<?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">2026-03-02T14:00:46.000</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="81.0770273"
                        xFract="0.8624363"
                        y3="7.86427176"
                        yFract="0.99023073"
                        z3="8.24666301"
                        zFract="0.41767781"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="79.4719798"
                        xFract="0.03397692"
                        y3="0.26688931"
                        yFract="0.0336054"
                        z3="8.41709251"
                        zFract="0.42630974"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="80.95077152"
                        xFract="0.4062443"
                        y3="2.57836396"
                        yFract="0.32465501"
                        z3="8.35336099"
                        zFract="0.42308186"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="77.99835573"
                        xFract="0.18150494"
                        y3="2.68012442"
                        yFract="0.33746819"
                        z3="8.26499243"
                        zFract="0.41860616"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="79.5357669"
                        xFract="0.60456457"
                        y3="5.26096338"
                        yFract="0.66243484"
                        z3="8.17455488"
                        zFract="0.41402567"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="82.39989689"
                        xFract="0.92342692"
                        y3="5.28935814"
                        yFract="0.66601017"
                        z3="8.16992864"
                        zFract="0.41379136"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="56.53303298"
                        xFract="0.26820916"
                        y3="0.87071338"
                        yFract="0.10963598"
                        z3="5.79178433"
                        zFract="0.29334287"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="59.56667584"
                        xFract="0.61324079"
                        y3="0.89959482"
                        yFract="0.11327259"
                        z3="5.77970925"
                        zFract="0.29273129"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="62.65893599"
                        xFract="0.97024356"
                        y3="0.94929369"
                        yFract="0.11953043"
                        z3="5.76348001"
                        zFract="0.29190931"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="54.94013975"
                        xFract="0.40591951"
                        y3="3.57489312"
                        yFract="0.4501331"
                        z3="5.65440781"
                        zFract="0.28638501"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="58.05236576"
                        xFract="0.60842537"
                        y3="3.53473599"
                        yFract="0.44507671"
                        z3="5.78514795"
                        zFract="0.29300675"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="61.10027512"
                        xFract="0.97677287"
                        y3="3.54778939"
                        yFract="0.44672033"
                        z3="5.75092614"
                        zFract="0.29127348"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="53.44847033"
                        xFract="0.33677284"
                        y3="6.19906223"
                        yFract="0.78055567"
                        z3="5.72418397"
                        zFract="0.28991904"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="56.47429334"
                        xFract="0.59045249"
                        y3="6.15956491"
                        yFract="0.77558236"
                        z3="5.79599298"
                        zFract="0.29355603"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="59.59982459"
                        xFract="0.87304597"
                        y3="6.16525803"
                        yFract="0.77629921"
                        z3="5.85301328"
                        zFract="0.296444"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="30.53200975"
                        xFract="0.3932906"
                        y3="7.05876017"
                        yFract="0.88880464"
                        z3="3.28989086"
                        zFract="0.16662672"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="27.48187542"
                        xFract="0.12965892"
                        y3="7.11408942"
                        yFract="0.89577143"
                        z3="3.22615717"
                        zFract="0.16339873"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="33.57367676"
                        xFract="0.77652913"
                        y3="7.0716525"
                        yFract="0.89042798"
                        z3="3.2405048"
                        zFract="0.16412541"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="32.06166372"
                        xFract="0.4195929"
                        y3="4.42868121"
                        yFract="0.55763793"
                        z3="3.26547968"
                        zFract="0.16539034"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="29.02046129"
                        xFract="0.14389629"
                        y3="4.42100612"
                        yFract="0.55667152"
                        z3="3.21057515"
                        zFract="0.16260953"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="35.08834301"
                        xFract="0.85467018"
                        y3="4.46620339"
                        yFract="0.56236254"
                        z3="3.1655628"
                        zFract="0.16032974"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="33.5756941"
                        xFract="0.44090583"
