<?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">2025-10-31T18:04:10.000</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="7.88619121"
                        yFract="0.99299072"
                        z3="8.30492107"
                        zFract="0.42062847"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="6.30081403"
                        xFract="0.69595472"
                        y3="0.14101698"
                        yFract="0.01775617"
                        z3="8.32429771"
                        zFract="0.42160986"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="7.66242631"
                        xFract="0.99577267"
                        y3="2.54485845"
                        yFract="0.32043616"
                        z3="8.39945354"
                        zFract="0.42541636"/>
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                        id="a4"
                        x3="4.72516579"
                        xFract="0.68131913"
                        y3="2.63765223"
                        yFract="0.3321203"
                        z3="8.30090295"
                        zFract="0.42042496"/>
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                        id="a5"
                        x3="-2.93458824"
                        xFract="0.0114463"
                        y3="5.26466572"
                        yFract="0.66290102"
                        z3="8.25440723"
                        zFract="0.41807004"/>
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                        id="a6"
                        x3="-0.090647"
                        xFract="0.32324122"
                        y3="5.2912769"
                        yFract="0.66625177"
                        z3="8.20281122"
                        zFract="0.4154568"/>
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                        id="a7"
                        x3="1.5122588"
                        xFract="0.21706162"
                        y3="0.82843601"
                        yFract="0.10431262"
                        z3="5.93402205"
                        zFract="0.30054694"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.53843829"
                        xFract="0.54867965"
                        y3="0.85426595"
                        yFract="0.107565"
                        z3="5.77139719"
                        zFract="0.2923103"/>
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                        id="a9"
                        x3="7.66791116"
                        xFract="0.8888917"
                        y3="0.83769145"
                        yFract="0.10547802"
                        z3="5.82879895"
                        zFract="0.29521759"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="-0.06908022"
                        xFract="0.21400323"
                        y3="3.51881694"
                        yFract="0.44307226"
                        z3="5.7233711"
                        zFract="0.28987787"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="3.07614432"
                        xFract="0.5568636"
                        y3="3.51702494"
                        yFract="0.44284662"
                        z3="5.86135753"
                        zFract="0.29686662"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="6.06156593"
                        xFract="0.88150163"
                        y3="3.50258124"
                        yFract="0.44102794"
                        z3="5.75929763"
                        zFract="0.29169748"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="-1.58639846"
                        xFract="0.21414833"
                        y3="6.14919395"
                        yFract="0.7742765"
                        z3="5.75436654"
                        zFract="0.29144773"/>
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                        id="a14"
                        x3="1.55441251"
                        xFract="0.55745713"
                        y3="6.1621692"
                        yFract="0.77591028"
                        z3="5.88648937"
                        zFract="0.2981395"/>
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                        id="a15"
                        x3="4.53420103"
                        xFract="0.88308821"
                        y3="6.17325564"
                        yFract="0.77730623"
                        z3="5.9586899"
                        zFract="0.30179632"/>
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                        id="a16"
                        x3="3.04706091"
                        xFract="0.77380251"
                        y3="7.01319487"
                        yFract="0.88306728"
                        z3="3.26373924"
                        zFract="0.16530219"/>
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                        id="a17"
                        x3="0.00425968"
                        xFract="0.44631109"
                        y3="7.08170054"
                        yFract="0.89169318"
                        z3="3.22451506"
                        zFract="0.16331556"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="-3.11911511"
                        xFract="0.1053076"
                        y3="7.07514184"
                        yFract="0.89086734"
                        z3="3.26194193"
                        zFract="0.16521116"/>
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                        id="a19"
                        x3="4.53637521"
                        xFract="0.77309289"
                        y3="4.42235544"
                        yFract="0.55684142"
                        z3="3.25829441"
                        zFract="0.16502642"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="1.49858564"
                        xFract="0.44215401"
                        y3="4.42742219"
                        yFract="0.5574794"
                        z3="3.26269635"
                        zFract="0.16524937"/>
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                        id="a21"
                        x3="-1.55336648"
                        xFract="0.11176904"
                        y3="4.46581734"
                        yFract="0.56231393"
                        z3="3.11825994"
                        zFract="0.15793394"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="6.1112341"
                        xFract="0.77556178"
                        y3="1.73383497"
                        yFract="0.21831604"
                        z3="3.18654404"
                        zFract="0.1613924"/>
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                        id="a23"
                        x3="3.01488559"
                        xFract="0.44173642"
                        y3="1.79448075"
                        yFract="0.22595226"
                        z3="3.22170587"
                        zFract="0.16317328"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="-0.01222249"
                        xFract="0.10673153"
                        y3="1.71646327"
                        yFract="0.21612868"
                        z3="3.25139425"
                        zFract="0.16467694"/>
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                        id="a25"
                        x3="3.0358983"
                        xFract="0.77506932"
                        y3="7.05265074"
                        yFract="0.88803537"
                        z3="7.05565406"
                        zFract="0.35735547"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.01523811"
                        xFract="0.44190596"
                        y3="7.04550187"
                        yFract="0.88713522"
                        z3="7.06518986"
                        zFract="0.35783844"/>
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                        id="a27"
                        x3="-3.02395042"
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                        y3="7.03875288"
                        yFract="0.88628542"
                        z3="7.07119364"
                        zFract="0.35814252"/>
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                        y3="4.39896206"
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                        y3="1.78147969"
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                  <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"/>
               </bondArray>
               <formula concise="C18IrO13Ti24">
                  <atomArray count="18 1 13 24" elementType="C 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">399.0000</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 Ir 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Ir</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 192.220</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 9.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">24 18 13 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-512.30368744</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-512.33421644</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-512.31386378</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7023</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4165024E-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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                        id="a1"
