<?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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-03T12:32:23.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077409</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="7.89924247"
                        yFract="0.99463407"
                        z3="8.30170318"
                        zFract="0.42046549"/>
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                        id="a2"
                        x3="6.30291925"
                        xFract="0.69592789"
                        y3="0.13694447"
                        yFract="0.01724338"
                        z3="8.31905684"
                        zFract="0.42134442"/>
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                        xFract="0.99483128"
                        y3="2.51932943"
                        yFract="0.31722167"
                        z3="8.41332099"
                        zFract="0.42611872"/>
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                        y3="2.61875093"
                        yFract="0.32974034"
                        z3="8.31500793"
                        zFract="0.42113935"/>
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                        xFract="0.01190256"
                        y3="5.26502651"
                        yFract="0.66294645"
                        z3="8.25408007"
                        zFract="0.41805347"/>
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                        id="a6"
                        x3="-0.09878671"
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                        y3="5.29595195"
                        yFract="0.66684043"
                        z3="8.19619991"
                        zFract="0.41512195"/>
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                        id="a7"
                        x3="1.50190365"
                        xFract="0.21586326"
                        y3="0.82733725"
                        yFract="0.10417427"
                        z3="5.92896065"
                        zFract="0.30029059"/>
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                        id="a8"
                        x3="4.53380505"
                        xFract="0.54884632"
                        y3="0.8649383"
                        yFract="0.10890881"
                        z3="5.7734332"
                        zFract="0.29241342"/>
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                        id="a9"
                        x3="7.66934249"
                        xFract="0.88962279"
                        y3="0.84682474"
                        yFract="0.10662804"
                        z3="5.8277152"
                        zFract="0.2951627"/>
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                        xFract="0.21547822"
                        y3="3.52934649"
                        yFract="0.44439809"
                        z3="5.74336258"
                        zFract="0.2908904"/>
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                        id="a11"
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                        xFract="0.55682297"
                        y3="3.51053437"
                        yFract="0.44202936"
                        z3="5.88997281"
                        zFract="0.29831593"/>
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                        x3="6.06230553"
                        xFract="0.88272972"
                        y3="3.52080685"
                        yFract="0.44332282"
                        z3="5.76919513"
                        zFract="0.29219877"/>
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                        x3="-1.58856682"
                        xFract="0.21568352"
                        y3="6.17733418"
                        yFract="0.77781978"
                        z3="5.74862319"
                        zFract="0.29115684"/>
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                        xFract="0.55861338"
                        y3="6.21519373"
                        yFract="0.78258687"
                        z3="5.83812506"
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                        y3="6.15436633"
                        yFract="0.77492778"
                        z3="5.9603486"
                        zFract="0.30188033"/>
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                        xFract="0.77596003"
                        y3="7.02806624"
                        yFract="0.88493981"
                        z3="3.26214451"
                        zFract="0.16522142"/>
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                        xFract="0.45027843"
                        y3="7.1110519"
                        yFract="0.89538896"
                        z3="3.1470466"
                        zFract="0.15939193"/>
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                        x3="-3.11141389"
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                        y3="7.07379736"
                        yFract="0.89069805"
                        z3="3.26082323"
                        zFract="0.1651545"/>
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                        id="a19"
                        x3="4.5207192"
                        xFract="0.77242938"
                        y3="4.43893343"
                        yFract="0.55892884"
                        z3="3.27871611"
                        zFract="0.16606074"/>
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                        xFract="0.43914711"
                        y3="4.42443065"
                        yFract="0.55710272"
                        z3="3.26257019"
                        zFract="0.16524298"/>
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                        x3="-1.55136819"
                        xFract="0.112061"
                        y3="4.46699361"
                        yFract="0.56246204"
                        z3="3.12776375"
                        zFract="0.15841529"/>
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                        xFract="0.78188203"
                        y3="1.77488778"
                        yFract="0.22348521"
                        z3="3.18930564"
                        zFract="0.16153227"/>
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                        id="a23"
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                        xFract="0.44377027"
                        y3="1.80705199"
                        yFract="0.22753517"
                        z3="3.24671372"
                        zFract="0.16443988"/>
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                        id="a24"
                        x3="0.01837698"
                        xFract="0.10985414"
                        y3="1.71306209"
                        yFract="0.21570042"
                        z3="3.24541476"
                        zFract="0.16437409"/>
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                        id="a25"
                        x3="3.03482453"
                        xFract="0.77492182"
