<?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">2026-03-02T14:03:26.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170467615</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">187.09367830632578</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">119.82</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">6.06</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ti"
                        id="a1"
                        x3="81.18813512"
                        xFract="0.84223499"
                        y3="7.82776717"
                        yFract="0.98563425"
                        z3="8.27587734"
                        zFract="0.41915746"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="79.63233556"
                        xFract="0.18375088"
                        y3="0.14769997"
                        yFract="0.01859766"
                        z3="8.28104752"
                        zFract="0.41941932"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="81.04598263"
                        xFract="0.30655817"
                        y3="2.53782745"
                        yFract="0.31955085"
                        z3="8.45799572"
                        zFract="0.42838141"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="78.09318626"
                        xFract="0.15254079"
                        y3="2.65152245"
                        yFract="0.33386677"
                        z3="8.30149153"
                        zFract="0.42045477"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="79.58482171"
                        xFract="0.54340893"
                        y3="5.26410359"
                        yFract="0.66283024"
                        z3="8.23946965"
                        zFract="0.41731348"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="82.45994918"
                        xFract="0.91843491"
                        y3="5.2771334"
                        yFract="0.66447089"
                        z3="8.18041077"
                        zFract="0.41432226"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="56.57577244"
                        xFract="0.22335161"
                        y3="0.83743572"
                        yFract="0.10544582"
                        z3="5.83793631"
                        zFract="0.29568038"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="59.6035028"
                        xFract="0.59957203"
                        y3="0.91255108"
                        yFract="0.11490398"
                        z3="5.79771368"
                        zFract="0.29364318"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="62.71061848"
                        xFract="0.9051234"
                        y3="0.87197637"
                        yFract="0.10979501"
                        z3="5.82760226"
                        zFract="0.29515698"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="55.00424822"
                        xFract="0.37230794"
                        y3="3.53522029"
                        yFract="0.44513769"
                        z3="5.69149113"
                        zFract="0.28826321"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="58.14199458"
                        xFract="0.57437098"
                        y3="3.54431626"
                        yFract="0.44628301"
                        z3="5.82838827"
                        zFract="0.29519679"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="61.15751667"
                        xFract="0.96373262"
                        y3="3.55188151"
                        yFract="0.44723559"
                        z3="5.76994225"
                        zFract="0.29223661"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="53.48508667"
                        xFract="0.31913128"
                        y3="6.18654181"
                        yFract="0.77897916"
                        z3="5.7444714"
                        zFract="0.29094656"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="56.59931847"
                        xFract="0.54065956"
                        y3="6.16272442"
                        yFract="0.77598019"
                        z3="5.85791297"
                        zFract="0.29669216"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="59.59087039"
                        xFract="0.75142636"
                        y3="6.21434673"
                        yFract="0.78248022"
                        z3="5.97343063"
                        zFract="0.30254291"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="30.59302361"
                        xFract="0.34871419"
                        y3="7.05390912"
                        yFract="0.88819382"
                        z3="3.33945027"
                        zFract="0.16913681"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="27.56361083"
                        xFract="0.09868965"
                        y3="7.07629111"
                        yFract="0.89101205"
                        z3="3.2626545"
                        zFract="0.16524725"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="33.62356387"
                        xFract="0.73281905"
                        y3="7.08332219"
                        yFract="0.89189737"
                        z3="3.28905252"
                        zFract="0.16658426"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="32.10960991"
                        xFract="0.38299868"
                        y3="4.43346046"
                        yFract="0.55823971"
                        z3="3.30647411"
                        zFract="0.16746663"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="29.0739032"
                        xFract="0.07159873"
                        y3="4.42603069"
                        yFract="0.55730419"
                        z3="3.28691424"
                        zFract="0.16647596"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="35.14936471"
                        xFract="0.84571388"
                        y3="4.43081145"
                        yFract="0.55790616"
                        z3="3.17858639"
