<?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">2025-11-06T11:40:02.000</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="7.90057447"
                        yFract="0.99480179"
                        z3="8.3086373"
                        zFract="0.42081669"/>
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                        id="a2"
                        x3="6.30029457"
                        xFract="0.69571258"
                        y3="0.13807063"
                        yFract="0.01738518"
                        z3="8.32135051"
                        zFract="0.42146059"/>
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                        id="a3"
                        x3="7.67588154"
                        xFract="0.9960196"
                        y3="2.52547548"
                        yFract="0.31799555"
                        z3="8.42218648"
                        zFract="0.42656774"/>
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                        xFract="0.68295931"
                        y3="2.62190949"
                        yFract="0.33013805"
                        z3="8.31426851"
                        zFract="0.4211019"/>
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                        x3="-2.96455953"
                        xFract="0.00821431"
                        y3="5.2652415"
                        yFract="0.66297352"
                        z3="8.24953815"
                        zFract="0.41782343"/>
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                        id="a6"
                        x3="-0.12369865"
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                        y3="5.30010935"
                        yFract="0.66736391"
                        z3="8.22457847"
                        zFract="0.41655927"/>
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                        id="a7"
                        x3="1.52158829"
                        xFract="0.21778909"
                        y3="0.82383179"
                        yFract="0.10373288"
                        z3="5.89819879"
                        zFract="0.29873256"/>
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                        id="a8"
                        x3="4.55049094"
                        xFract="0.5508075"
                        y3="0.8671883"
                        yFract="0.10919212"
                        z3="5.79963853"
                        zFract="0.29374067"/>
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                        id="a9"
                        x3="7.68520538"
                        xFract="0.89160381"
                        y3="0.85081537"
                        yFract="0.10713052"
                        z3="5.84212403"
                        zFract="0.29589248"/>
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                        id="a10"
                        x3="-0.05931422"
                        xFract="0.21596483"
                        y3="3.53305923"
                        yFract="0.44486558"
                        z3="5.73719571"
                        zFract="0.29057806"/>
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                        xFract="0.55753151"
                        y3="3.51055955"
                        yFract="0.44203253"
                        z3="5.85016895"
                        zFract="0.29629994"/>
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                        xFract="0.88519967"
                        y3="3.51380269"
                        yFract="0.44244089"
                        z3="5.76811533"
                        zFract="0.29214408"/>
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                        id="a13"
                        x3="-1.58983945"
                        xFract="0.21487309"
                        y3="6.1666658"
                        yFract="0.77647647"
                        z3="5.75942576"
                        zFract="0.29170397"/>
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                        xFract="0.55870865"
                        y3="6.21775014"
                        yFract="0.78290876"
                        z3="5.84582387"
                        zFract="0.29607987"/>
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                        y3="6.17616498"
                        yFract="0.77767256"
                        z3="5.95539106"
                        zFract="0.30162924"/>
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                        id="a16"
                        x3="3.05565506"
                        xFract="0.77481642"
                        y3="7.01441403"
                        yFract="0.88322079"
                        z3="3.2365319"
                        zFract="0.16392419"/>
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                        x3="0.00144627"
                        xFract="0.44619633"
                        y3="7.08475069"
                        yFract="0.89207724"
                        z3="3.22283661"
                        zFract="0.16323055"/>
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                        x3="-3.11892469"
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                        y3="7.07105615"
                        yFract="0.89035289"
                        z3="3.26296191"
                        zFract="0.16526282"/>
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                        id="a19"
                        x3="4.52849374"
                        xFract="0.77166862"
                        y3="4.41338384"
                        yFract="0.55571176"
                        z3="3.29447603"
                        zFract="0.16685895"/>
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                        xFract="0.44221912"
                        y3="4.42764726"
                        yFract="0.55750774"
                        z3="3.26182722"
                        zFract="0.16520535"/>
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                        id="a21"
                        x3="-1.55482706"
                        xFract="0.11140238"
                        y3="4.46252321"
                        yFract="0.56189915"
                        z3="3.11520217"
                        zFract="0.15777907"/>
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                        id="a22"
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                        xFract="0.77523551"
                        y3="1.72351056"
                        yFract="0.21701604"
                        z3="3.21867259"
                        zFract="0.16301965"/>
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                        id="a23"
                        x3="3.01721324"
                        xFract="0.44189638"
                        y3="1.7929899"
                        yFract="0.22576454"
                        z3="3.22482741"
                        zFract="0.16333138"/>
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                        id="a24"
                        x3="0.00168067"
                        xFract="0.10793806"
                        y3="1.71154646"
                        yFract="0.21550958"
                        z3="3.22980608"
                        zFract="0.16358354"/>
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                        id="a25"
                        x3="3.0210166"
                        xFract="0.77284039"
                        y3="7.0430229"
                        yFract="0.88682308"
                        z3="7.066136"
                        zFract="0.35788636"/>
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                        xFract="0.44166112"
                        y3="7.04487637"
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                        z3="7.06697946"
                        zFract="0.35792908"/>
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                        y3="7.03862978"
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                        z3="7.07155338"
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                  <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 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18HIrO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1765.2097999999994</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">400.0000</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">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">-515.78495213</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-515.80808442</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-515.79266289</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6070</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5690566E-05</array>
                  </module>
               </property>
            </propertyList>
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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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                        z3="8.30865083"
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                        x3="6.30029363"
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                        xFract="0.22901237"
                        y3="6.23305628"
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                        z3="2.22339742"
                        zFract="0.11261086"/>
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                        x3="4.55615319"
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                        y3="6.23320072"
                        yFract="0.78485421"
                        z3="2.22447449"
                        zFract="0.11266541"/>
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                        x3="6.14612875"
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                        y3="3.54851278"
                        yFract="0.44681141"
                        z3="2.23281307"
                        zFract="0.11308774"/>
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                        y3="3.5256409"
                        yFract="0.4439315"
                        z3="2.22513739"
                        zFract="0.11269898"/>
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                        z3="2.22415187"
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                        z3="2.22446637"
                        zFract="0.112665"/>
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                        x3="7.68826388"
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                        y3="0.91059532"
                        yFract="0.11465772"
                        z3="2.22004623"
                        zFract="0.11244112"/>
                  <atom elementType="Ir"
                        id="a56"
                        x3="1.44705803"
                        xFract="0.323872"
                        y3="2.63791296"
                        yFract="0.33215313"
                        z3="7.89196071"
                        zFract="0.39971282"/>
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                        y3="4.67732313"
                        yFract="0.5889457"
                        z3="8.02495974"
                        zFract="0.40644897"/>
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                  <bond atomRefs2="a2 a45" order="S"/>
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                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
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                  <bond atomRefs2="a8 a39" order="S"/>
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                  <bond atomRefs2="a10 a41" order="S"/>
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                  <bond atomRefs2="a11 a42" order="S"/>
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                  <bond atomRefs2="a11 a39" order="S"/>
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                  <bond atomRefs2="a11 a56" order="S"/>
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                  <bond atomRefs2="a12 a40" order="S"/>
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                  <bond atomRefs2="a13 a27" order="S"/>
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                  <bond atomRefs2="a13 a41" order="S"/>
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                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
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                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
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                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a36" 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 a42" 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="a20 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 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <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 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18HIrO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1765.2097999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
