<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2026-02-25T11:04:38.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077496266254</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="7.91823955"
                        yFract="0.99702609"
                        z3="8.26101834"
                        zFract="0.41840488"/>
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                        id="a2"
                        x3="6.27506485"
                        xFract="0.69188635"
                        y3="0.122339"
                        yFract="0.01540433"
                        z3="8.25292722"
                        zFract="0.41799508"/>
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                        xFract="0.98783291"
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                        yFract="0.32032222"
                        z3="8.36365062"
                        zFract="0.42360301"/>
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                        z3="8.25654473"
                        zFract="0.4181783"/>
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                        y3="5.29224572"
                        yFract="0.66637376"
                        z3="8.1775392"
                        zFract="0.41417682"/>
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                        id="a6"
                        x3="-0.15058886"
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                        y3="5.34504526"
                        yFract="0.67302202"
                        z3="8.18270898"
                        zFract="0.41443866"/>
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                        x3="1.55506697"
                        xFract="0.22405348"
                        y3="0.86629127"
                        yFract="0.10907917"
                        z3="5.79972007"
                        zFract="0.2937448"/>
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                        id="a8"
                        x3="4.564875"
                        xFract="0.55174518"
                        y3="0.85809885"
                        yFract="0.10804762"
                        z3="5.71471155"
                        zFract="0.28943928"/>
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                        id="a9"
                        x3="7.66795366"
                        xFract="0.88821723"
                        y3="0.82784076"
                        yFract="0.10423767"
                        z3="5.74782533"
                        zFract="0.29111643"/>
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                        x3="-0.07576373"
                        xFract="0.21265856"
                        y3="3.50996073"
                        yFract="0.44195713"
                        z3="5.68614878"
                        zFract="0.28799263"/>
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                        xFract="0.55912457"
                        y3="3.53727548"
                        yFract="0.44539647"
                        z3="5.78525536"
                        zFract="0.29301219"/>
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                        xFract="0.88354846"
                        y3="3.49149083"
                        yFract="0.43963149"
                        z3="5.71194007"
                        zFract="0.28929891"/>
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                        x3="-1.58017517"
                        xFract="0.21520263"
                        y3="6.15609257"
                        yFract="0.77514514"
                        z3="5.71985982"
                        zFract="0.28970003"/>
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                        xFract="0.55855866"
                        y3="6.1619728"
                        yFract="0.77588555"
                        z3="5.84627917"
                        zFract="0.29610293"/>
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                        yFract="0.77959184"
                        z3="5.85199962"
                        zFract="0.29639266"/>
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                        xFract="0.77568086"
                        y3="7.08293916"
                        yFract="0.89184914"
                        z3="3.17658276"
                        zFract="0.16088788"/>
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                        xFract="0.44960024"
                        y3="7.10800024"
                        yFract="0.89500471"
                        z3="3.13279869"
                        zFract="0.1586703"/>
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                        xFract="0.10672635"
                        y3="7.09222922"
                        yFract="0.8930189"
                        z3="3.22085905"
                        zFract="0.16313039"/>
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                        xFract="0.7769835"
                        y3="4.4665935"
                        yFract="0.56241166"
                        z3="3.19001307"
                        zFract="0.1615681"/>
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                        xFract="0.44359578"
                        y3="4.45165018"
                        yFract="0.56053007"
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                        y3="4.47829725"
                        yFract="0.56388534"
                        z3="3.09442666"
                        zFract="0.15672683"/>
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                        y3="1.74441734"
                        yFract="0.21964852"
                        z3="3.14633917"
                        zFract="0.1593561"/>
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                        xFract="0.44580982"
                        y3="1.82421292"
                        yFract="0.22969599"
                        z3="3.12734142"
                        zFract="0.1583939"/>
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                        id="a24"
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                        xFract="0.1151338"
                        y3="1.78945236"
                        yFract="0.22531911"
                        z3="3.12415651"
                        zFract="0.15823259"/>
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                        xFract="0.77901959"
                        y3="7.08394213"
                        yFract="0.89197543"
                        z3="7.04050265"
                        zFract="0.35658808"/>
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                        y3="7.04818471"
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                        zFract="0.35708078"/>
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                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C19H2O13RuTi24">
                  <atomArray count="19 2 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">404.0000</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 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-527.61447729</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-527.61318910</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-527.61404789</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4105</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1012886E-05</array>
                  </module>
               </property>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.74407708723467</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        x3="3.01811344"
                        xFract="0.77298669"
                        y3="7.05091151"
                        yFract="0.88781637"
                        z3="3.2926078"
                        zFract="0.16676433"/>
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                        x3="0.00107264"
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                        y3="7.03603019"
                        yFract="0.88594258"
                        z3="3.18866794"
                        zFract="0.16149997"/>
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                        x3="-3.12035671"
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                        y3="7.03293494"
                        yFract="0.88555284"
                        z3="3.17902634"
                        zFract="0.16101165"/>
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                        y3="4.43239132"
                        yFract="0.55810508"
                        z3="3.24701559"
                        zFract="0.16445517"/>
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                        y3="4.4159901"
                        yFract="0.55603992"
                        z3="3.19656861"
                        zFract="0.16190013"/>
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                        y3="4.39898854"
                        yFract="0.55389917"
                        z3="3.1548473"
                        zFract="0.15978702"/>
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                        x3="6.09874173"
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                        y3="1.71617983"
                        yFract="0.21609299"
                        z3="3.17579904"
                        zFract="0.16084819"/>
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                        y3="1.7859912"
                        yFract="0.2248833"
                        z3="3.18497419"
                        zFract="0.16131289"/>
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                        y3="1.76281988"
                        yFract="0.22196568"
                        z3="3.16804639"
                        zFract="0.16045553"/>
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                        y3="7.08675326"
                        yFract="0.89232938"
                        z3="6.98258388"
                        zFract="0.35365461"/>
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                        y3="7.00027228"
                        yFract="0.88144012"
                        z3="7.07713102"
                        zFract="0.35844324"/>
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                        id="a27"
                        x3="-2.98232886"
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                        yFract="0.8827077"
                        z3="7.03647155"
                        zFract="0.35638392"/>
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                        y3="4.40325595"
                        yFract="0.5544365"
                        z3="7.04279519"
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                        y3="2.78389153"
                        yFract="0.35053404"
                        z3="10.59113533"
                        zFract="0.53642089"/>
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                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
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                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
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                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
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                  <bond atomRefs2="a9 a34" order="S"/>
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                  <bond atomRefs2="a10 a33" order="S"/>
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                  <bond atomRefs2="a10 a56" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
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                  <bond atomRefs2="a11 a42" order="S"/>
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                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C19H2O13RuTi24">
                  <atomArray count="19 2 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>
