<?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">2026-04-08T19:31:54.000</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="81.16728693"
                        xFract="0.82888961"
                        y3="7.85825668"
                        yFract="0.98947334"
                        z3="8.28852065"
                        zFract="0.41979782"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="79.61579637"
                        xFract="0.2321782"
                        y3="0.13050148"
                        yFract="0.01643211"
                        z3="8.23110922"
                        zFract="0.41689004"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="81.08443087"
                        xFract="0.38441169"
                        y3="2.62288475"
                        yFract="0.33026085"
                        z3="8.39152057"
                        zFract="0.42501457"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="78.11565397"
                        xFract="0.14704363"
                        y3="2.65456744"
                        yFract="0.33425018"
                        z3="8.30941226"
                        zFract="0.42085594"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="79.5765104"
                        xFract="0.53099441"
                        y3="5.27193204"
                        yFract="0.66381596"
                        z3="8.25114906"
                        zFract="0.41790502"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="82.4594982"
                        xFract="0.88684632"
                        y3="5.28311846"
                        yFract="0.6652245"
                        z3="8.21147156"
                        zFract="0.41589543"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="56.57563646"
                        xFract="0.23748591"
                        y3="0.82209332"
                        yFract="0.10351398"
                        z3="5.82322638"
                        zFract="0.29493535"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="59.61104931"
                        xFract="0.6032005"
                        y3="0.9161659"
                        yFract="0.11535914"
                        z3="5.7952048"
                        zFract="0.29351611"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="62.7139095"
                        xFract="0.92601054"
                        y3="0.89689276"
                        yFract="0.11293236"
                        z3="5.80915083"
                        zFract="0.29422245"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="54.99265141"
                        xFract="0.36174773"
                        y3="3.55904809"
                        yFract="0.44813797"
                        z3="5.70199755"
                        zFract="0.28879534"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="58.12884137"
                        xFract="0.55183377"
                        y3="3.55229012"
                        yFract="0.44728704"
                        z3="5.84941414"
                        zFract="0.29626171"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="61.14848137"
                        xFract="0.9497223"
                        y3="3.55395577"
                        yFract="0.44749677"
                        z3="5.7827453"
                        zFract="0.29288506"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="53.48260298"
                        xFract="0.30077124"
                        y3="6.18979392"
                        yFract="0.77938865"
                        z3="5.76227503"
                        zFract="0.29184828"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="56.58773295"
                        xFract="0.54104049"
                        y3="6.17077015"
                        yFract="0.77699327"
                        z3="5.85680573"
                        zFract="0.29663608"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="59.58539921"
                        xFract="0.76268473"
                        y3="6.19982282"
                        yFract="0.78065144"
                        z3="5.96100351"
                        zFract="0.3019135"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="30.60541943"
                        xFract="0.37758797"
                        y3="7.09722537"
                        yFract="0.89364799"
                        z3="3.31531985"
                        zFract="0.16791465"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="27.57287998"
                        xFract="0.09960547"
                        y3="7.10370791"
                        yFract="0.89446424"
                        z3="3.26442672"
                        zFract="0.16533701"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="33.62174432"
                        xFract="0.72967816"
                        y3="7.05098271"
                        yFract="0.88782534"
                        z3="3.28993469"
                        zFract="0.16662894"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="32.11287809"
                        xFract="0.36944253"
                        y3="4.4400094"
                        yFract="0.55906432"
                        z3="3.320415"
                        zFract="0.16817271"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="29.09311808"
                        xFract="0.06817548"
                        y3="4.43169491"
                        yFract="0.5580174"
                        z3="3.29263193"
                        zFract="0.16676555"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="35.19044259"
                        xFract="0.85958504"
                        y3="4.45324538"
                        yFract="0.56073093"
                        z3="3.17082084"
                        zFract="0.16059605"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="33.66334609"
                        xFract="0.44473411"
