<?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">2025-11-09T10:36:44.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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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="7.92346243"
                        yFract="0.99768373"
                        z3="8.3369742"
                        zFract="0.4222519"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.17365495"
                        xFract="0.34613598"
                        y3="0.00099392"
                        yFract="0.00012515"
                        z3="8.34891443"
                        zFract="0.42285665"/>
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                        id="a3"
                        x3="6.15291832"
                        xFract="0.67269029"
                        y3="0.02765426"
                        yFract="0.00348209"
                        z3="8.39013059"
                        zFract="0.42494417"/>
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                        id="a4"
                        x3="7.62678244"
                        xFract="0.99889108"
                        y3="2.65612738"
                        yFract="0.3344466"
                        z3="8.32475163"
                        zFract="0.42163285"/>
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                        id="a5"
                        x3="4.70399155"
                        xFract="0.67954629"
                        y3="2.64616781"
                        yFract="0.33319254"
                        z3="8.34149401"
                        zFract="0.42248082"/>
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                        id="a6"
                        x3="-3.02297362"
                        xFract="0.00712838"
                        y3="5.34916907"
                        yFract="0.67354127"
                        z3="8.35290925"
                        zFract="0.42305898"/>
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                        id="a7"
                        x3="0.0560538"
                        xFract="0.34585063"
                        y3="5.39630511"
                        yFract="0.67947641"
                        z3="8.34398888"
                        zFract="0.42260718"/>
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                        id="a8"
                        x3="3.08730986"
                        xFract="0.67453058"
                        y3="5.36667451"
                        yFract="0.67574547"
                        z3="8.34335805"
                        zFract="0.42257523"/>
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                        id="a9"
                        x3="1.50745009"
                        xFract="0.22079268"
                        y3="0.89602805"
                        yFract="0.11282348"
                        z3="5.84598419"
                        zFract="0.29608799"/>
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                        id="a10"
                        x3="4.53659544"
                        xFract="0.55202901"
                        y3="0.91065814"
                        yFract="0.11466563"
                        z3="5.79603879"
                        zFract="0.29355835"/>
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                        id="a11"
                        x3="7.64632067"
                        xFract="0.89127499"
                        y3="0.91294278"
                        yFract="0.1149533"
                        z3="5.80375299"
                        zFract="0.29394906"/>
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                        id="a12"
                        x3="-0.04034364"
                        xFract="0.2197549"
                        y3="3.56040162"
                        yFract="0.4483084"
                        z3="5.79893485"
                        zFract="0.29370503"/>
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                        id="a13"
                        x3="3.03106445"
                        xFract="0.55340506"
                        y3="3.54017108"
                        yFract="0.44576107"
                        z3="5.84659824"
                        zFract="0.29611909"/>
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                        x3="6.08824947"
                        xFract="0.88691382"
                        y3="3.54232968"
                        yFract="0.44603287"
                        z3="5.78153814"
                        zFract="0.29282392"/>
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                        id="a15"
                        x3="-1.57579442"
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                        y3="6.1891689"
                        yFract="0.77930995"
                        z3="5.78636991"
                        zFract="0.29306864"/>
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                        id="a16"
                        x3="1.49027068"
                        xFract="0.55127743"
                        y3="6.17510951"
                        yFract="0.77753966"
                        z3="5.82914329"
                        zFract="0.29523503"/>
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                        id="a17"
                        x3="4.55108496"
                        xFract="0.88448264"
                        y3="6.16616054"
                        yFract="0.77641285"
                        z3="5.80376326"
                        zFract="0.29394958"/>
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                        id="a18"
                        x3="3.01516364"
                        xFract="0.7748157"
                        y3="7.08453579"
                        yFract="0.89205018"
                        z3="3.22052814"
                        zFract="0.16311363"/>
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                        id="a19"
                        x3="-0.03308269"
                        xFract="0.44313484"
                        y3="7.09592878"
                        yFract="0.89348473"
                        z3="3.2392781"
                        zFract="0.16406328"/>
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                        id="a20"
                        x3="-3.11038116"
                        xFract="0.10770171"
                        y3="7.09804155"
                        yFract="0.89375076"
                        z3="3.21988448"
                        zFract="0.16308103"/>
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                        xFract="0.77448144"
                        y3="4.43218595"
                        yFract="0.55807923"
                        z3="3.22322301"
                        zFract="0.16325012"/>
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                        xFract="0.44333919"
                        y3="4.46121662"
                        yFract="0.56173463"
                        z3="3.25269835"
                        zFract="0.16474299"/>
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                        id="a23"
                        x3="-1.55023958"
                        xFract="0.11208502"
                        y3="4.46542032"
                        yFract="0.56226394"
                        z3="3.13824351"
                        zFract="0.15894607"/>
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                        id="a24"
                        x3="6.07241634"
                        xFract="0.7745537"
                        y3="1.78505725"
                        yFract="0.2247657"
                        z3="3.22498793"
                        zFract="0.16333951"/>
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                        id="a25"
                        x3="3.02415533"
                        xFract="0.44238132"
                        y3="1.7886685"
                        yFract="0.22522041"
                        z3="3.21140815"
                        zFract="0.16265172"/>
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                        id="a26"
                        x3="-0.04826023"
                        xFract="0.10763515"
                        y3="1.7932353"
                        yFract="0.22579544"
                        z3="3.22608175"
                        zFract="0.16339491"/>
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                        yFract="0.89143427"
                        z3="7.06211136"
                        zFract="0.35768252"/>
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                        zFract="0.35763427"/>
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                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a43" 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 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C18HIrO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1892.9425999999992</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">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="5">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ir 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ir H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 192.220 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 9.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 15 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">-561.01183433</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-561.04592054</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-561.02319640</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3508</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2557885E-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>
