<?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">2026-03-02T14:02:41.000</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="81.12109779"
                        xFract="0.82460167"
                        y3="7.86621879"
                        yFract="0.99047589"
                        z3="8.28827978"
                        zFract="0.41978562"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="79.68874479"
                        xFract="0.16870842"
                        y3="0.08625803"
                        yFract="0.01086119"
                        z3="8.29790857"
                        zFract="0.4202733"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="80.94925825"
                        xFract="0.41994384"
                        y3="2.55091905"
                        yFract="0.32119928"
                        z3="8.33818649"
                        zFract="0.4223133"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="78.06465203"
                        xFract="0.16231366"
                        y3="2.60070107"
                        yFract="0.32746759"
                        z3="8.28583862"
                        zFract="0.41966198"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="79.51241543"
                        xFract="0.57973869"
                        y3="5.26052499"
                        yFract="0.66237964"
                        z3="8.19621038"
                        zFract="0.41512248"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="82.36125358"
                        xFract="0.86952717"
                        y3="5.33676484"
                        yFract="0.67197939"
                        z3="8.22118743"
                        zFract="0.41638752"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="56.54505904"
                        xFract="0.29799815"
                        y3="0.80223876"
                        yFract="0.10101399"
                        z3="5.75987455"
                        zFract="0.2917267"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="59.57802022"
                        xFract="0.62471798"
                        y3="0.89714332"
                        yFract="0.11296391"
                        z3="5.76959337"
                        zFract="0.29221894"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="62.67783028"
                        xFract="0.96438159"
                        y3="0.85374266"
                        yFract="0.10749911"
                        z3="5.76533556"
                        zFract="0.29200329"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="54.98773855"
                        xFract="0.33990338"
                        y3="3.54248296"
                        yFract="0.44605217"
                        z3="5.7217201"
                        zFract="0.28979425"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="58.09782504"
                        xFract="0.59073482"
                        y3="3.52221399"
                        yFract="0.4435"
                        z3="5.80642141"
                        zFract="0.29408421"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="61.12250333"
                        xFract="0.98836379"
                        y3="3.54153089"
                        yFract="0.44593229"
                        z3="5.74162134"
                        zFract="0.29080221"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="53.45367192"
                        xFract="0.33289949"
                        y3="6.18685941"
                        yFract="0.77901915"
                        z3="5.72775784"
                        zFract="0.29010005"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="56.52571415"
                        xFract="0.57990237"
                        y3="6.20313418"
                        yFract="0.78106839"
                        z3="5.81438676"
                        zFract="0.29448764"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="59.5586992"
                        xFract="0.82706758"
                        y3="6.17494249"
                        yFract="0.77751863"
                        z3="5.89398836"
                        zFract="0.29851931"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="30.55617364"
                        xFract="0.41082015"
                        y3="7.03324894"
                        yFract="0.88559239"
                        z3="3.27383241"
                        zFract="0.16581339"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="27.5346562"
                        xFract="0.14159738"
                        y3="7.06965846"
                        yFract="0.8901769"
                        z3="3.21741766"
                        zFract="0.16295609"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="33.59420875"
                        xFract="0.79536788"
                        y3="7.04633863"
                        yFract="0.88724058"
                        z3="3.2227989"
                        zFract="0.16322864"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="32.0606647"
                        xFract="0.41412047"
                        y3="4.41258831"
                        yFract="0.55561159"
                        z3="3.2697134"
                        zFract="0.16560477"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="29.02953427"
                        xFract="0.08588638"
                        y3="4.39804907"
                        yFract="0.55378088"
                        z3="3.26658653"
                        zFract="0.1654464"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="35.09696532"
                        xFract="0.83180965"
                        y3="4.43674561"
                        yFract="0.55865336"
                        z3="3.18692076"
                        zFract="0.16141148"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="33.61425886"
                        xFract="0.45033634"
                        y3="1.76307117"
                        yFract="0.22199732"
                        z3="3.23700398"
                        zFract="0.1639481"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="30.53395143"
                        xFract="0.13143482"
                        y3="1.78159794"
                        yFract="0.22433012"
                        z3="3.22160182"
                        zFract="0.16316801"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="36.67565169"
                        xFract="0.81185711"
                        y3="1.76699326"