                        y3="1.77287301"
                        yFract="0.22323152"
                        z3="3.24268968"
                        zFract="0.16423607"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="30.52040193"
                        xFract="0.08935744"
                        y3="1.79082956"
                        yFract="0.22549252"
                        z3="3.26167914"
                        zFract="0.16519785"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="36.66185595"
                        xFract="0.82027337"
                        y3="1.76519634"
                        yFract="0.22226491"
                        z3="3.20053252"
                        zFract="0.16210089"/>
                  <atom elementType="C"
                        id="a25"
                        x3="67.13850835"
                        xFract="0.44165749"
                        y3="7.16312738"
                        yFract="0.90194605"
                        z3="7.13400705"
                        zFract="0.3613239"/>
                  <atom elementType="C"
                        id="a26"
                        x3="64.18541546"
                        xFract="0.13758375"
                        y3="7.06325804"
                        yFract="0.88937099"
                        z3="7.11042078"
                        zFract="0.3601293"/>
                  <atom elementType="C"
                        id="a27"
                        x3="70.33397696"
                        xFract="0.84137927"
                        y3="7.06549788"
                        yFract="0.88965302"
                        z3="7.07812973"
                        zFract="0.35849382"/>
                  <atom elementType="C"
                        id="a28"
                        x3="68.7607956"
                        xFract="0.50956818"
                        y3="4.36346498"
                        yFract="0.54942622"
                        z3="7.0685428"
                        zFract="0.35800826"/>
                  <atom elementType="C"
                        id="a29"
                        x3="65.65895488"
                        xFract="0.20450673"
                        y3="4.45765692"
                        yFract="0.56128641"
                        z3="7.04202236"
                        zFract="0.35666505"/>
                  <atom elementType="C"
                        id="a30"
                        x3="71.81463646"
                        xFract="0.89800342"
                        y3="4.45385928"
                        yFract="0.56080823"
                        z3="7.0201398"
                        zFract="0.35555674"/>
                  <atom elementType="C"
                        id="a31"
                        x3="70.26797191"
                        xFract="0.48784134"
                        y3="1.76491781"
                        yFract="0.22222984"
                        z3="7.09042003"
                        zFract="0.3591163"/>
                  <atom elementType="C"
                        id="a32"
                        x3="67.19599812"
                        xFract="0.12293104"
                        y3="1.82308287"
                        yFract="0.2295537"
                        z3="7.12310654"
                        zFract="0.36077181"/>
                  <atom elementType="C"
                        id="a33"
                        x3="73.30523741"
                        xFract="0.94079039"
                        y3="1.84914328"
                        yFract="0.2328351"
                        z3="6.97709534"
                        zFract="0.35337662"/>
                  <atom elementType="C"
                        id="a34"
                        x3="45.86600161"
                        xFract="0.31437859"
                        y3="0.00470182"
                        yFract="0.00059203"
                        z3="4.56177412"
                        zFract="0.23104519"/>
                  <atom elementType="C"
                        id="a35"
                        x3="48.88123925"
                        xFract="0.66832608"
                        y3="0.01568731"
                        yFract="0.00197527"
                        z3="4.53797243"
                        zFract="0.22983968"/>
                  <atom elementType="C"
                        id="a36"
                        x3="51.90486298"
                        xFract="0.96639409"
                        y3="0.01687375"
                        yFract="0.00212466"
                        z3="4.5688421"
                        zFract="0.23140317"/>
                  <atom elementType="C"
                        id="a37"
                        x3="44.29117759"
                        xFract="0.33702365"
                        y3="2.69138375"
                        yFract="0.33888591"
                        z3="4.53722433"
                        zFract="0.22980179"/>
                  <atom elementType="C"
                        id="a38"
                        x3="47.35429273"
                        xFract="0.72011541"
                        y3="2.63855507"
                        yFract="0.33223398"
                        z3="4.48623051"
                        zFract="0.22721905"/>
                  <atom elementType="C"
                        id="a39"
                        x3="50.38939927"
                        xFract="0.99296533"
                        y3="2.63367217"
                        yFract="0.33161915"
                        z3="4.54248909"
                        zFract="0.23006844"/>
                  <atom elementType="C"
                        id="a40"
                        x3="42.77463785"
                        xFract="0.35868782"
                        y3="5.32383724"
                        yFract="0.67035161"
                        z3="4.51649186"
                        zFract="0.22875173"/>
                  <atom elementType="C"
                        id="a41"
                        x3="45.80525101"