                        y3="1.77744085"
                        yFract="0.22380668"
                        z3="3.24854577"
                        zFract="0.16453267"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="30.5688134"
                        xFract="0.06811485"
                        y3="1.80152216"
                        yFract="0.22683888"
                        z3="3.28814509"
                        zFract="0.1665383"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="36.76681661"
                        xFract="0.79879204"
                        y3="1.78073696"
                        yFract="0.22422171"
                        z3="3.23352902"
                        zFract="0.1637721"/>
                  <atom elementType="C"
                        id="a25"
                        x3="67.16591017"
                        xFract="0.55466827"
                        y3="7.10097186"
                        yFract="0.89411973"
                        z3="7.0231249"
                        zFract="0.35570793"/>
                  <atom elementType="C"
                        id="a26"
                        x3="64.25843023"
                        xFract="0.12597637"
                        y3="6.99278469"
                        yFract="0.88049733"
                        z3="7.12514769"
                        zFract="0.36087519"/>
                  <atom elementType="C"
                        id="a27"
                        x3="70.35075848"
                        xFract="0.79939774"
                        y3="7.05275469"
                        yFract="0.88804846"
                        z3="7.11998619"
                        zFract="0.36061377"/>
                  <atom elementType="C"
                        id="a28"
                        x3="68.84408302"
                        xFract="0.47340296"
                        y3="4.4413777"
                        yFract="0.55923661"
                        z3="7.11735115"
                        zFract="0.36048031"/>
                  <atom elementType="C"
                        id="a29"
                        x3="65.68902768"
                        xFract="0.14713924"
                        y3="4.44155814"
                        yFract="0.55925933"
                        z3="7.10005731"
                        zFract="0.35960441"/>
                  <atom elementType="C"
                        id="a30"
                        x3="71.8526114"
                        xFract="0.82000681"
                        y3="4.44172238"
                        yFract="0.55928001"
                        z3="7.09933231"
                        zFract="0.35956769"/>
                  <atom elementType="C"
                        id="a31"
                        x3="70.34932868"
                        xFract="0.48189973"
                        y3="1.81851622"
                        yFract="0.22897869"
                        z3="7.1081202"
                        zFract="0.36001278"/>
                  <atom elementType="C"
                        id="a32"
                        x3="67.26488374"
                        xFract="0.1527486"
                        y3="1.75432536"
                        yFract="0.22089609"
                        z3="7.09718573"
                        zFract="0.35945897"/>
                  <atom elementType="C"
                        id="a33"
                        x3="73.40496474"
                        xFract="0.86226004"
                        y3="1.77794731"
                        yFract="0.22387045"
                        z3="7.05974207"
                        zFract="0.35756252"/>
                  <atom elementType="C"
                        id="a34"
                        x3="45.88153592"
                        xFract="0.29783786"
                        y3="0.01009347"
                        yFract="0.00127092"
                        z3="4.57985041"
                        zFract="0.23196072"/>
                  <atom elementType="C"
                        id="a35"
                        x3="44.32886953"
                        xFract="0.59693586"
                        y3="7.93697304"
                        yFract="0.99938492"
                        z3="4.60967641"
                        zFract="0.23347135"/>
                  <atom elementType="C"
                        id="a36"
                        x3="51.97020662"
                        xFract="0.98962124"
                        y3="0.0805796"
                        yFract="0.01014619"
                        z3="4.55707522"
                        zFract="0.2308072"/>
                  <atom elementType="C"
                        id="a37"
                        x3="44.31637382"
                        xFract="0.29400233"
                        y3="2.70376598"
                        yFract="0.34044502"
                        z3="4.58252514"
                        zFract="0.23209619"/>
                  <atom elementType="C"
                        id="a38"
                        x3="47.38194259"
                        xFract="0.65297684"
                        y3="2.63166304"
                        yFract="0.33136617"
                        z3="4.55408163"
                        zFract="0.23065558"/>
                  <atom elementType="C"
                        id="a39"
                        x3="50.41958792"
                        xFract="0.93343813"
                        y3="2.63691587"
                        yFract="0.33202758"
                        z3="4.60382328"
                        zFract="0.2331749"/>
                  <atom elementType="C"
                        id="a40"
                        x3="42.80168367"
                        xFract="0.30590969"
                        y3="5.32113495"
                        yFract="0.67001135"
                        z3="4.57056003"
                        zFract="0.23149018"/>
                  <atom elementType="C"
                        id="a41"