                        x3="-1.35567763"
                        xFract="0.34866502"
                        y3="7.88619861"
                        yFract="0.99299164"
                        z3="8.30492579"
                        zFract="0.42062872"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="6.30076276"
                        xFract="0.69594926"
                        y3="0.14101959"
                        yFract="0.0177565"
                        z3="8.32430359"
                        zFract="0.42161017"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="7.66241197"
                        xFract="0.99577126"
                        y3="2.54486145"
                        yFract="0.32043653"
                        z3="8.39944523"
                        zFract="0.42541595"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="4.72526789"
                        xFract="0.68133968"
                        y3="2.63780219"
                        yFract="0.33213918"
                        z3="8.30102221"
                        zFract="0.42043101"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="-2.93464031"
                        xFract="0.01144287"
                        y3="5.26470118"
                        yFract="0.66290548"
                        z3="8.25439564"
                        zFract="0.41806946"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="-0.09068898"
                        xFract="0.32323689"
                        y3="5.2912809"
                        yFract="0.66625227"
                        z3="8.20282922"
                        zFract="0.41545772"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="1.5122016"
                        xFract="0.21705682"
                        y3="0.8284589"
                        yFract="0.1043155"
                        z3="5.9341221"
                        zFract="0.30055201"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.53839148"
                        xFract="0.54867451"
                        y3="0.8542657"
                        yFract="0.10756497"
                        z3="5.77141579"
                        zFract="0.29231125"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="7.66786433"
                        xFract="0.88888687"
                        y3="0.83769644"
                        yFract="0.10547865"
                        z3="5.82880922"
                        zFract="0.29521812"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="-0.06909678"
                        xFract="0.21400094"
                        y3="3.51880934"
                        yFract="0.4430713"
                        z3="5.72338763"
                        zFract="0.28987871"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="3.07612046"
                        xFract="0.55686031"
                        y3="3.51701422"
                        yFract="0.44284527"
                        z3="5.86139113"
                        zFract="0.29686833"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="6.06152669"
                        xFract="0.88149721"
                        y3="3.5025795"
                        yFract="0.44102772"
                        z3="5.75931384"
                        zFract="0.29169831"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="-1.58643558"
                        xFract="0.2141441"
                        y3="6.14919108"
                        yFract="0.77427613"
                        z3="5.75437733"
                        zFract="0.29144828"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="1.5543691"
                        xFract="0.55745245"
                        y3="6.16217021"
                        yFract="0.7759104"
                        z3="5.88650051"
                        zFract="0.29814007"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="4.53408584"
                        xFract="0.88308026"
                        y3="6.1733293"
                        yFract="0.7773155"
                        z3="5.95865107"
                        zFract="0.30179436"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="3.04699808"
                        xFract="0.7737951"
                        y3="7.01318638"
                        yFract="0.8830662"
                        z3="3.26375125"
                        zFract="0.1653028"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="0.00422173"
                        xFract="0.44630659"
                        y3="7.08169482"
                        yFract="0.89169245"
                        z3="3.22453542"
                        zFract="0.16331659"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="-3.11913859"
                        xFract="0.10530486"
                        y3="7.07513891"
                        yFract="0.89086696"
                        z3="3.26195927"
                        zFract="0.16521204"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="4.53634791"
                        xFract="0.77309025"
                        y3="4.4223612"
                        yFract="0.55684214"
                        z3="3.25831377"
                        zFract="0.1650274"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="1.4985447"
                        xFract="0.44214968"
                        y3="4.42742449"
                        yFract="0.55747968"
                        z3="3.262723"
                        zFract="0.16525072"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="-1.55341051"
                        xFract="0.11176484"
                        y3="4.46582677"
                        yFract="0.56231511"
                        z3="3.11828428"
                        zFract="0.15793518"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="6.11118419"
                        xFract="0.77555607"
                        y3="1.73383114"
                        yFract="0.21831556"
                        z3="3.18655563"
                        zFract="0.16139299"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="3.01487669"
                        xFract="0.44173473"
                        y3="1.79446957"
                        yFract="0.22595085"
                        z3="3.22172447"
                        zFract="0.16317423"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="-0.01225389"
                        xFract="0.10672857"
                        y3="1.71647073"
                        yFract="0.21612962"
                        z3="3.25144258"
                        zFract="0.16467939"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.03574975"
                        xFract="0.77505445"
                        y3="7.05267219"
                        yFract="0.88803806"
                        z3="7.05563493"
                        zFract="0.35735451"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.01525737"
                        xFract="0.44192892"
                        y3="7.04589995"
                        yFract="0.88718534"
                        z3="7.06530379"
                        zFract="0.35784422"/>
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                        id="a27"
                        x3="-3.02393462"
                        xFract="0.11339807"
                        y3="7.03879099"
                        yFract="0.88629021"
                        z3="7.07148472"
                        zFract="0.35815727"/>
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                        xFract="0.77590084"
                        y3="4.39895574"
                        yFract="0.55389504"
                        z3="7.06354477"
                        zFract="0.35775513"/>
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                        y3="4.45087963"
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                        z3="7.07093934"
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                        z3="7.05999253"
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                        y3="0.94004172"
                        yFract="0.11836547"
                        z3="2.22461267"
                        zFract="0.11267241"/>
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                        id="a56"
                        x3="1.42319505"
                        xFract="0.32950097"
                        y3="2.76865377"
                        yFract="0.34861537"
                        z3="7.93566219"
                        zFract="0.40192622"/>
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                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <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 a14" 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"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
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                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
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                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" 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 a40" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a42" 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 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18IrO13Ti24">
                  <atomArray count="18 1 13 24" elementType="C Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1765.2097999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