                        yFract="0.22249117"
                        z3="3.21029735"
                        zFract="0.16259546"/>
                  <atom elementType="C"
                        id="a25"
                        x3="67.13777401"
                        xFract="0.62675266"
                        y3="7.09732202"
                        yFract="0.89366016"
                        z3="6.94976302"
                        zFract="0.35199229"/>
                  <atom elementType="C"
                        id="a26"
                        x3="64.18799419"
                        xFract="0.13106624"
                        y3="7.04457339"
                        yFract="0.88701831"
                        z3="7.11589245"
                        zFract="0.36040643"/>
                  <atom elementType="C"
                        id="a27"
                        x3="70.33067802"
                        xFract="0.84187675"
                        y3="7.04679234"
                        yFract="0.88729771"
                        z3="7.0761494"
                        zFract="0.35839352"/>
                  <atom elementType="C"
                        id="a28"
                        x3="68.82260085"
                        xFract="0.52765621"
                        y3="4.42554934"
                        yFract="0.55724358"
                        z3="7.06130245"
                        zFract="0.35764155"/>
                  <atom elementType="C"
                        id="a29"
                        x3="65.71184192"
                        xFract="0.0945549"
                        y3="4.47680887"
                        yFract="0.56369793"
                        z3="7.1558132"
                        zFract="0.36242834"/>
                  <atom elementType="C"
                        id="a30"
                        x3="71.83230559"
                        xFract="0.86647682"
                        y3="4.44505041"
                        yFract="0.55969906"
                        z3="7.05215679"
                        zFract="0.35717834"/>
                  <atom elementType="C"
                        id="a31"
                        x3="70.33159981"
                        xFract="0.51659328"
                        y3="1.80645707"
                        yFract="0.22746026"
                        z3="7.07173621"
                        zFract="0.35817"/>
                  <atom elementType="C"
                        id="a32"
                        x3="67.25455225"
                        xFract="0.17639493"
                        y3="1.72176017"
                        yFract="0.21679564"
                        z3="7.07108149"
                        zFract="0.35813684"/>
                  <atom elementType="C"
                        id="a33"
                        x3="73.38338355"
                        xFract="0.90937721"
                        y3="1.75407583"
                        yFract="0.22086467"
                        z3="7.01013488"
                        zFract="0.35505001"/>
                  <atom elementType="C"
                        id="a34"
                        x3="41.27848991"
                        xFract="0.33433434"
                        y3="7.93797983"
                        yFract="0.99951169"
                        z3="4.5415858"
                        zFract="0.23002269"/>
                  <atom elementType="C"
                        id="a35"
                        x3="44.30622899"
                        xFract="0.65029235"
                        y3="7.93608864"
                        yFract="0.99927356"
                        z3="4.55529312"
                        zFract="0.23071694"/>
                  <atom elementType="C"
                        id="a36"
                        x3="51.90524679"
                        xFract="0.98431745"
                        y3="0.00586919"
                        yFract="0.00073902"
                        z3="4.55076561"
                        zFract="0.23048763"/>
                  <atom elementType="C"
                        id="a37"
                        x3="44.30128965"
                        xFract="0.32330045"
                        y3="2.69209057"
                        yFract="0.33897491"
                        z3="4.55169615"
                        zFract="0.23053476"/>
                  <atom elementType="C"
                        id="a38"
                        x3="47.36154285"
                        xFract="0.69857946"
                        y3="2.63202988"
                        yFract="0.33141236"
                        z3="4.50755885"
                        zFract="0.22829929"/>
                  <atom elementType="C"
                        id="a39"
                        x3="50.39982271"
                        xFract="0.97297289"
                        y3="2.63068659"
                        yFract="0.33124322"
                        z3="4.56286893"
                        zFract="0.23110064"/>
                  <atom elementType="C"
                        id="a40"
                        x3="42.7826225"
                        xFract="0.35007261"
                        y3="5.31619487"
                        yFract="0.66938932"
                        z3="4.52525527"
                        zFract="0.22919558"/>
                  <atom elementType="C"
                        id="a41"
                        x3="45.81210899"
                        xFract="0.64660937"
                        y3="5.31567722"
                        yFract="0.66932414"
                        z3="4.55813291"
                        zFract="0.23086077"/>
                  <atom elementType="C"
                        id="a42"
                        x3="48.88786714"
                        xFract="0.97573626"
                        y3="5.24578339"
                        yFract="0.66052345"
                        z3="4.55995371"
                        zFract="0.23095299"/>
                  <atom elementType="O"
                        id="a43"
                        x3="90.17074437"
                        xFract="0.67575106"
                        y3="6.1303272"
                        yFract="0.77190089"
                        z3="9.28715832"
                        zFract="0.47037692"/>
                  <atom elementType="O"
                        id="a44"
                        x3="87.14521984"
                        xFract="0.04684422"
                        y3="0.88290325"
                        yFract="0.11117087"
                        z3="9.25662075"