                        y3="7.05216771"
                        yFract="0.88797455"
                        z3="7.05659388"
                        zFract="0.35740307"/>
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                        y3="7.0469295"
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                        z3="7.06351457"
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                        z3="7.07151527"
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                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18HO13PtTi24">
                  <atomArray count="18 1 13 1 24" elementType="C H O Pt Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1768.0707999999993</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:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">401.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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="5">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Pt 04Feb2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Pt H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 195.080 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">24 18 13 1 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-512.95401325</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-512.96242923</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-512.95681858</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5358</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9088198E-05</array>
                  </module>
               </property>
            </propertyList>
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               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        y3="7.89921673"
                        yFract="0.99463082"
                        z3="8.30179786"
                        zFract="0.42047029"/>
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                        id="a2"
                        x3="6.30295854"
                        xFract="0.69592964"
                        y3="0.13690472"
                        yFract="0.01723837"
                        z3="8.31908821"
                        zFract="0.42134602"/>
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                        x3="7.66860979"
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                        y3="2.5193058"
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                        zFract="0.42612414"/>
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                        y3="2.61873024"
                        yFract="0.32973773"
                        z3="8.31506361"
                        zFract="0.42114218"/>
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                        x3="-2.93055421"
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                        yFract="0.66294585"
                        z3="8.25417219"
                        zFract="0.41805814"/>
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                        id="a6"
                        x3="-0.09870447"
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                        y3="5.29594812"
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                        z3="8.19625693"
                        zFract="0.41512485"/>
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                        id="a7"
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                        y3="0.82733099"
                        yFract="0.10417348"
                        z3="5.92911355"
                        zFract="0.30029834"/>
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                        id="a8"
                        x3="4.53387908"
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                        y3="0.86500434"
                        yFract="0.10891713"
                        z3="5.77352201"
                        zFract="0.29241792"/>
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                        id="a9"
                        x3="7.66941794"
                        xFract="0.88963271"
                        y3="0.84685226"
                        yFract="0.1066315"
                        z3="5.82778592"
                        zFract="0.29516629"/>
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                        id="a10"
                        x3="-0.06161612"
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                        y3="3.5293668"
                        yFract="0.44440064"
                        z3="5.74342717"
                        zFract="0.29089368"/>
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                        id="a11"
                        x3="3.07960484"
                        xFract="0.55683264"
                        y3="3.51053969"
                        yFract="0.44203002"
                        z3="5.8900142"
                        zFract="0.29831803"/>
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                        id="a12"
                        x3="6.06238935"
                        xFract="0.88274299"
                        y3="3.52087297"
                        yFract="0.44333114"
                        z3="5.7693265"
                        zFract="0.29220543"/>
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                        id="a13"
                        x3="-1.5885247"
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                        y3="6.17732601"
                        yFract="0.77781874"
                        z3="5.74871499"
                        zFract="0.2911615"/>
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                        id="a14"
                        x3="1.53452646"
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                        y3="6.21517317"
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                        z3="5.83810695"
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                        z3="3.1278279"
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                        y3="1.8070799"
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                        z3="3.24674361"
                        zFract="0.1644414"/>
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                        x3="0.01840451"
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                        y3="1.71302645"
                        yFract="0.21569593"
                        z3="3.24547429"
                        zFract="0.16437711"/>
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                        id="a25"
                        x3="3.0348368"
                        xFract="0.774924"
                        y3="7.05218142"
                        yFract="0.88797627"
                        z3="7.05662484"
                        zFract="0.35740465"/>
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                        id="a26"
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                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18HO13PtTi24">
                  <atomArray count="18 1 13 1 24" elementType="C H O Pt Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1768.0707999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
