35121639"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.68689129"
                        xFract="0.78859808"
                        y3="3.87496631"
                        yFract="0.79001782"
                        z3="8.55732989"
                        zFract="0.34538149"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.78495157"
                        xFract="0.4459204"
                        y3="2.19772458"
                        yFract="0.44806624"
                        z3="9.61071106"
                        zFract="0.40101559"/>
               </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="1.16860752"
                        xFract="0.13743487"
                        y3="0.68094723"
                        yFract="0.13882971"
                        z3="5.95964756"
                        zFract="0.25282243"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.58939892"
                        xFract="0.13965929"
                        y3="3.13225445"
                        yFract="0.6385957"
                        z3="6.01819078"
                        zFract="0.24785408"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="4.00254755"
                        xFract="0.63753136"
                        y3="0.6897644"
                        yFract="0.14062733"
                        z3="6.01793009"
                        zFract="0.24784428"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40445618"
                        xFract="0.63732157"
                        y3="3.13217078"
                        yFract="0.63857864"
                        z3="6.18985028"
                        zFract="0.24782751"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.38792462"
                        xFract="0.28136069"
                        y3="1.38625158"
                        yFract="0.28262528"
                        z3="8.34368764"
                        zFract="0.3513142"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.85131095"
                        xFract="0.28125992"
                        y3="3.93460039"
                        yFract="0.80217586"
                        z3="8.52101748"
                        zFract="0.35120666"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.3257554"
                        xFract="0.80069615"
                        y3="1.38647379"
                        yFract="0.28267059"
                        z3="8.52121919"
                        zFract="0.35121639"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.68689129"
                        xFract="0.78859808"
                        y3="3.87496629"
                        yFract="0.79001782"
                        z3="8.55732985"
                        zFract="0.34538149"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.78495156"
                        xFract="0.4459204"
                        y3="2.19772459"
                        yFract="0.44806624"
                        z3="9.61071113"
                        zFract="0.40101559"/>
               </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">165.6680</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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                           y3="1.65775"
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                           yFract="0.6385948"
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                           yFract="0.14062643"
                           z3="6.01793"
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                           y3="3.13217"
                           yFract="0.63857849"
                           z3="6.18985"
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                           y3="1.38625"
                           yFract="0.28262496"
                           z3="8.34369"
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                           x3="3.85131"
                           xFract="0.28125979"
                           y3="3.9346"
                           yFract="0.80217578"
                           z3="8.52102"
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                           y3="1.38647"
                           yFract="0.28266981"
                           z3="8.52122"
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                           yFract="0.79001857"
                           z3="8.55733"
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                           xFract="0.44592059"
                           y3="2.19772"
                           yFract="0.44806531"
                           z3="9.61071"
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" 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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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
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                           x3="4.27303"
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                           yFract="0.83797868"
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                           yFract="0.33797766"
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                           zFract="0.24784138"/>
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                           x3="5.40453"
                           xFract="0.63733368"
                           y3="3.13218"
                           yFract="0.63858052"
                           z3="6.18978"
                           zFract="0.24782427"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38834"
                           xFract="0.28140889"
                           y3="1.3865"
                           yFract="0.28267593"
                           z3="8.34422"
                           zFract="0.35133568"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85125"
                           xFract="0.28130301"
                           y3="3.93407"
                           yFract="0.80206772"
                           z3="8.52154"
                           zFract="0.35123016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32528"
                           xFract="0.80058914"
                           y3="1.3867"
                           yFract="0.28271671"
                           z3="8.52175"
                           zFract="0.35124018"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68688"
                           xFract="0.78859571"
                           y3="3.87497"
                           yFract="0.79001857"
                           z3="8.55734"
                           zFract="0.34538195"/>
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                           x3="3.78497"
                           xFract="0.445916"
                           y3="2.1978"
                           yFract="0.44808162"
                           z3="9.6091"
                           zFract="0.40094597"/>
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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"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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.4">
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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"
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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"/>
                     <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"/>
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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"
                           id="a9"
                           x3="1.16865"
                           xFract="0.13744616"
                           y3="0.68091"
                           yFract="0.13882212"
                           z3="5.95797"
                           zFract="0.25275005"/>
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                           id="a10"
                           x3="2.58907"
                           xFract="0.13959753"
                           y3="3.13229"
                           yFract="0.63860295"
                           z3="6.01798"
                           zFract="0.24784581"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00259"
                           xFract="0.63757892"
                           y3="0.68937"
                           yFract="0.14054692"
                           z3="6.01766"
                           zFract="0.24783312"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40472"
                           xFract="0.63736524"
                           y3="3.1322"
                           yFract="0.6385846"
                           z3="6.18959"
                           zFract="0.24781555"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38948"
                           xFract="0.28154035"
                           y3="1.38719"
                           yFract="0.28281661"
                           z3="8.34571"
                           zFract="0.35139586"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85106"
                           xFract="0.28141667"
                           y3="3.93262"
                           yFract="0.8017721"
                           z3="8.52297"
                           zFract="0.35129453"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32396"
                           xFract="0.80029384"
                           y3="1.38731"
                           yFract="0.28284107"
                           z3="8.52321"
                           zFract="0.35130568"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68685"
                           xFract="0.78859041"
                           y3="3.87497"
                           yFract="0.79001857"
                           z3="8.55738"
                           zFract="0.34538375"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78501"
                           xFract="0.44590073"
                           y3="2.19802"
                           yFract="0.44812647"
                           z3="9.60463"
                           zFract="0.4007528"/>
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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"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a15 a16" 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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                  <atomArray>
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                           x3="2.86416"
                           xFract="0.33797839"
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                           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"
                           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"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           z3="3.81699"
                           zFract="0.15000021"/>
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                           xFract="0.48797729"
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                           yFract="0.98797735"
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                           zFract="0.15000016"/>
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                           x3="6.96364"
                           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"/>
                     <atom elementType="Pt"
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                           x3="1.16866"
                           xFract="0.13744793"
                           y3="0.68091"
                           yFract="0.13882212"
                           z3="5.95778"