                        zFract="0.16098936"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="33.65283598"
                        xFract="0.42673817"
                        y3="1.72007785"
                        yFract="0.21658381"
                        z3="3.26142938"
                        zFract="0.1651852"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="30.57628634"
                        xFract="0.10475663"
                        y3="1.80487973"
                        yFract="0.22726165"
                        z3="3.25348416"
                        zFract="0.16478279"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="36.71519871"
                        xFract="0.77446271"
                        y3="1.774951"
                        yFract="0.22349317"
                        z3="3.25137391"
                        zFract="0.16467591"/>
                  <atom elementType="C"
                        id="a25"
                        x3="67.16658698"
                        xFract="0.54445029"
                        y3="7.10081127"
                        yFract="0.89409951"
                        z3="7.03313101"
                        zFract="0.35621472"/>
                  <atom elementType="C"
                        id="a26"
                        x3="64.25443038"
                        xFract="0.13769435"
                        y3="6.98095998"
                        yFract="0.87900842"
                        z3="7.1125948"
                        zFract="0.36023941"/>
                  <atom elementType="C"
                        id="a27"
                        x3="70.35321604"
                        xFract="0.79075883"
                        y3="7.05309421"
                        yFract="0.88809121"
                        z3="7.12867516"
                        zFract="0.36105385"/>
                  <atom elementType="C"
                        id="a28"
                        x3="68.84607536"
                        xFract="0.47112893"
                        y3="4.44126588"
                        yFract="0.55922253"
                        z3="7.11976881"
                        zFract="0.36060276"/>
                  <atom elementType="C"
                        id="a29"
                        x3="65.7379965"
                        xFract="0.1909938"
                        y3="4.36893811"
                        yFract="0.55011537"
                        z3="7.05812543"
                        zFract="0.35748064"/>
                  <atom elementType="C"
                        id="a30"
                        x3="71.84977902"
                        xFract="0.83289774"
                        y3="4.44416362"
                        yFract="0.5595874"
                        z3="7.08663588"
                        zFract="0.35892464"/>
                  <atom elementType="C"
                        id="a31"
                        x3="70.34634602"
                        xFract="0.48215871"
                        y3="1.81719724"
                        yFract="0.22881261"
                        z3="7.10747081"
                        zFract="0.35997989"/>
                  <atom elementType="C"
                        id="a32"
                        x3="67.25911546"
                        xFract="0.16708344"
                        y3="1.7557101"
                        yFract="0.22107045"
                        z3="7.08270779"
                        zFract="0.35872569"/>
                  <atom elementType="C"
                        id="a33"
                        x3="73.41488127"
                        xFract="0.84263019"
                        y3="1.77762892"
                        yFract="0.22383036"
                        z3="7.07987866"
                        zFract="0.3585824"/>
                  <atom elementType="C"
                        id="a34"
                        x3="45.88154747"
                        xFract="0.29404746"
                        y3="0.01018265"
                        yFract="0.00128215"
                        z3="4.58354591"
                        zFract="0.23214789"/>
                  <atom elementType="C"
                        id="a35"
                        x3="44.32575114"
                        xFract="0.60631169"
                        y3="7.93639027"
                        yFract="0.99931154"
                        z3="4.60018523"
                        zFract="0.23299064"/>
                  <atom elementType="C"
                        id="a36"
                        x3="51.92579598"
                        xFract="0.93968574"
                        y3="0.00587729"
                        yFract="0.00074004"
                        z3="4.59638232"
                        zFract="0.23279803"/>
                  <atom elementType="C"
                        id="a37"
                        x3="44.37355747"
                        xFract="0.2979147"
                        y3="2.6237732"
                        yFract="0.33037272"
                        z3="4.57988496"
                        zFract="0.23196247"/>
                  <atom elementType="C"
                        id="a38"
                        x3="47.37234206"
                        xFract="0.69276579"
                        y3="2.63335934"
                        yFract="0.33157976"
                        z3="4.51444421"
                        zFract="0.22864802"/>
                  <atom elementType="C"
                        id="a39"
                        x3="50.42445194"
                        xFract="0.9178352"
                        y3="2.63079261"
                        yFract="0.33125657"
                        z3="4.61914902"
                        zFract="0.23395112"/>
                  <atom elementType="C"
                        id="a40"
                        x3="42.80847188"
                        xFract="0.29034559"
                        y3="5.31978467"
                        yFract="0.66984133"
                        z3="4.58634463"
                        zFract="0.23228964"/>
                  <atom elementType="C"
                        id="a41"