                        xFract="0.66893409"
                        y3="5.33860838"
                        yFract="0.67221152"
                        z3="4.53708375"
                        zFract="0.22979467"/>
                  <atom elementType="C"
                        id="a42"
                        x3="48.84021678"
                        xFract="0.94063363"
                        y3="5.32174234"
                        yFract="0.67008783"
                        z3="4.59371273"
                        zFract="0.23266282"/>
                  <atom elementType="O"
                        id="a43"
                        x3="90.22825739"
                        xFract="0.71330451"
                        y3="6.15419089"
                        yFract="0.77490569"
                        z3="9.25817698"
                        zFract="0.46890907"/>
                  <atom elementType="O"
                        id="a44"
                        x3="96.20770119"
                        xFract="0.96304158"
                        y3="0.91505213"
                        yFract="0.1152189"
                        z3="9.32868722"
                        zFract="0.47248028"/>
                  <atom elementType="O"
                        id="a45"
                        x3="90.18704939"
                        xFract="0.36876774"
                        y3="0.99371393"
                        yFract="0.12512361"
                        z3="9.27292304"
                        zFract="0.46965593"/>
                  <atom elementType="O"
                        id="a46"
                        x3="88.59703705"
                        xFract="0.35223928"
                        y3="3.58286778"
                        yFract="0.45113723"
                        z3="9.27890944"
                        zFract="0.46995913"/>
                  <atom elementType="O"
                        id="a47"
                        x3="26.01020176"
                        xFract="0.88039002"
                        y3="6.21862477"
                        yFract="0.78301889"
                        z3="2.28450368"
                        zFract="0.11570577"/>
                  <atom elementType="O"
                        id="a48"
                        x3="19.86768172"
                        xFract="0.15960407"
                        y3="6.19013439"
                        yFract="0.77943152"
                        z3="2.33236253"
                        zFract="0.11812973"/>
                  <atom elementType="O"
                        id="a49"
                        x3="22.88727812"
                        xFract="0.4839374"
                        y3="6.2173069"
                        yFract="0.78285295"
                        z3="2.33883563"
                        zFract="0.11845758"/>
                  <atom elementType="O"
                        id="a50"
                        x3="24.45038098"
                        xFract="0.51449502"
                        y3="3.52477079"
                        yFract="0.44382194"
                        z3="2.31000612"
                        zFract="0.11699742"/>
                  <atom elementType="O"
                        id="a51"
                        x3="21.37452471"
                        xFract="0.17206264"
                        y3="3.61105137"
                        yFract="0.45468597"
                        z3="2.3221278"
                        zFract="0.11761136"/>
                  <atom elementType="O"
                        id="a52"
                        x3="27.41092749"
                        xFract="0.82274506"
                        y3="3.58188117"
                        yFract="0.451013"
                        z3="2.32769918"
                        zFract="0.11789354"/>
                  <atom elementType="O"
                        id="a53"
                        x3="28.97616492"
                        xFract="0.83498736"
                        y3="0.88422891"
                        yFract="0.11133779"
                        z3="2.31660715"
                        zFract="0.11733175"/>
                  <atom elementType="O"
                        id="a54"
                        x3="22.88319751"
                        xFract="0.17032718"
                        y3="0.94166284"
                        yFract="0.11856959"
                        z3="2.32036781"
                        zFract="0.11752222"/>
                  <atom elementType="O"
                        id="a55"
                        x3="25.96337864"
                        xFract="0.47812827"
                        y3="0.85713097"
                        yFract="0.10792575"
                        z3="2.34251533"
                        zFract="0.11864395"/>
                  <atom elementType="Ru"
                        id="a56"
                        x3="74.71266303"
                        xFract="0.26750053"
                        y3="2.75144437"
                        yFract="0.34644845"
                        z3="7.83698387"
                        zFract="0.39692834"/>
                  <atom elementType="C"
                        id="a57"
                        x3="77.09891319"
                        xFract="0.63902936"
                        y3="6.56130657"
                        yFract="0.82616771"
                        z3="7.96207978"
                        zFract="0.40326421"/>
                  <atom elementType="H"
                        id="a58"
                        x3="86.44924954"
                        xFract="0.56749448"
                        y3="6.33592935"
                        yFract="0.79778931"
                        z3="9.01017438"
                        zFract="0.45634821"/>
               </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="C19HO13RuTi24">