                           zFract="0.25274183"/>
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                           x3="2.58903"
                           xFract="0.13958944"
                           y3="3.1323"
                           yFract="0.63860499"
                           z3="6.01796"
                           zFract="0.24784503"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.0026"
                           xFract="0.63758576"
                           y3="0.68932"
                           yFract="0.14053673"
                           z3="6.01764"
                           zFract="0.24783231"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40475"
                           xFract="0.63737054"
                           y3="3.1322"
                           yFract="0.6385846"
                           z3="6.18956"
                           zFract="0.24781417"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38964"
                           xFract="0.28155746"
                           y3="1.3873"
                           yFract="0.28283903"
                           z3="8.34593"
                           zFract="0.35140475"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85104"
                           xFract="0.28143548"
                           y3="3.9324"
                           yFract="0.80172725"
                           z3="8.52319"
                           zFract="0.3513044"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32376"
                           xFract="0.80024934"
                           y3="1.3874"
                           yFract="0.28285942"
                           z3="8.52343"
                           zFract="0.35131555"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68684"
                           xFract="0.78858864"
                           y3="3.87497"
                           yFract="0.79001857"
                           z3="8.55739"
                           zFract="0.34538421"/>
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                           id="a17"
                           x3="3.78502"
                           xFract="0.44589945"
                           y3="2.19805"
                           yFract="0.44813259"
                           z3="9.60396"
                           zFract="0.40072385"/>
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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"/>
                     <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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                  <property dictRef="cml:molmass">
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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"
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                     <atom elementType="Pt"
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                     <atom elementType="Pt"
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                           x3="5.69249"
                           xFract="0.83797857"
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                           yFract="0.33797766"
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                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
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                           yFract="0.83797868"
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                           yFract="0.48797633"
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
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                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
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                           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="1.16866"
                           xFract="0.13745402"
                           y3="0.68085"
                           yFract="0.13880989"
                           z3="5.95745"
                           zFract="0.2527277"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58897"
                           xFract="0.13957985"
                           y3="3.13229"
                           yFract="0.63860295"
                           z3="6.01796"
                           zFract="0.24784521"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00261"
                           xFract="0.63759769"
                           y3="0.68922"
                           yFract="0.14051634"
                           z3="6.01763"
                           zFract="0.24783201"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4048"
                           xFract="0.63737938"
                           y3="3.1322"
                           yFract="0.6385846"
                           z3="6.18954"
                           zFract="0.24781318"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38904"
                           xFract="0.28148186"
                           y3="1.3870"
                           yFract="0.28277787"
                           z3="8.34611"
                           zFract="0.35141455"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85095"
                           xFract="0.28135661"
                           y3="3.93302"
                           yFract="0.80185365"
                           z3="8.52334"
                           zFract="0.35131016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32422"
                           xFract="0.8003662"
                           y3="1.38705"
                           yFract="0.28278806"
                           z3="8.52369"
                           zFract="0.35132608"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68681"
                           xFract="0.7885813"
                           y3="3.87499"
                           yFract="0.79002265"
                           z3="8.55743"
                           zFract="0.34538598"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78496"
                           xFract="0.44590103"
                           y3="2.19793"
                           yFract="0.44810812"
                           z3="9.60273"
                           zFract="0.40067116"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
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                     <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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16867"
                           xFract="0.13747204"
                           y3="0.68069"
                           yFract="0.13877727"
                           z3="5.95646"
                           zFract="0.25268523"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58878"
                           xFract="0.13954728"
                           y3="3.13228"
                           yFract="0.63860091"
                           z3="6.01798"
                           zFract="0.24784659"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00264"
                           xFract="0.63763447"
                           y3="0.68891"
                           yFract="0.14045314"
                           z3="6.0176"
                           zFract="0.24783111"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40497"
                           xFract="0.63740943"
                           y3="3.1322"
                           yFract="0.6385846"
                           z3="6.18949"
                           zFract="0.24781058"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38723"
                           xFract="0.28125328"
                           y3="1.3861"
                           yFract="0.28259438"
                           z3="8.34663"
                           zFract="0.35144312"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85068"
                           xFract="0.28111896"
                           y3="3.93489"
                           yFract="0.8022349"
                           z3="8.52379"
                           zFract="0.35132742"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32562"
                           xFract="0.80072338"
                           y3="1.38597"
                           yFract="0.28256788"
                           z3="8.52446"
                           zFract="0.35135724"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68671"
                           xFract="0.78855753"
                           y3="3.87505"
                           yFract="0.79003488"
                           z3="8.55756"
                           zFract="0.34539176"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78479"
                           xFract="0.44590957"
                           y3="2.19755"
                           yFract="0.44803065"
                           z3="9.59901"
                           zFract="0.4005118"/>
                  </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="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"/>
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                     <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.8">
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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"/>
                     <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="1.1687"
                           xFract="0.13750984"
                           y3="0.68037"
                           yFract="0.13871203"
                           z3="5.95449"
                           zFract="0.2526007"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5884"
                           xFract="0.13948213"
                           y3="3.13226"
                           yFract="0.63859683"
                           z3="6.01801"
                           zFract="0.24784891"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00269"
                           xFract="0.63770628"
                           y3="0.68829"
                           yFract="0.14032673"
                           z3="6.01753"
                           zFract="0.24782891"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40531"
                           xFract="0.63746954"
                           y3="3.1322"
                           yFract="0.6385846"
                           z3="6.1894"
                           zFract="0.2478058"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3836"
                           xFract="0.28079437"
                           y3="1.3843"
                           yFract="0.2822274"
                           z3="8.34767"
                           zFract="0.35150029"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85015"
                           xFract="0.28064545"
                           y3="3.93863"
                           yFract="0.8029974"
                           z3="8.5247"
                           zFract="0.35136234"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32841"
                           xFract="0.80143495"
                           y3="1.38382"
                           yFract="0.28212954"
                           z3="8.52601"
                           zFract="0.35141999"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68651"
                           xFract="0.78850999"
                           y3="3.87517"
                           yFract="0.79005935"
                           z3="8.55782"
                           zFract="0.34540332"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.78444"
                           xFract="0.44592488"
                           y3="2.19679"
                           yFract="0.4478757"
                           z3="9.59158"