                        zFract="0.46883025"/>
                  <atom elementType="O"
                        id="a45"
                        x3="90.21132322"
                        xFract="0.39505805"
                        y3="0.97740358"
                        yFract="0.12306989"
                        z3="9.24891404"
                        zFract="0.46843992"/>
                  <atom elementType="O"
                        id="a46"
                        x3="88.65197545"
                        xFract="0.37702104"
                        y3="3.48992493"
                        yFract="0.43943432"
                        z3="9.2549275"
                        zFract="0.46874449"/>
                  <atom elementType="O"
                        id="a47"
                        x3="26.01603335"
                        xFract="0.86537634"
                        y3="6.21810665"
                        yFract="0.78295365"
                        z3="2.29970208"
                        zFract="0.11647554"/>
                  <atom elementType="O"
                        id="a48"
                        x3="19.87334743"
                        xFract="0.15353851"
                        y3="6.18923275"
                        yFract="0.77931799"
                        z3="2.33881154"
                        zFract="0.11845636"/>
                  <atom elementType="O"
                        id="a49"
                        x3="22.89255222"
                        xFract="0.48477647"
                        y3="6.21616303"
                        yFract="0.78270892"
                        z3="2.33850867"
                        zFract="0.11844102"/>
                  <atom elementType="O"
                        id="a50"
                        x3="24.45060909"
                        xFract="0.51541162"
                        y3="3.52361835"
                        yFract="0.44367683"
                        z3="2.30906768"
                        zFract="0.11694989"/>
                  <atom elementType="O"
                        id="a51"
                        x3="21.37882018"
                        xFract="0.165131"
                        y3="3.54833174"
                        yFract="0.44678862"
                        z3="2.32548666"
                        zFract="0.11778148"/>
                  <atom elementType="O"
                        id="a52"
                        x3="27.41684493"
                        xFract="0.80950716"
                        y3="3.57957064"
                        yFract="0.45072207"
                        z3="2.34106868"
                        zFract="0.11857068"/>
                  <atom elementType="O"
                        id="a53"
                        x3="29.07141919"
                        xFract="0.85786886"
                        y3="0.86952424"
                        yFract="0.10948625"
                        z3="2.30354664"
                        zFract="0.11667026"/>
                  <atom elementType="O"
                        id="a54"
                        x3="22.88894179"
                        xFract="0.15731108"
                        y3="0.94050706"
                        yFract="0.11842406"
                        z3="2.33357383"
                        zFract="0.11819108"/>
                  <atom elementType="O"
                        id="a55"
                        x3="25.96705557"
                        xFract="0.48139674"
                        y3="0.88354281"
                        yFract="0.1112514"
                        z3="2.34134293"
                        zFract="0.11858457"/>
                  <atom elementType="Ru"
                        id="a56"
                        x3="74.85604721"
                        xFract="0.25375079"
                        y3="2.57770757"
                        yFract="0.32457236"
                        z3="7.85493657"
                        zFract="0.39783761"/>
                  <atom elementType="C"
                        id="a57"
                        x3="84.52315953"
                        xFract="0.73982994"
                        y3="4.4563566"
                        yFract="0.56112268"
                        z3="8.52289371"
                        zFract="0.43166837"/>
                  <atom elementType="O"
                        id="a58"
                        x3="94.05874424"
                        xFract="0.96632423"
                        y3="5.29093563"
                        yFract="0.6662088"
                        z3="9.36554981"
                        zFract="0.4743473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a57" 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="C19O14RuTi24">
                  <atomArray count="19 14 1 24" elementType="C 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">408.0000</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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">Ti C O Ru C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">47.880 12.011 16.000 101.070 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.000 4.000 6.000 8.000 4.000 6.000</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">-527.61641571</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-527.59969385</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-527.61084176</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4884</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7708068E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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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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                        yFract="0.99033318"
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                        zFract="0.4196813"/>
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                        z3="5.76804325"
                        zFract="0.29214044"/>
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                        z3="5.76539088"
                        zFract="0.2920061"/>
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                        z3="5.80741854"
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                        y3="7.03298691"
                        yFract="0.88555939"
                        z3="3.27474401"
                        zFract="0.16585956"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="27.53460292"
                        xFract="0.14180419"
                        y3="7.06938771"