                  <atomArray count="19 1 13 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1686.0734999999993</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">403.0000</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="6">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Ti C O Ru C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">47.880 12.011 16.000 101.070 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.000 4.000 6.000 8.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">24 18 13 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">
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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">-524.30001619</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-524.30680693</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-524.30227977</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2848</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1597753E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">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>
               </crystal>
               <atomArray>
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                        x3="81.07682026"
                        xFract="0.86145433"
                        y3="7.86396469"
                        yFract="0.99019205"
                        z3="8.24757768"
                        zFract="0.41772414"/>
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                        id="a2"
                        x3="79.4714318"
                        xFract="0.03530534"
                        y3="0.26562065"
                        yFract="0.03344566"
                        z3="8.41566363"
                        zFract="0.42623738"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="80.94956618"
                        xFract="0.40828614"
                        y3="2.57728967"
                        yFract="0.32451974"
                        z3="8.35117996"
                        zFract="0.4229714"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="77.99647622"
                        xFract="0.18022505"
                        y3="2.67894984"
                        yFract="0.33732029"
                        z3="8.26596641"
                        zFract="0.4186555"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="79.53500122"
                        xFract="0.60264088"
                        y3="5.26011364"
                        yFract="0.66232784"
                        z3="8.17629351"
                        zFract="0.41411374"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="82.39910983"
                        xFract="0.92334338"
                        y3="5.28817261"
                        yFract="0.66586089"
                        z3="8.16985358"
                        zFract="0.41378757"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="56.53251004"
                        xFract="0.26805647"
                        y3="0.87065427"
                        yFract="0.10962854"
                        z3="5.79187368"
                        zFract="0.2933474"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="59.56634521"
                        xFract="0.61357497"
                        y3="0.89914096"
                        yFract="0.11321544"
                        z3="5.77932099"
                        zFract="0.29271163"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="62.6571055"
                        xFract="0.97349288"
                        y3="0.94691575"
                        yFract="0.11923101"
                        z3="5.75997766"
                        zFract="0.29173193"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="54.93932021"
                        xFract="0.40720612"
                        y3="3.57432607"
                        yFract="0.4500617"
                        z3="5.65303383"
                        zFract="0.28631543"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="58.05124199"
                        xFract="0.60711124"
                        y3="3.53424011"
                        yFract="0.44501427"
                        z3="5.78627708"
                        zFract="0.29306394"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="61.09988528"
                        xFract="0.97593412"
                        y3="3.54716501"
                        yFract="0.44664171"
                        z3="5.75166263"
                        zFract="0.29131079"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="53.44832338"
                        xFract="0.33495848"
                        y3="6.19907531"
                        yFract="0.78055731"
                        z3="5.72593479"
                        zFract="0.29000772"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="56.47363515"
                        xFract="0.59239218"
                        y3="6.16025566"
                        yFract="0.77566933"
                        z3="5.79407762"
                        zFract="0.29345903"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="59.59931263"
                        xFract="0.86938655"
                        y3="6.16505543"
                        yFract="0.77627369"
                        z3="5.85650773"
                        zFract="0.29662099"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="30.54493662"
                        xFract="0.40254174"
                        y3="7.04418481"
                        yFract="0.88696937"
                        z3="3.2813664"
                        zFract="0.16619498"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="27.48434143"
                        xFract="0.12986266"
                        y3="7.11389472"
                        yFract="0.8957469"
                        z3="3.22620861"
                        zFract="0.16340134"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="33.57734838"
                        xFract="0.77124854"
                        y3="7.0724804"
                        yFract="0.89053222"
                        z3="3.24608414"