                        x3="45.82762057"
                        xFract="0.62191014"
                        y3="5.32232392"
                        yFract="0.67016106"
                        z3="4.58422353"
                        zFract="0.23218221"/>
                  <atom elementType="C"
                        id="a42"
                        x3="48.90830615"
                        xFract="0.93195961"
                        y3="5.25906115"
                        yFract="0.66219532"
                        z3="4.60553963"
                        zFract="0.23326183"/>
                  <atom elementType="O"
                        id="a43"
                        x3="90.25528148"
                        xFract="0.66776224"
                        y3="6.1880464"
                        yFract="0.77916861"
                        z3="9.30744082"
                        zFract="0.47140419"/>
                  <atom elementType="O"
                        id="a44"
                        x3="87.15664696"
                        xFract="0.03256446"
                        y3="0.88495337"
                        yFract="0.11142901"
                        z3="9.27185607"
                        zFract="0.46960189"/>
                  <atom elementType="O"
                        id="a45"
                        x3="90.17452652"
                        xFract="0.21720119"
                        y3="0.86860219"
                        yFract="0.10937015"
                        z3="9.41143268"
                        zFract="0.47667118"/>
                  <atom elementType="O"
                        id="a46"
                        x3="88.61746967"
                        xFract="0.30115785"
                        y3="3.60895718"
                        yFract="0.45442228"
                        z3="9.33238864"
                        zFract="0.47266775"/>
                  <atom elementType="O"
                        id="a47"
                        x3="26.03672016"
                        xFract="0.82499926"
                        y3="6.21869919"
                        yFract="0.78302826"
                        z3="2.34122861"
                        zFract="0.11857878"/>
                  <atom elementType="O"
                        id="a48"
                        x3="19.8937905"
                        xFract="0.10820848"
                        y3="6.19081334"
                        yFract="0.77951701"
                        z3="2.38519295"
                        zFract="0.12080549"/>
                  <atom elementType="O"
                        id="a49"
                        x3="22.91573181"
                        xFract="0.43292521"
                        y3="6.21771654"
                        yFract="0.78290453"
                        z3="2.39152527"
                        zFract="0.12112621"/>
                  <atom elementType="O"
                        id="a50"
                        x3="24.52223063"
                        xFract="0.50677452"
                        y3="3.61006777"
                        yFract="0.45456212"
                        z3="2.33037075"
                        zFract="0.11802885"/>
                  <atom elementType="O"
                        id="a51"
                        x3="21.40220506"
                        xFract="0.110335"
                        y3="3.54975587"
                        yFract="0.44696794"
                        z3="2.38138293"
                        zFract="0.12061252"/>
                  <atom elementType="O"
                        id="a52"
                        x3="27.5430586"
                        xFract="0.82496245"
                        y3="3.55019506"
                        yFract="0.44702324"
                        z3="2.33762196"
                        zFract="0.11839611"/>
                  <atom elementType="O"
                        id="a53"
                        x3="29.11364035"
                        xFract="0.81899913"
                        y3="0.88367774"
                        yFract="0.11126839"
                        z3="2.3467224"
                        zFract="0.11885703"/>
                  <atom elementType="O"
                        id="a54"
                        x3="22.9072365"
                        xFract="0.11294801"
                        y3="0.94224212"
                        yFract="0.11864253"
                        z3="2.37879567"
                        zFract="0.12048148"/>
                  <atom elementType="O"
                        id="a55"
                        x3="26.0425638"
                        xFract="0.47986266"
                        y3="0.9428596"
                        yFract="0.11872028"
                        z3="2.3544834"
                        zFract="0.11925011"/>
                  <atom elementType="Ru"
                        id="a56"
                        x3="74.85413053"
                        xFract="0.20952003"
                        y3="2.67440421"
                        yFract="0.33674793"
                        z3="7.90370306"
                        zFract="0.40030754"/>
                  <atom elementType="C"
                        id="a57"
                        x3="93.0048089"
                        xFract="0.18027381"
                        y3="2.50187807"
                        yFract="0.31502428"
                        z3="9.84779949"
                        zFract="0.49877233"/>
                  <atom elementType="O"
                        id="a58"
                        x3="101.00051882"
                        xFract="0.56509216"
                        y3="2.62020945"
                        yFract="0.32992399"
                        z3="10.32907421"
                        zFract="0.52314798"/>
                  <atom elementType="H"
                        id="a59"
                        x3="102.99348386"
                        xFract="0.50519507"
                        y3="2.30012534"
                        yFract="0.28962056"