                        x3="45.87985328"
                        xFract="0.64969794"
                        y3="5.25331831"
                        yFract="0.66147221"
                        z3="4.55849561"
                        zFract="0.23087914"/>
                  <atom elementType="C"
                        id="a42"
                        x3="48.89975108"
                        xFract="0.95455077"
                        y3="5.24838999"
                        yFract="0.66085166"
                        z3="4.58199225"
                        zFract="0.2320692"/>
                  <atom elementType="O"
                        id="a43"
                        x3="90.31061697"
                        xFract="0.69061035"
                        y3="6.12967247"
                        yFract="0.77181845"
                        z3="9.28750088"
                        zFract="0.47039427"/>
                  <atom elementType="O"
                        id="a44"
                        x3="96.19547392"
                        xFract="0.99236334"
                        y3="0.91861239"
                        yFract="0.11566719"
                        z3="9.2990719"
                        zFract="0.47098032"/>
                  <atom elementType="O"
                        id="a45"
                        x3="90.00214605"
                        xFract="0.18904345"
                        y3="0.97858501"
                        yFract="0.12321865"
                        z3="9.42728085"
                        zFract="0.47747386"/>
                  <atom elementType="O"
                        id="a46"
                        x3="88.66971744"
                        xFract="0.32913122"
                        y3="3.52603243"
                        yFract="0.4439808"
                        z3="9.3056289"
                        zFract="0.47131242"/>
                  <atom elementType="O"
                        id="a47"
                        x3="26.03325648"
                        xFract="0.81873961"
                        y3="6.18947307"
                        yFract="0.77934825"
                        z3="2.34516222"
                        zFract="0.11877801"/>
                  <atom elementType="O"
                        id="a48"
                        x3="19.88936028"
                        xFract="0.12368394"
                        y3="6.18940096"
                        yFract="0.77933917"
                        z3="2.36957558"
                        zFract="0.1200145"/>
                  <atom elementType="O"
                        id="a49"
                        x3="22.92149395"
                        xFract="0.41533065"
                        y3="6.18939826"
                        yFract="0.77933883"
                        z3="2.40752468"
                        zFract="0.12193655"/>
                  <atom elementType="O"
                        id="a50"
                        x3="24.4763667"
                        xFract="0.45166888"
                        y3="3.49118936"
                        yFract="0.43959353"
                        z3="2.37184852"
                        zFract="0.12012962"/>
                  <atom elementType="O"
                        id="a51"
                        x3="21.57231193"
                        xFract="0.19154154"
                        y3="3.49048444"
                        yFract="0.43950477"
                        z3="2.3167736"
                        zFract="0.11734018"/>
                  <atom elementType="O"
                        id="a52"
                        x3="27.4097097"
                        xFract="0.81495264"
                        y3="3.55066593"
                        yFract="0.44708253"
                        z3="2.33324095"
                        zFract="0.11817422"/>
                  <atom elementType="O"
                        id="a53"
                        x3="29.11443974"
                        xFract="0.82171495"
                        y3="0.88323554"
                        yFract="0.11121271"
                        z3="2.34413711"
                        zFract="0.11872609"/>
                  <atom elementType="O"
                        id="a54"
                        x3="22.96233009"
                        xFract="0.13821992"
                        y3="0.8833754"
                        yFract="0.11123032"
                        z3="2.35644103"
                        zFract="0.11934926"/>
                  <atom elementType="O"
                        id="a55"
                        x3="25.98089345"
                        xFract="0.45210241"
                        y3="0.8557255"
                        yFract="0.10774878"
                        z3="2.36961625"
                        zFract="0.12001656"/>
                  <atom elementType="Ru"
                        id="a56"
                        x3="74.8577807"
                        xFract="0.21483701"
                        y3="2.70273219"
                        yFract="0.34031485"
                        z3="7.90065161"
                        zFract="0.40015299"/>
                  <atom elementType="C"
                        id="a57"
                        x3="93.1803507"
                        xFract="0.11691673"
                        y3="2.99235165"
                        yFract="0.37678232"
                        z3="9.95813887"
                        zFract="0.50436081"/>
                  <atom elementType="O"
                        id="a58"
                        x3="100.88976252"
                        xFract="0.67812281"
                        y3="3.03014131"
                        yFract="0.38154061"
                        z3="10.23243584"
                        zFract="0.51825343"/>
                  <atom elementType="H"
                        id="a59"
                        x3="102.81824006"
                        xFract="0.49945204"
                        y3="2.19482027"
                        yFract="0.27636106"
                        z3="10.55979343"
                        zFract="0.53483347"/>
                  <atom elementType="H"