                           zFract="0.40019355"/>
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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"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="OPt16">
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                  <property dictRef="cml:molmass">
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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"
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                           yFract="0.33797766"
                           z3="1.39371"
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                     <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"
                           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"/>
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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"/>
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                           x3="1.16869"
                           xFract="0.13749182"
                           y3="0.68053"
                           yFract="0.13874465"
                           z3="5.95547"
                           zFract="0.25264274"/>
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                           id="a10"
                           x3="2.58859"
                           xFract="0.1395147"
                           y3="3.13227"
                           yFract="0.63859887"
                           z3="6.0180"
                           zFract="0.24784797"/>
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                           xFract="0.63767051"
                           y3="0.68859"
                           yFract="0.1403879"
                           z3="6.01756"
                           zFract="0.24782982"/>
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                           id="a12"
                           x3="5.40514"
                           xFract="0.63743949"
                           y3="3.1322"
                           yFract="0.6385846"
                           z3="6.18944"
                           zFract="0.24780797"/>
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                           id="a13"
                           x3="2.3854"
                           xFract="0.28102219"
                           y3="1.38519"
                           yFract="0.28240885"
                           z3="8.34715"
                           zFract="0.35147176"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85041"
                           xFract="0.2808803"
                           y3="3.93677"
                           yFract="0.80261819"
                           z3="8.52425"
                           zFract="0.35134509"/>
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                           id="a15"
                           x3="5.32702"
                           xFract="0.80108056"
                           y3="1.38489"
                           yFract="0.28234769"
                           z3="8.52524"
                           zFract="0.35138882"/>
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                           id="a16"
                           x3="6.68661"
                           xFract="0.78853376"
                           y3="3.87511"
                           yFract="0.79004712"
                           z3="8.55769"
                           zFract="0.34539754"/>
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                           id="a17"
                           x3="3.78461"
                           xFract="0.44591735"
                           y3="2.19716"
                           yFract="0.44795113"
                           z3="9.59527"
                           zFract="0.40035162"/>
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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"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="1 16" elementType="O Pt"/>
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                     <scalar units="unit:dalton">3137.2474</scalar>
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               <molecule id="calculation.position.10">
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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"
                           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"
                           id="a5"
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                           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"/>
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                           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"/>
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                           x3="1.16878"
                           xFract="0.13752601"
                           y3="0.68035"
                           yFract="0.13870795"
                           z3="5.95441"
                           zFract="0.25259707"/>
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                           id="a10"
                           x3="2.58881"
                           xFract="0.13957289"
                           y3="3.13208"
                           yFract="0.63856014"
                           z3="6.01826"
                           zFract="0.24785889"/>
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                           id="a11"
                           x3="4.00267"
                           xFract="0.63764587"
                           y3="0.68885"
                           yFract="0.14044091"
                           z3="6.01798"
                           zFract="0.2478475"/>
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                           id="a12"
                           x3="5.40491"
                           xFract="0.6374232"
                           y3="3.13196"
                           yFract="0.63853567"
                           z3="6.18978"
                           zFract="0.2478236"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38486"
                           xFract="0.28095415"
                           y3="1.38492"
                           yFract="0.2823538"
                           z3="8.34659"
                           zFract="0.35144945"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85028"
                           xFract="0.28084717"
                           y3="3.93687"
                           yFract="0.80263858"
                           z3="8.52399"
                           zFract="0.35133407"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.3271"
                           xFract="0.80110689"
                           y3="1.38477"
                           yFract="0.28232322"
                           z3="8.52495"
                           zFract="0.35137629"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68639"
                           xFract="0.78850198"
                           y3="3.87504"
                           yFract="0.79003284"
                           z3="8.55769"
                           zFract="0.34539823"/>
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                           id="a17"
                           x3="3.78468"
                           xFract="0.44592973"
                           y3="2.19716"
                           yFract="0.44795113"
                           z3="9.59491"
                           zFract="0.40033592"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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="0.33797766"
                           z3="1.39371"
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                           zFract="0.04999983"/>
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                           yFract="0.48797633"
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                           yFract="0.98797735"
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                           z3="6.01896"
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                           y3="3.13138"
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                           z3="6.19057"
                           zFract="0.24786"/>
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                           xFract="0.28079437"
                           y3="1.3843"
                           yFract="0.2822274"
                           z3="8.34526"
                           zFract="0.35139638"/>
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                           id="a14"
                           x3="3.84999"
                           xFract="0.28077153"
                           y3="3.93711"
                           yFract="0.80268751"
                           z3="8.52339"
                           zFract="0.3513086"/>
                     <atom elementType="Pt"
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                           x3="5.32728"
                           xFract="0.80116613"
                           y3="1.3845"
                           yFract="0.28226818"
                           z3="8.52427"
                           zFract="0.35134691"/>
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                           id="a16"
                           x3="6.68589"
                           xFract="0.78842983"
                           y3="3.87488"
                           yFract="0.79000022"
                           z3="8.55769"
                           zFract="0.34539979"/>
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                           x3="3.78485"
                           xFract="0.44596181"
                           y3="2.19714"
                           yFract="0.44794706"
                           z3="9.59407"
                           zFract="0.40029928"/>
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                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
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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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                           xFract="0.137583"
                           y3="0.68005"
                           yFract="0.13864678"
                           z3="5.95263"
                           zFract="0.25252039"/>
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                           id="a10"
                           x3="2.58919"
                           xFract="0.13967257"
                           y3="3.13176"
                           yFract="0.6384949"
                           z3="6.0187"
                           zFract="0.24787734"/>
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                           x3="4.00267"
                           xFract="0.63760118"
                           y3="0.68929"
                           yFract="0.14053061"
                           z3="6.01869"
                           zFract="0.24787744"/>
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                           x3="5.40451"
                           xFract="0.63739514"
                           y3="3.13154"
                           yFract="0.63845004"
                           z3="6.19035"
                           zFract="0.24784988"/>
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                           id="a13"
                           x3="2.38395"
                           xFract="0.28083897"
                           y3="1.38447"
                           yFract="0.28226206"
                           z3="8.34563"
