<?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">2025-10-31T18:04:21.000</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="7.93317914"
                        yFract="0.99890721"
                        z3="8.26693327"
                        zFract="0.41870446"/>
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                        x3="-1.40082199"
                        xFract="0.34578434"
                        y3="7.91863505"
                        yFract="0.99707589"
                        z3="8.30069229"
                        zFract="0.42041429"/>
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                        x3="6.17169683"
                        xFract="0.67442086"
                        y3="0.02261682"
                        yFract="0.0028478"
                        z3="8.46544259"
                        zFract="0.42875858"/>
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                        y3="2.61375471"
                        yFract="0.32911124"
                        z3="8.31573688"
                        zFract="0.42117627"/>
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                        xFract="0.67810217"
                        y3="2.61649187"
                        yFract="0.32945589"
                        z3="8.29878836"
                        zFract="0.42031786"/>
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                        x3="-3.0256873"
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                        y3="5.31390365"
                        yFract="0.66910082"
                        z3="8.37309856"
                        zFract="0.42408153"/>
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                        x3="0.05996417"
                        xFract="0.34618479"
                        y3="5.39483983"
                        yFract="0.67929191"
                        z3="8.36153721"
                        zFract="0.42349597"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.06517387"
                        xFract="0.6729035"
                        y3="5.37917111"
                        yFract="0.67731898"
                        z3="8.35455749"
                        zFract="0.42314246"/>
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                        id="a9"
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                        xFract="0.2176334"
                        y3="0.85419955"
                        yFract="0.10755664"
                        z3="5.82969079"
                        zFract="0.29526276"/>
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                        x3="4.53249752"
                        xFract="0.54936905"
                        y3="0.87550589"
                        yFract="0.11023943"
                        z3="5.76861545"
                        zFract="0.29216941"/>
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                        id="a11"
                        x3="7.61259834"
                        xFract="0.88473906"
                        y3="0.86753671"
                        yFract="0.10923599"
                        z3="5.7941554"
                        zFract="0.29346296"/>
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                        x3="-0.03883478"
                        xFract="0.21693914"
                        y3="3.51306346"
                        yFract="0.44234781"
                        z3="5.84135441"
                        zFract="0.2958535"/>
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                        x3="3.02233774"
                        xFract="0.55068979"
                        y3="3.51215761"
                        yFract="0.44223375"
                        z3="5.84830096"
                        zFract="0.29620533"/>
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                        xFract="0.88604292"
                        y3="3.5361205"
                        yFract="0.44525104"
                        z3="5.78618136"
                        zFract="0.29305909"/>
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                        x3="-1.57392002"
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                        yFract="0.7731784"
                        z3="5.79357374"
                        zFract="0.2934335"/>
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                        x3="1.49618628"
                        xFract="0.55039764"
                        y3="6.15088906"
                        yFract="0.77448994"
                        z3="5.80074617"
                        zFract="0.29379677"/>
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                        id="a17"
                        x3="4.55187087"
                        xFract="0.88348505"
                        y3="6.14895387"
                        yFract="0.77424627"
                        z3="5.79848488"
                        zFract="0.29368224"/>
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                        xFract="0.77510706"
                        y3="7.03011317"
                        yFract="0.88519755"
                        z3="3.18398146"
                        zFract="0.16126261"/>
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                        x3="-0.05491478"
                        xFract="0.43936956"
                        y3="7.07393642"
                        yFract="0.89071556"
                        z3="3.1891623"
                        zFract="0.16152501"/>
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                        id="a20"
                        x3="-3.09230318"
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                        y3="7.0785431"
                        yFract="0.89129561"
                        z3="3.21505646"
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                        xFract="0.77209948"
                        y3="4.3741027"
                        yFract="0.55076567"
                        z3="3.24262018"
                        zFract="0.16423255"/>
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                        xFract="0.44084318"
                        y3="4.43375876"
                        yFract="0.55827727"
                        z3="3.2286933"
                        zFract="0.16352718"/>
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                        id="a23"
                        x3="-1.52726371"
                        xFract="0.10889974"
                        y3="4.37503086"
                        yFract="0.55088254"
                        z3="3.21957825"
                        zFract="0.16306552"/>
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                        id="a24"
                        x3="6.08487877"
                        xFract="0.77517513"
                        y3="1.7733423"
                        yFract="0.22329061"
                        z3="3.18722481"
                        zFract="0.16142688"/>
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                        id="a25"
                        x3="3.01611421"
                        xFract="0.44136248"
                        y3="1.78641317"
                        yFract="0.22493643"
                        z3="3.21859776"
                        zFract="0.16301586"/>
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                        id="a26"
                        x3="-0.02722496"
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                        y3="1.72180536"
                        yFract="0.21680133"
                        z3="3.25056678"
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                        zFract="0.35772002"/>
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                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
               </bondArray>
               <formula concise="C18O15PtTi26">
                  <atomArray count="18 15 1 26" elementType="C O Pt Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1895.803599999999</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">432.0000</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Pt 04Feb2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 15 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">-553.97863822</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-553.93984487</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-553.96570711</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3277</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1707149E-04</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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                        xFract="0.99854783"
