<?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">2025-11-09T10:36:08.000</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="7.89657654"
                        yFract="0.99429839"
                        z3="8.29850148"
                        zFract="0.42030333"/>
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                        id="a2"
                        x3="6.27366935"
                        xFract="0.69191662"
                        y3="0.1238929"
                        yFract="0.01559999"
                        z3="8.30807815"
                        zFract="0.42078837"/>
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                        id="a3"
                        x3="7.66984315"
                        xFract="0.99334113"
                        y3="2.49339021"
                        yFract="0.31395553"
                        z3="8.39251232"
                        zFract="0.4250648"/>
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                        xFract="0.68116868"
                        y3="2.63611906"
                        yFract="0.33192725"
                        z3="8.30623405"
                        zFract="0.42069497"/>
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                        x3="-2.95802567"
                        xFract="0.00887992"
                        y3="5.26449687"
                        yFract="0.66287976"
                        z3="8.25327017"
                        zFract="0.41801245"/>
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                        id="a6"
                        x3="-0.0984872"
                        xFract="0.32232049"
                        y3="5.29023191"
                        yFract="0.66612019"
                        z3="8.19602321"
                        zFract="0.415113"/>
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                        id="a7"
                        x3="1.49301926"
                        xFract="0.21556877"
                        y3="0.83804788"
                        yFract="0.1055229"
                        z3="5.91605435"
                        zFract="0.29963691"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.52575934"
                        xFract="0.549317"
                        y3="0.88635002"
                        yFract="0.11160487"
                        z3="5.75354025"
                        zFract="0.29140588"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="7.63503275"
                        xFract="0.8851885"
                        y3="0.83581796"
                        yFract="0.10524212"
                        z3="5.78481902"
                        zFract="0.29299009"/>
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                        id="a10"
                        x3="-0.08132169"
                        xFract="0.2126354"
                        y3="3.51829357"
                        yFract="0.44300636"
                        z3="5.68776858"
                        zFract="0.28807467"/>
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                        id="a11"
                        x3="3.05354975"
                        xFract="0.55701392"
                        y3="3.55854751"
                        yFract="0.44807494"
                        z3="5.88448909"
                        zFract="0.29803819"/>
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                        id="a12"
                        x3="6.05705892"
                        xFract="0.88268512"
                        y3="3.52918583"
                        yFract="0.44437786"
                        z3="5.74233687"
                        zFract="0.29083845"/>
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                        id="a13"
                        x3="-1.5887063"
                        xFract="0.21595537"
                        y3="6.18189376"
                        yFract="0.7783939"
                        z3="5.73703203"
                        zFract="0.29056977"/>
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                        id="a14"
                        x3="1.52239034"
                        xFract="0.55487401"
                        y3="6.17660369"
                        yFract="0.7777278"
                        z3="5.84924473"
                        zFract="0.29625313"/>
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                        xFract="0.88322223"
                        y3="6.18081883"
                        yFract="0.77825855"
                        z3="5.94880602"
                        zFract="0.30129572"/>
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                        id="a16"
                        x3="3.06287566"
                        xFract="0.77512127"
                        y3="7.00674974"
                        yFract="0.88225574"
                        z3="3.26242329"
                        zFract="0.16523554"/>
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                        id="a17"
                        x3="0.00664318"
                        xFract="0.44854748"
                        y3="7.11309439"
                        yFract="0.89564614"
                        z3="3.16242527"
                        zFract="0.16017083"/>
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                        xFract="0.10718862"
                        y3="7.07484982"
                        yFract="0.89083057"
                        z3="3.23310669"
                        zFract="0.16375071"/>
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                        id="a19"
                        x3="4.54222968"
                        xFract="0.7740325"
                        y3="4.4271397"
                        yFract="0.55744383"
                        z3="3.26051799"
                        zFract="0.16513904"/>
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                        id="a20"
                        x3="1.47890774"
                        xFract="0.44078982"
                        y3="4.4398369"
                        yFract="0.5590426"
                        z3="3.22214103"
                        zFract="0.16319532"/>
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                        id="a21"
                        x3="-1.55253999"
                        xFract="0.11181752"
                        y3="4.46515586"
                        yFract="0.56223064"
                        z3="3.11669976"
                        zFract="0.15785492"/>
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                        id="a22"
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                        xFract="0.78364527"
                        y3="1.76030193"
                        yFract="0.22164863"
                        z3="3.12888699"
                        zFract="0.15847218"/>
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                        id="a23"
                        x3="3.02057004"
                        xFract="0.4435878"
                        y3="1.81404178"
                        yFract="0.22841529"
                        z3="3.19865821"
                        zFract="0.16200596"/>
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                        id="a24"
                        x3="0.00335786"
                        xFract="0.10854637"
                        y3="1.71830371"
                        yFract="0.21636042"
                        z3="3.21823091"
                        zFract="0.16299728"/>
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                        id="a25"
                        x3="3.03607625"
                        xFract="0.77506469"
                        y3="7.05226897"
                        yFract="0.8879873"
                        z3="7.05402636"
                        zFract="0.35727303"/>
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                        x3="-0.01601177"
                        xFract="0.44200148"
                        y3="7.04835911"
                        yFract="0.88749499"
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                        zFract="0.35758118"/>
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                        x3="-3.02474119"
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                        y3="7.03957772"
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                        z3="7.06955073"
                        zFract="0.35805931"/>
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                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" 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 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a57" 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">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">-513.52972273</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-513.53794897</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-513.53246481</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6584</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4146518E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <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>
               </crystal>
               <atomArray>
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                        x3="-1.37870008"
                        xFract="0.34680778"