                           zFract="0.35141115"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.85007"
                           xFract="0.28079278"
                           y3="3.93704"
                           yFract="0.80267324"
                           z3="8.52356"
                           zFract="0.35131583"/>
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                           id="a15"
                           x3="5.32723"
                           xFract="0.80115018"
                           y3="1.38457"
                           yFract="0.28228245"
                           z3="8.52446"
                           zFract="0.35135513"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68603"
                           xFract="0.78844951"
                           y3="3.87493"
                           yFract="0.79001042"
                           z3="8.55769"
                           zFract="0.34539934"/>
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                           id="a17"
                           x3="3.7848"
                           xFract="0.44595297"
                           y3="2.19714"
                           yFract="0.44794706"
                           z3="9.5943"
                           zFract="0.40030933"/>
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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"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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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                     <scalar units="unit:dalton">3137.2474</scalar>
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               <molecule id="calculation.position.13">
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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"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           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"/>
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                           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="1.16884"
                           xFract="0.1375874"
                           y3="0.67985"
                           yFract="0.13860601"
                           z3="5.95186"
                           zFract="0.25248774"/>
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                           id="a10"
                           x3="2.58922"
                           xFract="0.13966873"
                           y3="3.13185"
                           yFract="0.63851324"
                           z3="6.01843"
                           zFract="0.24786548"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00256"
                           xFract="0.63760814"
                           y3="0.68903"
                           yFract="0.1404776"
                           z3="6.0188"
                           zFract="0.24788287"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4047"
                           xFract="0.63743381"
                           y3="3.13149"
                           yFract="0.63843985"
                           z3="6.19033"
                           zFract="0.24784859"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38382"
                           xFract="0.28079974"
                           y3="1.38463"
                           yFract="0.28229468"
                           z3="8.34506"
                           zFract="0.35138668"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8497"
                           xFract="0.28078221"
                           y3="3.9365"
                           yFract="0.80256315"
                           z3="8.52329"
                           zFract="0.35130599"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32686"
                           xFract="0.80109696"
                           y3="1.38445"
                           yFract="0.28225798"
                           z3="8.52397"
                           zFract="0.35133516"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68589"
                           xFract="0.78843187"
                           y3="3.87486"
                           yFract="0.78999615"
                           z3="8.55764"
                           zFract="0.34539766"/>
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                           id="a17"
                           x3="3.78433"
                           xFract="0.44586684"
                           y3="2.19717"
                           yFract="0.44795317"
                           z3="9.59392"
                           zFract="0.40029414"/>
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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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                           yFract="0.33797766"
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                           yFract="0.63842354"
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                     <atom elementType="Pt"
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                           xFract="0.2807428"
                           y3="1.38486"
                           yFract="0.28234157"
                           z3="8.34419"
                           zFract="0.35134932"/>
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                           id="a14"
                           x3="3.84914"
                           xFract="0.2807675"
                           y3="3.93567"
                           yFract="0.80239393"
                           z3="8.52288"
                           zFract="0.35129105"/>
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                           x3="5.32631"
                           xFract="0.80101902"
                           y3="1.38426"
                           yFract="0.28221925"
                           z3="8.52322"
                           zFract="0.35130457"/>
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                           x3="6.68569"
                           xFract="0.78840768"
                           y3="3.87475"
                           yFract="0.78997372"
                           z3="8.55755"
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                           yFract="0.44796133"
                           z3="9.59335"
                           zFract="0.40027138"/>
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                     <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"/>
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                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <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="1.1686"
                           xFract="0.13758966"
                           y3="0.67941"
                           yFract="0.1385163"
                           z3="5.95046"
                           zFract="0.25242868"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58924"
                           xFract="0.13966313"
                           y3="3.13194"
                           yFract="0.63853159"
                           z3="6.01791"
                           zFract="0.24784287"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00237"
                           xFract="0.63762432"
                           y3="0.68854"
                           yFract="0.1403777"
                           z3="6.01885"
                           zFract="0.24788628"/>
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                           id="a12"
                           x3="5.4051"
                           xFract="0.63751772"
                           y3="3.13136"
                           yFract="0.63841334"
                           z3="6.19024"
                           zFract="0.24784385"/>
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                           id="a13"
                           x3="2.3835"
                           xFract="0.28072185"
                           y3="1.38484"
                           yFract="0.28233749"
                           z3="8.34372"
                           zFract="0.35132943"/>
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                           id="a14"
                           x3="3.84896"
                           xFract="0.28073873"
                           y3="3.93564"
                           yFract="0.80238781"
                           z3="8.52262"
                           zFract="0.35128037"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32614"
                           xFract="0.80100217"
                           y3="1.38413"
                           yFract="0.28219274"
                           z3="8.52288"
                           zFract="0.35129055"/>
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                           id="a16"
                           x3="6.68555"
                           xFract="0.78839004"
                           y3="3.87468"
                           yFract="0.78995945"
                           z3="8.55752"
                           zFract="0.34539366"/>
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                           id="a17"
                           x3="3.78322"
                           xFract="0.44567366"
                           y3="2.19714"
                           yFract="0.44794706"
                           z3="9.59313"
                           zFract="0.40026306"/>
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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"/>
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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="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <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"/>
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                     <scalar units="unit:dalton">3137.2474</scalar>
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               <molecule id="calculation.position.16">
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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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                           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"/>
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                           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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                           id="a9"
                           x3="1.16828"
                           xFract="0.13757371"
                           y3="0.67901"
                           yFract="0.13843475"
                           z3="5.94976"
                           zFract="0.25239996"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58918"
                           xFract="0.13966471"
                           y3="3.13182"
                           yFract="0.63850713"
                           z3="6.01759"
                           zFract="0.24782942"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00225"
                           xFract="0.63763357"
                           y3="0.68824"
                           yFract="0.14031654"
                           z3="6.01855"
                           zFract="0.24787412"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40546"
                           xFract="0.6375966"
                           y3="3.13121"
                           yFract="0.63838276"
                           z3="6.19005"
                           zFract="0.24783494"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38308"
                           xFract="0.28065369"