                        zFract="0.164408"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="32.06234607"
                        xFract="0.41321779"
                        y3="4.42432167"
                        yFract="0.55708899"
                        z3="3.27148915"
                        zFract="0.16569471"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="29.01948079"
                        xFract="0.14411302"
                        y3="4.41904972"
                        yFract="0.55642517"
                        z3="3.21014024"
                        zFract="0.16258751"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="35.08719138"
                        xFract="0.85596967"
                        y3="4.46665913"
                        yFract="0.56241992"
                        z3="3.16420376"
                        zFract="0.16026091"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="33.57827317"
                        xFract="0.44364078"
                        y3="1.77063179"
                        yFract="0.22294931"
                        z3="3.24016433"
                        zFract="0.16410817"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="30.52034744"
                        xFract="0.08901718"
                        y3="1.79082129"
                        yFract="0.22549148"
                        z3="3.26200392"
                        zFract="0.1652143"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="36.66042047"
                        xFract="0.82302292"
                        y3="1.76403623"
                        yFract="0.22211883"
                        z3="3.19763315"
                        zFract="0.16195405"/>
                  <atom elementType="C"
                        id="a25"
                        x3="67.13555596"
                        xFract="0.44537884"
                        y3="7.15711133"
                        yFract="0.90118853"
                        z3="7.12970337"
                        zFract="0.36110593"/>
                  <atom elementType="C"
                        id="a26"
                        x3="64.18501665"
                        xFract="0.13745965"
                        y3="7.06273184"
                        yFract="0.88930472"
                        z3="7.11046685"
                        zFract="0.36013164"/>
                  <atom elementType="C"
                        id="a27"
                        x3="70.33441806"
                        xFract="0.83980626"
                        y3="7.06543175"
                        yFract="0.88964468"
                        z3="7.07970318"
                        zFract="0.35857352"/>
                  <atom elementType="C"
                        id="a28"
                        x3="68.76097689"
                        xFract="0.50827766"
                        y3="4.36301121"
                        yFract="0.54936908"
                        z3="7.06979001"
                        zFract="0.35807144"/>
                  <atom elementType="C"
                        id="a29"
                        x3="65.65921991"
                        xFract="0.20360714"
                        y3="4.4569933"
                        yFract="0.56120285"
                        z3="7.04288516"
                        zFract="0.35670876"/>
                  <atom elementType="C"
                        id="a30"
                        x3="71.81404926"
                        xFract="0.8985063"
                        y3="4.45360908"
                        yFract="0.56077672"
                        z3="7.01957257"
                        zFract="0.35552802"/>
                  <atom elementType="C"
                        id="a31"
                        x3="70.26759954"
                        xFract="0.48839051"
                        y3="1.76440841"
                        yFract="0.2221657"
                        z3="7.08981468"
                        zFract="0.35908565"/>
                  <atom elementType="C"
                        id="a32"
                        x3="67.19598385"
                        xFract="0.12275412"
                        y3="1.82234558"
                        yFract="0.22946086"
                        z3="7.12323189"
                        zFract="0.36077817"/>
                  <atom elementType="C"
                        id="a33"
                        x3="73.30442863"
                        xFract="0.94287568"
                        y3="1.84883473"
                        yFract="0.23279625"
                        z3="6.97496103"
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                  <atom elementType="C"
                        id="a34"
                        x3="45.86598155"
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                        y3="0.00332412"
                        yFract="0.00041856"
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                        id="a35"
                        x3="48.88104639"
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                        y3="0.01571718"
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                        y3="0.01610874"
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                        z3="4.5359607"
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                        y3="2.63859546"
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                        z3="4.48628633"
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                        id="a39"
                        x3="50.38939114"
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                        y3="2.63389114"
                        yFract="0.33164672"
                        z3="4.54267369"
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                  <atom elementType="C"
                        id="a40"
                        x3="42.77489803"
                        xFract="0.35780545"
                        y3="5.32338856"