                        y3="7.89657483"
                        yFract="0.99429816"
                        z3="8.29853099"
                        zFract="0.42030483"/>
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                        id="a2"
                        x3="6.27364698"
                        xFract="0.6919159"
                        y3="0.12392066"
                        yFract="0.01560348"
                        z3="8.30808181"
                        zFract="0.42078856"/>
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                        id="a3"
                        x3="7.66982092"
                        xFract="0.99333881"
                        y3="2.49339251"
                        yFract="0.31395582"
                        z3="8.39253306"
                        zFract="0.42506586"/>
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                        id="a4"
                        x3="4.72465733"
                        xFract="0.68116853"
                        y3="2.63614118"
                        yFract="0.33193003"
                        z3="8.30624539"
                        zFract="0.42069555"/>
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                        id="a5"
                        x3="-2.95806243"
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                        y3="5.26452313"
                        yFract="0.66288306"
                        z3="8.25331242"
                        zFract="0.4180146"/>
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                        id="a6"
                        x3="-0.09852628"
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                        y3="5.29024695"
                        yFract="0.66612208"
                        z3="8.19605206"
                        zFract="0.41511447"/>
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                        id="a7"
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                        yFract="0.10552386"
                        z3="5.91607566"
                        zFract="0.299638"/>
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                        id="a8"
                        x3="4.52573726"
                        xFract="0.54931582"
                        y3="0.88636979"
                        yFract="0.11160736"
                        z3="5.75355487"
                        zFract="0.29140663"/>
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                        id="a9"
                        x3="7.6350143"
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                        y3="0.83583554"
                        yFract="0.10524433"
                        z3="5.7848358"
                        zFract="0.29299095"/>
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                        id="a10"
                        x3="-0.08134331"
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                        y3="3.51830202"
                        yFract="0.44300742"
                        z3="5.68778397"
                        zFract="0.28807546"/>
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                        id="a11"
                        x3="3.05354225"
                        xFract="0.5570133"
                        y3="3.55855097"
                        yFract="0.44807537"
                        z3="5.88449904"
                        zFract="0.2980387"/>
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                        id="a12"
                        x3="6.05703068"
                        xFract="0.88268299"
                        y3="3.52920135"
                        yFract="0.44437981"
                        z3="5.74235987"
                        zFract="0.29083962"/>
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                        id="a13"
                        x3="-1.58873581"
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                        y3="6.18190417"
                        yFract="0.7783952"
                        z3="5.73706003"
                        zFract="0.29057119"/>
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                        id="a14"
                        x3="1.52237569"
                        xFract="0.55487281"
                        y3="6.17661011"
                        yFract="0.7777286"
                        z3="5.84925994"
                        zFract="0.29625391"/>
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                        id="a15"
                        x3="4.5310369"
                        xFract="0.8832199"
                        y3="6.18082818"
                        yFract="0.77825972"
                        z3="5.94882873"
                        zFract="0.30129688"/>
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                        id="a16"
                        x3="3.06285542"
                        xFract="0.77512025"
                        y3="7.00676883"
                        yFract="0.88225814"
                        z3="3.2624394"
                        zFract="0.16523636"/>
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                        id="a17"
                        x3="0.00662116"
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                        y3="7.11310952"
                        yFract="0.89564804"
                        z3="3.16244903"
                        zFract="0.16017204"/>
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                        x3="-3.10173364"
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                        y3="7.07482675"
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                        z3="3.23317942"
                        zFract="0.1637544"/>
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                        id="a19"
                        x3="4.54218746"
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                        y3="4.42714219"
                        yFract="0.55744414"
                        z3="3.26053252"
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                        id="a20"
                        x3="1.47889739"
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                        y3="4.4398382"
                        yFract="0.55904276"
                        z3="3.22216653"
                        zFract="0.16319661"/>
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                        id="a21"
                        x3="-1.55256092"
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                        y3="4.4651599"
                        yFract="0.56223114"
                        z3="3.11672975"
                        zFract="0.15785644"/>
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                        id="a22"
                        x3="6.1700618"
                        xFract="0.78364329"
                        y3="1.76030724"
                        yFract="0.2216493"
                        z3="3.12890801"
                        zFract="0.15847325"/>
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                        id="a23"
                        x3="3.0205389"
                        xFract="0.44358512"
                        y3="1.81405337"
                        yFract="0.22841675"
                        z3="3.19865871"
                        zFract="0.16200599"/>
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                        id="a24"
                        x3="0.00333813"
                        xFract="0.10854498"
                        y3="1.71831576"
                        yFract="0.21636193"
                        z3="3.21825157"
                        zFract="0.16299833"/>
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                        id="a25"
                        x3="3.03616059"
                        xFract="0.7750743"
                        y3="7.05227589"
                        yFract="0.88798816"
                        z3="7.05408406"
                        zFract="0.35727596"/>
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                        id="a26"
                        x3="-0.01602457"
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                        y3="7.04840854"
                        yFract="0.8875012"
                        z3="7.06015793"
                        zFract="0.35758359"/>
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                        id="a27"
                        x3="-3.02453077"
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                        y3="7.03972431"
                        yFract="0.88640773"
                        z3="7.06933595"
                        zFract="0.35804844"/>
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                        id="a28"
                        x3="4.61923429"
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                        yFract="0.55313171"
                        z3="7.06916475"
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                  <bond atomRefs2="a22 a54" order="S"/>
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                  <bond atomRefs2="a33 a56" order="S"/>
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               <formula concise="C18HO13PtTi24">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1768.0707999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