                           y3="1.38478"
                           yFract="0.28232526"
                           z3="8.34233"
                           zFract="0.3512707"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84841"
                           xFract="0.28065064"
                           y3="3.93555"
                           yFract="0.80236946"
                           z3="8.52187"
                           zFract="0.35124962"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32562"
                           xFract="0.80094884"
                           y3="1.38375"
                           yFract="0.28211527"
                           z3="8.52186"
                           zFract="0.35124853"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68516"
                           xFract="0.78834344"
                           y3="3.87446"
                           yFract="0.7899146"
                           z3="8.55745"
                           zFract="0.34539201"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.7820"
                           xFract="0.44548134"
                           y3="2.19691"
                           yFract="0.44790017"
                           z3="9.59248"
                           zFract="0.4002386"/>
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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"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" 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="0.33797766"
                           z3="1.39371"
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                           yFract="0.83797868"
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                           zFract="0.04999982"/>
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                           yFract="0.98797735"
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                           yFract="0.14019421"
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                           yFract="0.2823008"
                           z3="8.33956"
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                           xFract="0.28047269"
                           y3="3.93537"
                           yFract="0.80233276"
                           z3="8.52037"
                           zFract="0.35118815"/>
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                           x3="5.32459"
                           xFract="0.80084292"
                           y3="1.3830"
                           yFract="0.28196236"
                           z3="8.51983"
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                           yFract="0.78982693"
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                           yFract="0.44780842"
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                     <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.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16747"
                           xFract="0.13753207"
                           y3="0.67801"
                           yFract="0.13823087"
                           z3="5.94818"
                           zFract="0.2523355"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58904"
                           xFract="0.13968159"
                           y3="3.13141"
                           yFract="0.63842354"
                           z3="6.01678"
                           zFract="0.24779549"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00196"
                           xFract="0.63764527"
                           y3="0.68762"
                           yFract="0.14019014"
                           z3="6.01763"
                           zFract="0.24783617"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40622"
                           xFract="0.63778072"
                           y3="3.13072"
                           yFract="0.63828286"
                           z3="6.18952"
                           zFract="0.24781083"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3819"
                           xFract="0.28047962"
                           y3="1.38444"
                           yFract="0.28225594"
                           z3="8.33863"
                           zFract="0.35111481"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84711"
                           xFract="0.28043199"
                           y3="3.93544"
                           yFract="0.80234704"
                           z3="8.52003"
                           zFract="0.35117389"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32413"
                           xFract="0.80075855"
                           y3="1.38303"
                           yFract="0.28196848"
                           z3="8.51947"
                           zFract="0.35115052"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68397"
                           xFract="0.78820009"
                           y3="3.8738"
                           yFract="0.78978004"
                           z3="8.55722"
                           zFract="0.34538624"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77908"
                           xFract="0.44504841"
                           y3="2.19609"
                           yFract="0.44773299"
                           z3="9.59051"
                           zFract="0.40016262"/>
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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.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="1.16697"
                           xFract="0.13749954"
                           y3="0.67746"
                           yFract="0.13811874"
                           z3="5.94765"
                           zFract="0.25231481"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58897"
                           xFract="0.13972203"
                           y3="3.13089"
                           yFract="0.63831752"
                           z3="6.01631"
                           zFract="0.24777621"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00176"
                           xFract="0.63761804"
                           y3="0.68754"
                           yFract="0.14017383"
                           z3="6.01667"
                           zFract="0.24779543"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40627"
                           xFract="0.63784643"
                           y3="3.13016"
                           yFract="0.63816869"
                           z3="6.18907"
                           zFract="0.24779215"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38085"
                           xFract="0.28036001"
                           y3="1.38379"
                           yFract="0.28212342"
                           z3="8.33585"
                           zFract="0.35099871"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84653"
                           xFract="0.28030712"
                           y3="3.93566"
                           yFract="0.80239189"
                           z3="8.51903"
                           zFract="0.35113197"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32275"
                           xFract="0.80050444"
                           y3="1.38313"
                           yFract="0.28198886"
                           z3="8.51837"
                           zFract="0.35110658"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68277"
                           xFract="0.78805803"
                           y3="3.87311"
                           yFract="0.78963936"
                           z3="8.55692"
                           zFract="0.34537753"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77759"
                           xFract="0.44489672"
                           y3="2.19499"
                           yFract="0.44750872"
                           z3="9.58852"
                           zFract="0.40008244"/>
                  </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"/>
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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>
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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"
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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"/>
                     <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"/>
                     <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"/>
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                           id="a9"
                           x3="1.1669"
                           xFract="0.13748208"
                           y3="0.67751"
                           yFract="0.13812894"
                           z3="5.94768"
                           zFract="0.25231621"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58889"
                           xFract="0.139715"
                           y3="3.13082"
                           yFract="0.63830325"
                           z3="6.01639"
                           zFract="0.24777998"/>
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                           id="a11"
                           x3="4.00174"
                           xFract="0.63760536"
                           y3="0.68763"
                           yFract="0.14019217"
                           z3="6.01658"
                           zFract="0.24779146"/>
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                           x3="5.40588"
                           xFract="0.63777545"
                           y3="3.13018"
                           yFract="0.63817277"
                           z3="6.18905"
                           zFract="0.24779229"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3807"
                           xFract="0.28036193"
                           y3="1.38351"
                           yFract="0.28206634"
                           z3="8.33582"
                           zFract="0.35099824"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84652"
                           xFract="0.28030941"
                           y3="3.93562"
                           yFract="0.80238373"
                           z3="8.51926"
                           zFract="0.35114197"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32263"
                           xFract="0.80046291"
                           y3="1.38333"
                           yFract="0.28202964"
                           z3="8.51866"
                           zFract="0.3511191"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68254"
                           xFract="0.78803362"
                           y3="3.87295"
                           yFract="0.78960674"
                           z3="8.55669"
                           zFract="0.34536846"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77796"
                           xFract="0.445019"
                           y3="2.19443"
                           yFract="0.44739455"
                           z3="9.58795"
                           zFract="0.40005774"/>
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                     <bond atomRefs2="a1 a3" 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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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <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="1.16676"
                           xFract="0.13744718"
                           y3="0.67761"
                           yFract="0.13814932"
                           z3="5.94774"