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                        y3="7.92346534"
                        yFract="0.99768409"
                        z3="8.33698128"
                        zFract="0.42225227"/>
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                        id="a2"
                        x3="3.17366435"
                        xFract="0.34613652"
                        y3="0.00098652"
                        yFract="0.00012422"
                        z3="8.34891738"
                        zFract="0.42285681"/>
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                        id="a3"
                        x3="6.15293538"
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                        y3="0.02766442"
                        yFract="0.00348337"
                        z3="8.39012483"
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                        z3="8.32475024"
                        zFract="0.42163279"/>
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                        id="a5"
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                        yFract="0.33319437"
                        z3="8.34148819"
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                        id="a6"
                        x3="-3.02296721"
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                        z3="8.35291998"
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                        yFract="0.67947809"
                        z3="8.3439905"
                        zFract="0.42260727"/>
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                        id="a8"
                        x3="3.08733037"
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                        y3="5.36668724"
                        yFract="0.67574707"
                        z3="8.34336045"
                        zFract="0.42257536"/>
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                        id="a9"
                        x3="1.50746662"
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                        y3="0.89603272"
                        yFract="0.11282407"
                        z3="5.84597395"
                        zFract="0.29608748"/>
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                        id="a10"
                        x3="4.53660646"
                        xFract="0.55203085"
                        y3="0.91066857"
                        yFract="0.11466694"
                        z3="5.79603635"
                        zFract="0.29355823"/>
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                        x3="7.64633249"
                        xFract="0.89127692"
                        y3="0.9129535"
                        yFract="0.11495465"
                        z3="5.80375315"
                        zFract="0.29394907"/>
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                        id="a12"
                        x3="-0.04033246"
                        xFract="0.21975681"
                        y3="3.56041261"
                        yFract="0.44830978"
                        z3="5.79893269"
                        zFract="0.29370493"/>
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                        id="a13"
                        x3="3.03107766"
                        xFract="0.55340717"
                        y3="3.54018203"
                        yFract="0.44576244"
                        z3="5.84659906"
                        zFract="0.29611914"/>
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                        x3="6.08826049"
                        xFract="0.8869158"
                        y3="3.54234259"
                        yFract="0.44603449"
                        z3="5.78154174"
                        zFract="0.29282411"/>
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                        x3="-1.57578255"
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                        y3="6.18918163"
                        yFract="0.77931154"
                        z3="5.78637225"
                        zFract="0.29306876"/>
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                        x3="1.49028184"
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                        y3="6.17512102"
                        yFract="0.7775411"
                        z3="5.82914229"
                        zFract="0.29523499"/>
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                        x3="4.5510978"
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                        y3="6.16617101"
                        yFract="0.77641416"
                        z3="5.80376387"
                        zFract="0.29394962"/>
                  <atom elementType="Ti"
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                        x3="3.01517835"
                        xFract="0.77481806"
                        y3="7.0845481"
                        yFract="0.89205172"
                        z3="3.22053017"
                        zFract="0.16311374"/>
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                        y3="7.09594663"
                        yFract="0.89348697"
                        z3="3.23929069"
                        zFract="0.16406392"/>
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                        x3="-3.11037105"
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                        yFract="0.8937527"
                        z3="3.21989199"
                        zFract="0.16308141"/>
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                        y3="4.43219512"
                        yFract="0.55808038"
                        z3="3.2232307"
                        zFract="0.16325051"/>
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                        y3="4.46122508"
                        yFract="0.56173569"
                        z3="3.2527023"
                        zFract="0.16474319"/>
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                        x3="-1.55022521"
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                        y3="4.46542338"
                        yFract="0.56226432"
                        z3="3.13825784"
                        zFract="0.1589468"/>
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                        id="a24"
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                        y3="1.78506455"
                        yFract="0.22476662"
                        z3="3.22499072"
                        zFract="0.16333965"/>
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                        id="a25"
                        x3="3.02416673"
                        xFract="0.44238295"
                        y3="1.78867485"
                        yFract="0.22522121"
                        z3="3.21141205"
                        zFract="0.16265192"/>
                  <atom elementType="Ti"
                        id="a26"
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                        y3="1.7932419"
                        yFract="0.22579627"
                        z3="3.22608486"
                        zFract="0.16339507"/>
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                        y3="7.07964295"
                        yFract="0.89143409"
                        z3="7.06211853"
                        zFract="0.35768289"/>
                  <atom elementType="C"
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                        x3="-0.00038585"
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                        y3="7.12868812"
                        yFract="0.89760962"
                        z3="7.06994514"
                        zFract="0.35807929"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.05633515"
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                        y3="7.08364194"
                        yFract="0.89193762"
                        z3="7.06262956"
                        zFract="0.35770877"/>
                  <atom elementType="C"
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                        y3="4.402645"
                        yFract="0.55435957"
                        z3="7.06115917"
                        zFract="0.3576343"/>
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                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
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               <formula concise="C18HIrO15Ti26">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1892.9425999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