                        yFract="0.67029511"
                        z3="4.5173506"
                        zFract="0.22879523"/>
                  <atom elementType="C"
                        id="a41"
                        x3="45.80515989"
                        xFract="0.66901305"
                        y3="5.33808384"
                        yFract="0.67214547"
                        z3="4.53696498"
                        zFract="0.22978866"/>
                  <atom elementType="C"
                        id="a42"
                        x3="48.84019548"
                        xFract="0.94106699"
                        y3="5.32133538"
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                        z3="4.59326367"
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                        id="a43"
                        x3="90.22840613"
                        xFract="0.71245963"
                        y3="6.15396935"
                        yFract="0.77487779"
                        z3="9.25900121"
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                        id="a44"
                        x3="96.2077921"
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                        id="a45"
                        x3="90.18691315"
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                        y3="0.99370406"
                        yFract="0.12512237"
                        z3="9.27256572"
                        zFract="0.46963784"/>
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                        id="a46"
                        x3="88.59673757"
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                        y3="3.58264107"
                        yFract="0.45110868"
                        z3="9.27841688"
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                  <atom elementType="O"
                        id="a47"
                        x3="26.01026254"
                        xFract="0.87958285"
                        y3="6.21854086"
                        yFract="0.78300832"
                        z3="2.28529045"
                        zFract="0.11574562"/>
                  <atom elementType="O"
                        id="a48"
                        x3="19.86757924"
                        xFract="0.16015456"
                        y3="6.19005941"
                        yFract="0.77942207"
                        z3="2.33181128"
                        zFract="0.11810181"/>
                  <atom elementType="O"
                        id="a49"
                        x3="22.88760098"
                        xFract="0.48456464"
                        y3="6.21710073"
                        yFract="0.78282698"
                        z3="2.33824678"
                        zFract="0.11842776"/>
                  <atom elementType="O"
                        id="a50"
                        x3="24.4505023"
                        xFract="0.51426546"
                        y3="3.52475102"
                        yFract="0.44381945"
                        z3="2.31024113"
                        zFract="0.11700933"/>
                  <atom elementType="O"
                        id="a51"
                        x3="21.37445946"
                        xFract="0.17192562"
                        y3="3.61101564"
                        yFract="0.45468147"
                        z3="2.32225199"
                        zFract="0.11761765"/>
                  <atom elementType="O"
                        id="a52"
                        x3="27.41073274"
                        xFract="0.82288274"
                        y3="3.58179334"
                        yFract="0.45100194"
                        z3="2.32753907"
                        zFract="0.11788543"/>
                  <atom elementType="O"
                        id="a53"
                        x3="28.97606754"
                        xFract="0.83432281"
                        y3="0.88413432"
                        yFract="0.11132588"
                        z3="2.31723768"
                        zFract="0.11736369"/>
                  <atom elementType="O"
                        id="a54"
                        x3="22.88338465"
                        xFract="0.17024884"
                        y3="0.94158871"
                        yFract="0.11856025"
                        z3="2.32045932"
                        zFract="0.11752686"/>
                  <atom elementType="O"
                        id="a55"
                        x3="25.9636043"
                        xFract="0.47799505"
                        y3="0.85676376"
                        yFract="0.10787951"
                        z3="2.34264637"
                        zFract="0.11865059"/>
                  <atom elementType="Ru"
                        id="a56"
                        x3="74.71146685"
                        xFract="0.26726945"
                        y3="2.74992337"
                        yFract="0.34625693"
                        z3="7.83698845"
                        zFract="0.39692858"/>
                  <atom elementType="C"
                        id="a57"
                        x3="77.09934194"
                        xFract="0.63935667"
                        y3="6.5641662"
                        yFract="0.82652777"
                        z3="7.96198177"
                        zFract="0.40325925"/>
                  <atom elementType="H"
                        id="a58"
                        x3="86.44783643"
                        xFract="0.56208467"
                        y3="6.3830612"
                        yFract="0.80372391"
                        z3="9.01817681"
                        zFract="0.45675353"/>
               </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="C19HO13RuTi24">
                  <atomArray count="19 1 13 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1686.0734999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