                           zFract="0.25231902"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58873"
                           xFract="0.13970093"
                           y3="3.13068"
                           yFract="0.63827471"
                           z3="6.01655"
                           zFract="0.24778751"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00169"
                           xFract="0.63757824"
                           y3="0.68781"
                           yFract="0.14022887"
                           z3="6.01638"
                           zFract="0.2477827"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4051"
                           xFract="0.63763248"
                           y3="3.13023"
                           yFract="0.63818296"
                           z3="6.18901"
                           zFract="0.24779255"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38037"
                           xFract="0.28036147"
                           y3="1.38294"
                           yFract="0.28195013"
                           z3="8.33575"
                           zFract="0.35099697"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84648"
                           xFract="0.28030945"
                           y3="3.93555"
                           yFract="0.80236946"
                           z3="8.51973"
                           zFract="0.35116245"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32239"
                           xFract="0.80037783"
                           y3="1.38375"
                           yFract="0.28211527"
                           z3="8.51924"
                           zFract="0.35114409"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68205"
                           xFract="0.78798051"
                           y3="3.87262"
                           yFract="0.78953946"
                           z3="8.5562"
                           zFract="0.34534913"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77873"
                           xFract="0.44527293"
                           y3="2.19327"
                           yFract="0.44715805"
                           z3="9.58678"
                           zFract="0.40000704"/>
                  </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="1.16679"
                           xFract="0.13745451"
                           y3="0.67759"
                           yFract="0.13814525"
                           z3="5.94773"
                           zFract="0.25231854"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58876"
                           xFract="0.13970319"
                           y3="3.13071"
                           yFract="0.63828082"
                           z3="6.01652"
                           zFract="0.24778609"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.0017"
                           xFract="0.63758407"
                           y3="0.68777"
                           yFract="0.14022072"
                           z3="6.01642"
                           zFract="0.24778445"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40526"
                           xFract="0.63766178"
                           y3="3.13022"
                           yFract="0.63818092"
                           z3="6.18902"
                           zFract="0.24779257"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38044"
                           xFract="0.28036166"
                           y3="1.38306"
                           yFract="0.28197459"
                           z3="8.33576"
                           zFract="0.35099703"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84649"
                           xFract="0.2803102"
                           y3="3.93556"
                           yFract="0.8023715"
                           z3="8.51963"
                           zFract="0.35115809"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32244"
                           xFract="0.80039581"
                           y3="1.38366"
                           yFract="0.28209692"
                           z3="8.51912"
                           zFract="0.35113893"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68216"
                           xFract="0.78799284"
                           y3="3.87269"
                           yFract="0.78955373"
                           z3="8.55631"
                           zFract="0.34535348"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77857"
                           xFract="0.44521925"
                           y3="2.19352"
                           yFract="0.44720902"
                           z3="9.58703"
                           zFract="0.40001786"/>
                  </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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16678"
                           xFract="0.13745274"
                           y3="0.67759"
                           yFract="0.13814525"
                           z3="5.94774"
                           zFract="0.25231899"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58875"
                           xFract="0.13970243"
                           y3="3.1307"
                           yFract="0.63827879"
                           z3="6.01653"
                           zFract="0.24778656"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00169"
                           xFract="0.63758027"
                           y3="0.68779"
                           yFract="0.1402248"
                           z3="6.01641"
                           zFract="0.24778402"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4052"
                           xFract="0.63765118"
                           y3="3.13022"
                           yFract="0.63818092"
                           z3="6.18902"
                           zFract="0.24779273"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38041"
                           xFract="0.28036042"
                           y3="1.38302"
                           yFract="0.28196644"
                           z3="8.33576"
                           zFract="0.35099717"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84649"
                           xFract="0.2803102"
                           y3="3.93556"
                           yFract="0.8023715"
                           z3="8.51967"
                           zFract="0.35115982"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32242"
                           xFract="0.80038923"
                           y3="1.38369"
                           yFract="0.28210304"
                           z3="8.51917"
                           zFract="0.35114109"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68212"
                           xFract="0.7879878"
                           y3="3.87267"
                           yFract="0.78954966"
                           z3="8.55627"
                           zFract="0.34535189"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77863"
                           xFract="0.445239"
                           y3="2.19343"
                           yFract="0.44719067"
                           z3="9.58694"
                           zFract="0.40001396"/>
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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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16664"
                           xFract="0.13740667"
                           y3="0.6778"
                           yFract="0.13818806"
                           z3="5.94779"
                           zFract="0.2523212"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58851"
                           xFract="0.13966407"
                           y3="3.13066"
                           yFract="0.63827063"
                           z3="6.01674"
                           zFract="0.24779631"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00165"
                           xFract="0.63757015"
                           y3="0.68782"
                           yFract="0.14023091"
                           z3="6.0164"
                           zFract="0.24778365"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40464"
                           xFract="0.63755015"
                           y3="3.13024"
                           yFract="0.638185"
                           z3="6.18885"
                           zFract="0.24778685"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38014"
                           xFract="0.28036753"
                           y3="1.38248"
                           yFract="0.28185634"
                           z3="8.33579"
                           zFract="0.3510"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84631"
                           xFract="0.28027838"
                           y3="3.93556"
                           yFract="0.8023715"
                           z3="8.5200"
                           zFract="0.35117452"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32291"
                           xFract="0.80048702"
                           y3="1.38358"
                           yFract="0.28208061"
                           z3="8.51934"
                           zFract="0.35114729"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68191"
                           xFract="0.78797505"
                           y3="3.87243"
                           yFract="0.78950072"
                           z3="8.55584"
                           zFract="0.34533427"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.7784"
                           xFract="0.44526435"
                           y3="2.19278"
                           yFract="0.44705815"
                           z3="9.58684"
                           zFract="0.40001124"/>
                  </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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16624"
                           xFract="0.13727502"
                           y3="0.6784"
                           yFract="0.13831039"
                           z3="5.94796"
                           zFract="0.25232867"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58779"
                           xFract="0.13954796"
                           y3="3.13055"
                           yFract="0.6382482"
                           z3="6.01739"
                           zFract="0.2478264"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00153"
                           xFract="0.6375398"
                           y3="0.68791"
                           yFract="0.14024926"
                           z3="6.01636"
                           zFract="0.2477821"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40296"
                           xFract="0.63724807"
                           y3="3.13029"
                           yFract="0.6381952"
                           z3="6.18836"
                           zFract="0.24777008"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.37934"
                           xFract="0.28038859"
                           y3="1.38088"
                           yFract="0.28153014"
                           z3="8.33588"
                           zFract="0.35100843"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84576"
                           xFract="0.2801781"
                           y3="3.93559"
                           yFract="0.80237762"
                           z3="8.52099"
                           zFract="0.35121861"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32436"