                        id="a60"
                        x3="102.75495588"
                        xFract="0.90682966"
                        y3="3.97730969"
                        yFract="0.50080343"
                        z3="10.26583196"
                        zFract="0.51994488"/>
                  <atom elementType="H"
                        id="a61"
                        x3="109.80698217"
                        xFract="0.79403423"
                        y3="2.53032787"
                        yFract="0.31860654"
                        z3="11.03532973"
                        zFract="0.55891848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C19H3O14RuTi24">
                  <atomArray count="19 3 14 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.0728999999992</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-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</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">411.0000</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="7">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">Ti C O Ru C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">47.880 12.011 16.000 101.070 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">10.000 4.000 6.000 8.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">24 18 13 1 1 1 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-539.10126274</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-539.11304488</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-539.10519012</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1166</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7809447E-05</array>
                  </module>
               </property>
            </propertyList>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">187.0936783158679</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">119.82</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">6.06</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        zFract="0.12193314"/>
                  <atom elementType="O"
                        id="a50"
                        x3="24.47615497"
                        xFract="0.45196891"
                        y3="3.49186349"
                        yFract="0.43967841"
                        z3="2.3715753"
                        zFract="0.12011578"/>
                  <atom elementType="O"
                        id="a51"
                        x3="21.57316038"
                        xFract="0.19080602"
                        y3="3.49105433"
                        yFract="0.43957652"
                        z3="2.31761431"
                        zFract="0.11738276"/>
                  <atom elementType="O"
                        id="a52"
                        x3="27.40785157"
                        xFract="0.81625276"
                        y3="3.5499438"
                        yFract="0.4469916"
                        z3="2.33173416"
                        zFract="0.11809791"/>
                  <atom elementType="O"
                        id="a53"
                        x3="29.11388976"
                        xFract="0.82092211"
                        y3="0.88356477"
                        yFract="0.11125416"
                        z3="2.34487042"
                        zFract="0.11876323"/>
                  <atom elementType="O"
                        id="a54"
                        x3="22.96263568"
                        xFract="0.13829331"
                        y3="0.88361921"
                        yFract="0.11126102"
                        z3="2.35641692"
                        zFract="0.11934804"/>
                  <atom elementType="O"
                        id="a55"
                        x3="25.98089557"
                        xFract="0.45244464"
                        y3="0.85605584"
                        yFract="0.10779037"
                        z3="2.36930359"
                        zFract="0.12000073"/>
                  <atom elementType="Ru"
                        id="a56"
                        x3="74.85591665"
                        xFract="0.2134232"
                        y3="2.70522279"
                        yFract="0.34062845"
                        z3="7.90198214"
                        zFract="0.40022039"/>
                  <atom elementType="C"
                        id="a57"
                        x3="93.16869859"
                        xFract="0.10795208"
                        y3="2.97771694"
                        yFract="0.37493958"
                        z3="9.96472982"
                        zFract="0.50469464"/>
                  <atom elementType="O"
                        id="a58"
                        x3="100.88881914"
                        xFract="0.67686446"
                        y3="3.03077216"
                        yFract="0.38162004"
                        z3="10.23359876"
                        zFract="0.51831234"/>
                  <atom elementType="H"
                        id="a59"
                        x3="102.78838056"
                        xFract="0.52194939"
                        y3="2.15456243"
                        yFract="0.27129199"
                        z3="10.53226345"
                        zFract="0.53343914"/>
                  <atom elementType="H"
                        id="a60"
                        x3="102.78642544"
                        xFract="0.86305202"
                        y3="3.92353736"
                        yFract="0.49403268"
                        z3="10.30848102"
                        zFract="0.52210498"/>
                  <atom elementType="H"
                        id="a61"
                        x3="109.80434853"
                        xFract="0.79431607"
                        y3="2.53155213"
                        yFract="0.31876069"
                        z3="11.03485071"
                        zFract="0.55889423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C19H3O14RuTi24">
                  <atomArray count="19 3 14 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.0728999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