                        yFract="0.8901428"
                        z3="3.21719409"
                        zFract="0.16294477"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="33.594266"
                        xFract="0.79509517"
                        y3="7.04667819"
                        yFract="0.88728333"
                        z3="3.2230911"
                        zFract="0.16324344"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="32.06041284"
                        xFract="0.41429268"
                        y3="4.41271353"
                        yFract="0.55562735"
                        z3="3.26952667"
                        zFract="0.16559532"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="29.02911058"
                        xFract="0.08419429"
                        y3="4.39806315"
                        yFract="0.55378265"
                        z3="3.26818911"
                        zFract="0.16552757"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="35.09717273"
                        xFract="0.83146903"
                        y3="4.43671825"
                        yFract="0.55864991"
                        z3="3.18727249"
                        zFract="0.1614293"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="33.61626246"
                        xFract="0.45274488"
                        y3="1.76218204"
                        yFract="0.22188536"
                        z3="3.23481806"
                        zFract="0.16383739"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="30.53417813"
                        xFract="0.13147604"
                        y3="1.78200441"
                        yFract="0.2243813"
                        z3="3.2216106"
                        zFract="0.16316846"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="36.67655441"
                        xFract="0.81131432"
                        y3="1.76793391"
                        yFract="0.22260961"
                        z3="3.21097893"
                        zFract="0.16262998"/>
                  <atom elementType="C"
                        id="a25"
                        x3="67.13795929"
                        xFract="0.62620318"
                        y3="7.09726958"
                        yFract="0.89365355"
                        z3="6.95031407"
                        zFract="0.35202021"/>
                  <atom elementType="C"
                        id="a26"
                        x3="64.1862306"
                        xFract="0.13499792"
                        y3="7.04443678"
                        yFract="0.8870011"
                        z3="7.11187048"
                        zFract="0.36020273"/>
                  <atom elementType="C"
                        id="a27"
                        x3="70.33085279"
                        xFract="0.84159054"
                        y3="7.04705749"
                        yFract="0.88733109"
                        z3="7.07646257"
                        zFract="0.35840939"/>
                  <atom elementType="C"
                        id="a28"
                        x3="68.82249204"
                        xFract="0.52798815"
                        y3="4.42570975"
                        yFract="0.55726377"
                        z3="7.06097752"
                        zFract="0.3576251"/>
                  <atom elementType="C"
                        id="a29"
                        x3="65.71198887"
                        xFract="0.09393645"
                        y3="4.47699825"
                        yFract="0.56372177"
                        z3="7.15644212"
                        zFract="0.3624602"/>
                  <atom elementType="C"
                        id="a30"
                        x3="71.83195064"
                        xFract="0.86695094"
                        y3="4.44496757"
                        yFract="0.55968862"
                        z3="7.05165246"
                        zFract="0.3571528"/>
                  <atom elementType="C"
                        id="a31"
                        x3="70.33128991"
                        xFract="0.51783017"
                        y3="1.80588128"
                        yFract="0.22738776"
                        z3="7.07046413"
                        zFract="0.35810558"/>
                  <atom elementType="C"
                        id="a32"
                        x3="67.25451959"
                        xFract="0.17661702"
                        y3="1.72162116"
                        yFract="0.21677813"
                        z3="7.07085322"
                        zFract="0.35812529"/>
                  <atom elementType="C"
                        id="a33"
                        x3="73.38352726"
                        xFract="0.90899684"
                        y3="1.75419823"
                        yFract="0.22088008"
                        z3="7.01052763"
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                  <atom elementType="C"
                        id="a34"
                        x3="45.86387288"
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                        y3="0.00013618"
                        yFract="0.00001715"
                        z3="4.54267357"
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                        id="a35"
                        x3="44.30619168"
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                        y3="7.93638546"
                        yFract="0.99931092"
                        z3="4.55505423"
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                        id="a36"
                        x3="51.90528927"
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                        y3="0.00622972"
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                        z3="4.55066377"
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                        id="a37"
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                        id="a38"
                        x3="47.36164318"
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                        y3="2.63223218"
                        yFract="0.33143783"
                        z3="4.50771366"
                        zFract="0.22830714"/>
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                        id="a39"
                        x3="50.39965126"
                        xFract="0.97343394"
                        y3="2.63088537"
                        yFract="0.33126825"