                           xFract="0.80077687"
                           y3="1.38325"
                           yFract="0.28201333"
                           z3="8.51986"
                           zFract="0.35116639"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68129"
                           xFract="0.78793654"
                           y3="3.87173"
                           yFract="0.78935801"
                           z3="8.55456"
                           zFract="0.34528179"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77771"
                           xFract="0.44533838"
                           y3="2.19085"
                           yFract="0.44666467"
                           z3="9.58656"
                           zFract="0.40000394"/>
                  </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="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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16635"
                           xFract="0.13731072"
                           y3="0.67824"
                           yFract="0.13827777"
                           z3="5.94791"
                           zFract="0.25232647"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58798"
                           xFract="0.1395785"
                           y3="3.13058"
                           yFract="0.63825432"
                           z3="6.01722"
                           zFract="0.24781853"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00156"
                           xFract="0.63754815"
                           y3="0.68788"
                           yFract="0.14024314"
                           z3="6.01637"
                           zFract="0.2477825"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40341"
                           xFract="0.63732864"
                           y3="3.13028"
                           yFract="0.63819316"
                           z3="6.18849"
                           zFract="0.24777451"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.37955"
                           xFract="0.28038307"
                           y3="1.3813"
                           yFract="0.28161577"
                           z3="8.33585"
                           zFract="0.35100594"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8459"
                           xFract="0.28020387"
                           y3="3.93558"
                           yFract="0.80237558"
                           z3="8.52073"
                           zFract="0.35120705"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32398"
                           xFract="0.80070055"
                           y3="1.38334"
                           yFract="0.28203168"
                           z3="8.51972"
                           zFract="0.35116122"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68146"
                           xFract="0.78794729"
                           y3="3.87192"
                           yFract="0.78939675"
                           z3="8.5549"
                           zFract="0.34529571"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77789"
                           xFract="0.4453184"
                           y3="2.19136"
                           yFract="0.44676865"
                           z3="9.58664"
                           zFract="0.40000614"/>
                  </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="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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16614"
                           xFract="0.13725226"
                           y3="0.67845"
                           yFract="0.13832058"
                           z3="5.94776"
                           zFract="0.25232023"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58774"
                           xFract="0.13953404"
                           y3="3.1306"
                           yFract="0.6382584"
                           z3="6.01726"
                           zFract="0.24782085"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00143"
                           xFract="0.63752822"
                           y3="0.68785"
                           yFract="0.14023703"
                           z3="6.01644"
                           zFract="0.24778591"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40304"
                           xFract="0.63725714"
                           y3="3.13034"
                           yFract="0.63820539"
                           z3="6.18853"
                           zFract="0.24777712"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.37962"
                           xFract="0.28042794"
                           y3="1.38098"
                           yFract="0.28155053"
                           z3="8.33602"
                           zFract="0.35101358"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84546"
                           xFract="0.28018499"
                           y3="3.9350"
                           yFract="0.80225733"
                           z3="8.52132"
                           zFract="0.35123453"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32424"
                           xFract="0.80078612"
                           y3="1.38295"
                           yFract="0.28195217"
                           z3="8.51984"
                           zFract="0.3511663"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68133"
                           xFract="0.78794869"
                           y3="3.87168"
                           yFract="0.78934782"
                           z3="8.55451"
                           zFract="0.3452796"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77699"
                           xFract="0.44521312"
                           y3="2.19083"
                           yFract="0.44666059"
                           z3="9.58649"
                           zFract="0.40000285"/>
                  </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="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.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16611"
                           xFract="0.13724493"
                           y3="0.67847"
                           yFract="0.13832466"
                           z3="5.94774"
                           zFract="0.25231942"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58771"
                           xFract="0.13952873"
                           y3="3.1306"
                           yFract="0.6382584"
                           z3="6.01727"
                           zFract="0.24782137"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00142"
                           xFract="0.63752746"
                           y3="0.68784"
                           yFract="0.14023499"
                           z3="6.01645"
                           zFract="0.24778638"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40299"
                           xFract="0.63724728"
                           y3="3.13035"
                           yFract="0.63820743"
                           z3="6.18854"
                           zFract="0.24777767"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.37963"
                           xFract="0.28043275"
                           y3="1.38095"
                           yFract="0.28154441"
                           z3="8.33604"
                           zFract="0.35101446"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84542"
                           xFract="0.28018502"
                           y3="3.93493"
                           yFract="0.80224306"
                           z3="8.52138"
                           zFract="0.35123733"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32427"
                           xFract="0.8007965"
                           y3="1.3829"
                           yFract="0.28194197"
                           z3="8.51985"
                           zFract="0.35116673"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68132"
                           xFract="0.78794895"
                           y3="3.87166"
                           yFract="0.78934374"
                           z3="8.55447"
                           zFract="0.34527794"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77688"
                           xFract="0.44519977"
                           y3="2.19077"
                           yFract="0.44664836"
                           z3="9.58647"
                           zFract="0.40000237"/>
                  </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="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.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16587"
                           xFract="0.13719235"
                           y3="0.67857"
                           yFract="0.13834505"
                           z3="5.94754"
                           zFract="0.25231128"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58755"
                           xFract="0.13949233"
                           y3="3.13068"
                           yFract="0.63827471"
                           z3="6.01708"
                           zFract="0.24781347"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00121"
                           xFract="0.63749034"
                           y3="0.68784"
                           yFract="0.14023499"
                           z3="6.0166"
                           zFract="0.2477934"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40282"
                           xFract="0.63720606"
                           y3="3.13046"
                           yFract="0.63822986"
                           z3="6.18878"
                           zFract="0.24778829"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.37973"
                           xFract="0.2804677"
                           y3="1.38078"
                           yFract="0.28150975"
                           z3="8.33612"
                           zFract="0.3510179"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84491"
                           xFract="0.280169"
                           y3="3.9342"
                           yFract="0.80209423"
                           z3="8.52189"
                           zFract="0.35126178"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32395"
                           xFract="0.80077954"
                           y3="1.38251"
                           yFract="0.28186246"
                           z3="8.51989"
                           zFract="0.3511699"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68122"
                           xFract="0.78794955"
                           y3="3.87148"
                           yFract="0.78930704"
                           z3="8.55439"
                           zFract="0.34527503"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.7768"
                           xFract="0.44527094"
                           y3="2.18993"
                           yFract="0.4464771"
                           z3="9.58638"
                           zFract="0.39999999"/>
                  </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.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16581"
                           xFract="0.13717971"
                           y3="0.67859"
                           yFract="0.13834912"
                           z3="5.94749"
                           zFract="0.25230925"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58752"
                           xFract="0.13948499"
                           y3="3.1307"
