<?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">2026-02-25T11:04:38.000</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">19.744077496266254</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="7.88316886"
                        yFract="0.99261016"
                        z3="8.34664801"
                        zFract="0.42274186"/>
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                        id="a2"
                        x3="6.23651126"
                        xFract="0.69120647"
                        y3="0.17833069"
                        yFract="0.02245453"
                        z3="8.33841315"
                        zFract="0.42232478"/>
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                        id="a3"
                        x3="7.6291321"
                        xFract="0.99526451"
                        y3="2.59581945"
                        yFract="0.32685292"
                        z3="8.38340141"
                        zFract="0.42460335"/>
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                        y3="2.70975898"
                        yFract="0.34119963"
                        z3="8.34659924"
                        zFract="0.42273939"/>
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                        y3="5.29566843"
                        yFract="0.66680473"
                        z3="8.29844462"
                        zFract="0.42030045"/>
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                        id="a6"
                        x3="-0.03646968"
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                        y3="5.32247736"
                        yFract="0.67018038"
                        z3="8.20175471"
                        zFract="0.41540329"/>
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                        id="a7"
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                        xFract="0.22161597"
                        y3="0.81734552"
                        yFract="0.10291616"
                        z3="5.87288254"
                        zFract="0.29745034"/>
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                        id="a8"
                        x3="4.58328658"
                        xFract="0.55748626"
                        y3="0.91742063"
                        yFract="0.11551713"
                        z3="5.84913239"
                        zFract="0.29624744"/>
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                        id="a9"
                        x3="7.68039492"
                        xFract="0.89145588"
                        y3="0.85775028"
                        yFract="0.10800373"
                        z3="5.84983271"
                        zFract="0.29628291"/>
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                        id="a10"
                        x3="-0.05296159"
                        xFract="0.2170687"
                        y3="3.54052553"
                        yFract="0.4458057"
                        z3="5.74656368"
                        zFract="0.29105253"/>
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                        id="a11"
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                        xFract="0.5662931"
                        y3="3.55084844"
                        yFract="0.44710551"
                        z3="5.88408474"
                        zFract="0.29801771"/>
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                        x3="6.1098181"
                        xFract="0.89012122"
                        y3="3.55686169"
                        yFract="0.44786267"
                        z3="5.80016905"
                        zFract="0.29376754"/>
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                        id="a13"
                        x3="-1.57726375"
                        xFract="0.21673605"
                        y3="6.17542186"
                        yFract="0.77757899"
                        z3="5.81574101"
                        zFract="0.29455623"/>
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                        x3="1.58926417"
                        xFract="0.56277188"
                        y3="6.18718717"
                        yFract="0.77906042"
                        z3="5.92479228"
                        zFract="0.30007947"/>
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                        xFract="0.88999434"
                        y3="6.21502266"
                        yFract="0.78256533"
                        z3="6.00747416"
                        zFract="0.30426715"/>
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                        id="a16"
                        x3="3.11746594"
                        xFract="0.78424713"
                        y3="7.05769024"
                        yFract="0.88866992"
                        z3="3.32267215"
                        zFract="0.16828703"/>
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                        id="a17"
                        x3="0.06553032"
                        xFract="0.45161012"
                        y3="7.06028834"
                        yFract="0.88899706"
                        z3="3.33664839"
                        zFract="0.1689949"/>
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                        x3="-3.06000385"
                        xFract="0.11275771"
                        y3="7.0916285"
                        yFract="0.89294326"
                        z3="3.28486382"
                        zFract="0.16637211"/>
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                        id="a19"
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                        xFract="0.78397749"
                        y3="4.4654208"
                        yFract="0.562264"
                        z3="3.32230195"
                        zFract="0.16826828"/>
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                        xFract="0.45239282"
                        y3="4.41527512"
                        yFract="0.5559499"
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                        zFract="0.16969512"/>
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                        id="a21"
                        x3="-1.49380038"
                        xFract="0.11607915"
                        y3="4.43163288"
                        yFract="0.55800959"
                        z3="3.233052"
                        zFract="0.16374794"/>
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                        xFract="0.77437191"
                        y3="1.70339296"
                        yFract="0.21448293"
                        z3="3.29668677"
                        zFract="0.16697092"/>
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                        id="a23"
                        x3="3.08623721"
                        xFract="0.44867924"
                        y3="1.78170611"
                        yFract="0.22434374"
                        z3="3.26817376"
                        zFract="0.16552679"/>
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                        id="a24"
                        x3="0.06229812"
                        xFract="0.11753352"
                        y3="1.75950599"
                        yFract="0.22154841"
                        z3="3.31887951"
                        zFract="0.16809494"/>
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                        id="a25"
                        x3="3.05427443"
                        xFract="0.77895619"
                        y3="7.08370936"
                        yFract="0.89194612"
                        z3="7.05621835"
                        zFract="0.35738405"/>
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                        xFract="0.44688968"
                        y3="7.04084842"
                        yFract="0.88654928"
                        z3="7.23467144"
                        zFract="0.36642236"/>
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                        x3="-2.99285384"
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                        y3="7.02399397"
                        yFract="0.88442705"
                        z3="7.23559092"
                        zFract="0.36646893"/>
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                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a42" 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 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C19HO14RuTi24">
                  <atomArray count="19 1 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">409.0000</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 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">-530.96485722</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-530.97358802</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-530.96776748</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3451</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1291831E-05</array>
                  </module>
               </property>
            </propertyList>
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               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.74407708723467</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        y3="7.84603109"
                        yFract="0.98793394"
                        z3="8.32327625"
                        zFract="0.42155813"/>
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                        x3="6.23260892"
                        xFract="0.68969264"
                        y3="0.16103898"
                        yFract="0.02027724"
                        z3="8.30349505"
                        zFract="0.42055625"/>
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                        y3="2.55352392"
                        yFract="0.32152727"
                        z3="8.4568487"
                        zFract="0.42832332"/>
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                        z3="8.36144763"
                        zFract="0.42349144"/>
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                        id="a5"
                        x3="-2.94103911"
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                        z3="8.26488082"
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                        id="a6"
                        x3="-0.04837248"
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                        y3="0.79361113"
                        yFract="0.09992764"
                        z3="5.83875162"
                        zFract="0.29572168"/>
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                        id="a8"
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                        y3="0.90175046"
                        yFract="0.11354402"
                        z3="5.84022519"
                        zFract="0.29579631"/>
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                        id="a9"
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                        yFract="0.11344487"
                        z3="5.83704546"
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                        x3="-0.01684779"
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                        z3="5.71465721"
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                        z3="5.85508253"
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                        z3="5.82326919"
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                        z3="3.29295737"
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                        z3="3.29392912"
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                        x3="2.99712068"
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                        yFract="0.89973354"
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                        yFract="0.30526496"
                        z3="9.71921368"
                        zFract="0.49225971"/>
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                        yFract="0.32368663"
                        z3="10.06049816"
                        zFract="0.50954512"/>
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                        x3="1.86608786"
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                        y3="2.15069269"
                        yFract="0.27080473"
                        z3="10.51555669"
                        zFract="0.53259297"/>
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                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a4" 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 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 a36" 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 a38" order="S"/>
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                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C19HO14RuTi24">
                  <atomArray count="19 1 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>