                        z3="10.57925379"
                        zFract="0.5358191"/>
                  <atom elementType="H"
                        id="a60"
                        x3="99.93763891"
                        xFract="0.48981682"
                        y3="0.90861025"
                        yFract="0.11440777"
                        z3="10.18466603"
                        zFract="0.51583398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" 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="C19H2O14RuTi24">
                  <atomArray count="19 2 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">410.0000</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 2</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">-535.18090925</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-535.17089380</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-535.17757077</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2164</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9401384E-05</array>
                  </module>
               </property>
            </propertyList>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">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="0.47271092"/>
                  <atom elementType="O"
                        id="a47"
                        x3="26.03705564"
                        xFract="0.82516346"
                        y3="6.2186123"
                        yFract="0.78301731"
                        z3="2.34109902"
                        zFract="0.11857222"/>
                  <atom elementType="O"
                        id="a48"
                        x3="19.89405398"
                        xFract="0.10810494"
                        y3="6.19082024"
                        yFract="0.77951787"
                        z3="2.38532205"
                        zFract="0.12081203"/>
                  <atom elementType="O"
                        id="a49"
                        x3="22.91586854"
                        xFract="0.43233961"
                        y3="6.21768144"
                        yFract="0.7829001"
                        z3="2.39210748"
                        zFract="0.1211557"/>
                  <atom elementType="O"
                        id="a50"
                        x3="24.52240301"
                        xFract="0.50661148"
                        y3="3.60990707"
                        yFract="0.45454188"
                        z3="2.33053781"
                        zFract="0.11803731"/>
                  <atom elementType="O"
                        id="a51"
                        x3="21.4022136"
                        xFract="0.11046321"
                        y3="3.54986099"
                        yFract="0.44698117"
                        z3="2.38126546"
                        zFract="0.12060657"/>
                  <atom elementType="O"
                        id="a52"
                        x3="27.54315782"
                        xFract="0.8243768"
                        y3="3.55020495"
                        yFract="0.44702448"
                        z3="2.33820297"
                        zFract="0.11842554"/>
                  <atom elementType="O"
                        id="a53"
                        x3="29.11355955"
                        xFract="0.81948449"
                        y3="0.88367312"
                        yFract="0.11126781"
                        z3="2.34624111"
                        zFract="0.11883266"/>
                  <atom elementType="O"
                        id="a54"
                        x3="22.90729546"
                        xFract="0.11287929"
                        y3="0.94239517"
                        yFract="0.1186618"
                        z3="2.37887813"
                        zFract="0.12048566"/>
                  <atom elementType="O"
                        id="a55"
                        x3="26.0429511"
                        xFract="0.47864966"
                        y3="0.94286719"
                        yFract="0.11872123"
                        z3="2.3557054"
                        zFract="0.119312"/>
                  <atom elementType="Ru"
                        id="a56"
                        x3="74.85274581"
                        xFract="0.21383971"
                        y3="2.67415446"
                        yFract="0.33671648"
                        z3="7.89933673"
                        zFract="0.4000864"/>
                  <atom elementType="C"
                        id="a57"
                        x3="93.00189092"
                        xFract="0.18788229"
                        y3="2.5027741"
                        yFract="0.3151371"
                        z3="9.84013996"
                        zFract="0.4983844"/>
                  <atom elementType="O"
                        id="a58"
                        x3="101.00113522"
                        xFract="0.56466702"
                        y3="2.62028349"
                        yFract="0.32993331"
                        z3="10.32955767"
                        zFract="0.52317248"/>
                  <atom elementType="H"
                        id="a59"
                        x3="103.00892608"
                        xFract="0.53499007"
                        y3="2.30844864"
                        yFract="0.29066859"
                        z3="10.55240586"
                        zFract="0.53445931"/>
                  <atom elementType="H"
                        id="a60"
                        x3="99.89543848"
                        xFract="0.45163783"
                        y3="0.91183704"
                        yFract="0.11481407"
                        z3="10.21754078"
                        zFract="0.51749903"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" 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="C19H2O14RuTi24">
                  <atomArray count="19 2 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>