                           yFract="0.63827879"
                           z3="6.01704"
                           zFract="0.2478118"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00116"
                           xFract="0.6374815"
                           y3="0.68784"
                           yFract="0.14023499"
                           z3="6.01664"
                           zFract="0.24779526"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40277"
                           xFract="0.63719417"
                           y3="3.13049"
                           yFract="0.63823597"
                           z3="6.18884"
                           zFract="0.24779097"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.37975"
                           xFract="0.28047529"
                           y3="1.38074"
                           yFract="0.2815016"
                           z3="8.33614"
                           zFract="0.35101878"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84478"
                           xFract="0.2801643"
                           y3="3.93402"
                           yFract="0.80205753"
                           z3="8.52201"
                           zFract="0.35126757"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32387"
                           xFract="0.80077555"
                           y3="1.38241"
                           yFract="0.28184207"
                           z3="8.5199"
                           zFract="0.35117069"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68119"
                           xFract="0.78794831"
                           y3="3.87144"
                           yFract="0.78929889"
                           z3="8.55437"
                           zFract="0.3452743"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77678"
                           xFract="0.44528873"
                           y3="2.18972"
                           yFract="0.44643429"
                           z3="9.58636"
                           zFract="0.3999995"/>
                  </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.31">
                  <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="1.16569"
                           xFract="0.13715443"
                           y3="0.67863"
                           yFract="0.13835728"
                           z3="5.94739"
                           zFract="0.25230519"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58744"
                           xFract="0.13946679"
                           y3="3.13074"
                           yFract="0.63828694"
                           z3="6.01694"
                           zFract="0.24780764"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00105"
                           xFract="0.63746307"
                           y3="0.68783"
                           yFract="0.14023295"
                           z3="6.01672"
                           zFract="0.24779901"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40269"
                           xFract="0.63717394"
                           y3="3.13055"
                           yFract="0.6382482"
                           z3="6.18896"
                           zFract="0.24779626"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3798"
                           xFract="0.28049124"
                           y3="1.38067"
                           yFract="0.28148733"
                           z3="8.33618"
                           zFract="0.35102048"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84453"
                           xFract="0.28015666"
                           y3="3.93366"
                           yFract="0.80198413"
                           z3="8.52226"
                           zFract="0.35127956"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.32371"
                           xFract="0.80076758"
                           y3="1.38221"
                           yFract="0.2818013"
                           z3="8.51993"
                           zFract="0.35117271"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68114"
                           xFract="0.7879476"
                           y3="3.87136"
                           yFract="0.78928258"
                           z3="8.55433"
                           zFract="0.34527283"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77674"
                           xFract="0.44532431"
                           y3="2.1893"
                           yFract="0.44634866"
                           z3="9.58631"
                           zFract="0.39999809"/>
                  </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.32">
                  <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>
                     <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="1.16546"
                           xFract="0.13711885"
                           y3="0.67858"
                           yFract="0.13834708"
                           z3="5.94744"
                           zFract="0.25230803"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58738"
                           xFract="0.13945415"
                           y3="3.13076"
                           yFract="0.63829102"
                           z3="6.01678"
                           zFract="0.24780087"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.00081"
                           xFract="0.63741658"
                           y3="0.68787"
                           yFract="0.14024111"
                           z3="6.01679"
                           zFract="0.2478026"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.40269"
                           xFract="0.6371516"
                           y3="3.13077"
                           yFract="0.63829306"
                           z3="6.18916"
                           zFract="0.24780455"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.37929"
                           xFract="0.28044881"
                           y3="1.3802"
                           yFract="0.2813915"
                           z3="8.33596"
                           zFract="0.35101305"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.84411"
                           xFract="0.28013726"
                           y3="3.93312"
                           yFract="0.80187404"
                           z3="8.52241"
                           zFract="0.35128796"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.3235"
                           xFract="0.80079444"
                           y3="1.38158"
                           yFract="0.28167285"
                           z3="8.5199"
                           zFract="0.35117293"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.68093"
                           xFract="0.78794602"
                           y3="3.87101"
                           yFract="0.78921122"
                           z3="8.55455"
                           zFract="0.34528341"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.77682"
                           xFract="0.44538314"
                           y3="2.18886"
                           yFract="0.44625895"
                           z3="9.58623"
                           zFract="0.3999951"/>
                  </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">-69.13164275</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-69.11373138</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-69.12567229</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.5349</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2025048E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86416"
                        xFract="0.33797839"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.39371"
                        zFract="0.04999987"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27303"
                        xFract="0.33797824"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.5668"
                        zFract="0.04999982"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69249"
                        xFract="0.83797857"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.5668"
                        zFract="0.04999983"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10136"
                        xFract="0.83797842"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.73989"
                        zFract="0.04999977"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13531"
                        xFract="0.48797744"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.81699"
                        zFract="0.15000021"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54418"
                        xFract="0.48797729"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="3.99008"
                        zFract="0.15000016"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96364"
                        xFract="0.98797762"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.99008"
                        zFract="0.15000017"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37251"
                        xFract="0.98797747"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="4.16317"
                        zFract="0.15000011"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.16546"
                        xFract="0.13711885"
                        y3="0.67858"
                        yFract="0.13834708"
                        z3="5.94744"
                        zFract="0.25230803"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.58738"
                        xFract="0.13945415"
                        y3="3.13076"
                        yFract="0.63829102"
                        z3="6.01678"
                        zFract="0.24780087"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="4.00081"
                        xFract="0.63741658"
                        y3="0.68787"
                        yFract="0.14024111"
                        z3="6.01679"
                        zFract="0.2478026"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.40269"
                        xFract="0.6371516"
                        y3="3.13077"
                        yFract="0.63829306"
                        z3="6.18916"
                        zFract="0.24780455"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.37929"
                        xFract="0.28044881"
                        y3="1.3802"
                        yFract="0.2813915"
                        z3="8.33596"
                        zFract="0.35101305"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.84411"
                        xFract="0.28013726"
                        y3="3.93312"
                        yFract="0.80187404"
                        z3="8.52241"
                        zFract="0.35128796"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.3235"
                        xFract="0.80079444"
                        y3="1.38158"
                        yFract="0.28167285"
                        z3="8.5199"
                        zFract="0.35117293"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.68093"
                        xFract="0.78794602"
                        y3="3.87101"
                        yFract="0.78921122"
                        z3="8.55455"
                        zFract="0.34528341"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.77682"
                        xFract="0.44538314"
                        y3="2.18886"
                        yFract="0.44625895"
                        z3="9.58623"
                        zFract="0.3999951"/>
               </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>