                        y3="7.93302743"
                        yFract="0.9988881"
                        z3="8.26681463"
                        zFract="0.41869846"/>
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                        id="a2"
                        x3="-1.4013681"
                        xFract="0.3456166"
                        y3="7.91691664"
                        yFract="0.99685951"
                        z3="8.30055148"
                        zFract="0.42040717"/>
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                        id="a3"
                        x3="6.17244497"
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                        y3="0.02185563"
                        yFract="0.00275195"
                        z3="8.46543946"
                        zFract="0.42875843"/>
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                        y3="2.61352204"
                        yFract="0.32908194"
                        z3="8.31617256"
                        zFract="0.42119835"/>
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                        id="a5"
                        x3="4.70735479"
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                        y3="2.61450276"
                        yFract="0.32920543"
                        z3="8.3005308"
                        zFract="0.42040612"/>
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                        id="a6"
                        x3="-3.02507179"
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                        z3="8.37267573"
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                        id="a7"
                        x3="0.06009793"
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                        yFract="0.67925822"
                        z3="8.36105972"
                        zFract="0.42347179"/>
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                        id="a8"
                        x3="3.06563032"
                        xFract="0.67295486"
                        y3="5.37919659"
                        yFract="0.67732218"
                        z3="8.3546313"
                        zFract="0.42314621"/>
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                        id="a9"
                        x3="1.50313593"
                        xFract="0.21765637"
                        y3="0.85368422"
                        yFract="0.10749175"
                        z3="5.82868645"
                        zFract="0.2952119"/>
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                        id="a10"
                        x3="4.53106919"
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                        y3="0.87364487"
                        yFract="0.1100051"
                        z3="5.76896121"
                        zFract="0.29218693"/>
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                        id="a11"
                        x3="7.61491292"
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                        y3="0.86595602"
                        yFract="0.10903696"
                        z3="5.79566267"
                        zFract="0.29353931"/>
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                        id="a12"
                        x3="-0.03855778"
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                        y3="3.51298766"
                        yFract="0.44233826"
                        z3="5.84081012"
                        zFract="0.29582594"/>
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                        id="a13"
                        x3="3.02244443"
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                        y3="3.51141105"
                        yFract="0.44213974"
                        z3="5.84630169"
                        zFract="0.29610408"/>
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                        id="a14"
                        x3="6.07956576"
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                        yFract="0.44315979"
                        z3="5.79844612"
                        zFract="0.29368028"/>
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                        id="a15"
                        x3="-1.57807482"
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                        y3="6.13866862"
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                        z3="5.78587725"
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                        id="a16"
                        x3="1.49523111"
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                        y3="6.14777058"
                        yFract="0.77409727"
                        z3="5.80109749"
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                        id="a17"
                        x3="4.5507921"
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                        y3="6.14528618"
                        yFract="0.77378444"
                        z3="5.7972986"
                        zFract="0.29362216"/>
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                        z3="3.18592112"
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                        id="a20"
                        x3="-3.09086235"
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                        y3="7.08020363"
                        yFract="0.89150469"
                        z3="3.21601866"
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                        y3="4.39180391"
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                        z3="3.22406652"
                        zFract="0.16329285"/>
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                        id="a22"
                        x3="1.48305834"
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                        y3="4.43330798"
                        yFract="0.5582205"
                        z3="3.22786005"
                        zFract="0.16348498"/>
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                        id="a23"
                        x3="-1.53046635"
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                        y3="4.37397444"
                        yFract="0.55074951"
                        z3="3.2162212"
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                        id="a24"
                        x3="6.09124314"
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                        yFract="0.22084105"
                        z3="3.22000008"
                        zFract="0.16308689"/>
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                        id="a25"
                        x3="3.01926512"
                        xFract="0.44173595"
                        y3="1.78688791"
                        yFract="0.2249962"
                        z3="3.21644121"
                        zFract="0.16290664"/>
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                        id="a26"
                        x3="-0.02685552"
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                        y3="1.72168973"
                        yFract="0.21678677"
                        z3="3.24937552"
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                        id="a27"
                        x3="3.07350755"
                        xFract="0.77898961"
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                        z3="7.06274361"
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                        id="a28"
                        x3="-0.01566583"
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                  <bond atomRefs2="a34 a60" order="S"/>
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               <formula concise="C18O15PtTi26">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