                        z3="4.56241409"
                        zFract="0.23107761"/>
                  <atom elementType="C"
                        id="a40"
                        x3="42.78255176"
                        xFract="0.35017361"
                        y3="5.31637889"
                        yFract="0.66941248"
                        z3="4.52516064"
                        zFract="0.22919079"/>
                  <atom elementType="C"
                        id="a41"
                        x3="45.81229688"
                        xFract="0.64631798"
                        y3="5.31553862"
                        yFract="0.66930668"
                        z3="4.55842783"
                        zFract="0.23087571"/>
                  <atom elementType="C"
                        id="a42"
                        x3="48.88795375"
                        xFract="0.97549447"
                        y3="5.24864632"
                        yFract="0.66088393"
                        z3="4.5603735"
                        zFract="0.23097426"/>
                  <atom elementType="O"
                        id="a43"
                        x3="90.17067212"
                        xFract="0.67597614"
                        y3="6.13041012"
                        yFract="0.77191132"
                        z3="9.28693647"
                        zFract="0.47036569"/>
                  <atom elementType="O"
                        id="a44"
                        x3="87.14525511"
                        xFract="0.04665907"
                        y3="0.88269646"
                        yFract="0.11114483"
                        z3="9.25679181"
                        zFract="0.46883892"/>
                  <atom elementType="O"
                        id="a45"
                        x3="90.21156974"
                        xFract="0.39467253"
                        y3="0.97718267"
                        yFract="0.12304207"
                        z3="9.24930165"
                        zFract="0.46845956"/>
                  <atom elementType="O"
                        id="a46"
                        x3="88.65194354"
                        xFract="0.37745772"
                        y3="3.48992671"
                        yFract="0.43943454"
                        z3="9.25449903"
                        zFract="0.4687228"/>
                  <atom elementType="O"
                        id="a47"
                        x3="26.01603394"
                        xFract="0.86525979"
                        y3="6.21795631"
                        yFract="0.78293471"
                        z3="2.29980628"
                        zFract="0.11648082"/>
                  <atom elementType="O"
                        id="a48"
                        x3="19.87332116"
                        xFract="0.15355358"
                        y3="6.18922632"
                        yFract="0.77931717"
                        z3="2.33879365"
                        zFract="0.11845546"/>
                  <atom elementType="O"
                        id="a49"
                        x3="22.89246586"
                        xFract="0.4843551"
                        y3="6.21617778"
                        yFract="0.78271077"
                        z3="2.33891043"
                        zFract="0.11846137"/>
                  <atom elementType="O"
                        id="a50"
                        x3="24.45058489"
                        xFract="0.51533498"
                        y3="3.52373988"
                        yFract="0.44369213"
                        z3="2.30914708"
                        zFract="0.11695391"/>
                  <atom elementType="O"
                        id="a51"
                        x3="21.37885502"
                        xFract="0.16447045"
                        y3="3.54834778"
                        yFract="0.44679063"
                        z3="2.32613414"
                        zFract="0.11781428"/>
                  <atom elementType="O"
                        id="a52"
                        x3="27.41655941"
                        xFract="0.80947944"
                        y3="3.57947873"
                        yFract="0.45071049"
                        z3="2.34105966"
                        zFract="0.11857023"/>
                  <atom elementType="O"
                        id="a53"
                        x3="29.07146353"
                        xFract="0.85781039"
                        y3="0.86950338"
                        yFract="0.10948362"
                        z3="2.30360689"
                        zFract="0.11667331"/>
                  <atom elementType="O"
                        id="a54"
                        x3="22.88887683"
                        xFract="0.15717656"
                        y3="0.94051572"
                        yFract="0.11842515"
                        z3="2.33369833"
                        zFract="0.11819739"/>
                  <atom elementType="O"
                        id="a55"
                        x3="25.96715465"
                        xFract="0.48142031"
                        y3="0.88363302"
                        yFract="0.11126276"
                        z3="2.34133597"
                        zFract="0.11858422"/>
                  <atom elementType="Ru"
                        id="a56"
                        x3="74.85613946"
                        xFract="0.25324184"
                        y3="2.57790091"
                        yFract="0.3245967"
                        z3="7.85545335"
                        zFract="0.39786379"/>
                  <atom elementType="C"
                        id="a57"
                        x3="84.52326338"
                        xFract="0.73886273"
                        y3="4.45704922"
                        yFract="0.56120989"
                        z3="8.52388826"
                        zFract="0.43171875"/>
                  <atom elementType="O"
                        id="a58"
                        x3="94.05967531"
                        xFract="0.96472329"
                        y3="5.2904983"
                        yFract="0.66615373"
                        z3="9.36717963"
                        zFract="0.47442986"/>
               </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="a6 a57" 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="C19O14RuTi24">
                  <atomArray count="19 14 1 24" elementType="C O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.0728999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
