<?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">2025-11-11T11:51:25.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077409</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        y3="0.14318272"
                        yFract="0.01802887"
                        z3="8.25767053"
                        zFract="0.41823532"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.54957147"
                        xFract="0.32745329"
                        y3="7.88511152"
                        yFract="0.99285477"
                        z3="8.2229332"
                        zFract="0.41647594"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.26079943"
                        xFract="0.68577554"
                        y3="0.0486411"
                        yFract="0.00612465"
                        z3="8.23608236"
                        zFract="0.41714192"/>
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                        id="a4"
                        x3="7.58380518"
                        xFract="0.99257601"
                        y3="2.6302594"
                        yFract="0.33118943"
                        z3="8.29843238"
                        zFract="0.42029983"/>
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                        id="a5"
                        x3="4.64371012"
                        xFract="0.68110025"
                        y3="2.77526097"
                        yFract="0.34944732"
                        z3="8.26079168"
                        zFract="0.4183934"/>
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                        id="a6"
                        x3="-2.90623091"
                        xFract="0.01482349"
                        y3="5.2691917"
                        yFract="0.66347091"
                        z3="8.31977474"
                        zFract="0.42138078"/>
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                        id="a7"
                        x3="-0.03694561"
                        xFract="0.33747639"
                        y3="5.42437076"
                        yFract="0.6830103"
                        z3="8.25783698"
                        zFract="0.41824375"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="2.99223229"
                        xFract="0.65713856"
                        y3="5.2551038"
                        yFract="0.66169703"
                        z3="8.21399032"
                        zFract="0.416023"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.50451155"
                        xFract="0.21718805"
                        y3="0.84386283"
                        yFract="0.10625509"
                        z3="5.76460543"
                        zFract="0.29196631"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.54064832"
                        xFract="0.55001986"
                        y3="0.87172557"
                        yFract="0.10976343"
                        z3="5.80188935"
                        zFract="0.29385467"/>
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                        id="a11"
                        x3="7.6202776"
                        xFract="0.88558214"
                        y3="0.86762709"
                        yFract="0.10924737"
                        z3="5.72726661"
                        zFract="0.29007517"/>
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                        id="a12"
                        x3="-0.03061281"
                        xFract="0.21789782"
                        y3="3.51405"
                        yFract="0.44247203"
                        z3="5.80272058"
                        zFract="0.29389677"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="3.03362269"
                        xFract="0.55182259"
                        y3="3.51060458"
                        yFract="0.4420382"
                        z3="5.75701205"
                        zFract="0.29158172"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="6.09040003"
                        xFract="0.88485636"
                        y3="3.50592468"
                        yFract="0.44144893"
                        z3="5.7385154"
                        zFract="0.2906449"/>
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                        id="a15"
                        x3="-1.55450797"
                        xFract="0.21760259"
                        y3="6.1488245"
                        yFract="0.77422998"
                        z3="5.74368223"
                        zFract="0.29090659"/>
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                        id="a16"
                        x3="1.49912229"
                        xFract="0.55058602"
                        y3="6.14879591"
                        yFract="0.77422638"
                        z3="5.74977131"
                        zFract="0.29121499"/>
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                        id="a17"
                        x3="4.58130224"
                        xFract="0.88702344"
                        y3="6.15418001"
                        yFract="0.77490432"
                        z3="5.7787645"
                        zFract="0.29268344"/>
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                        id="a18"
                        x3="3.05294441"
                        xFract="0.77550036"
                        y3="7.02997252"
                        yFract="0.88517984"
                        z3="3.1814787"
                        zFract="0.16113585"/>
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                        id="a19"
                        x3="-0.0031871"
                        xFract="0.44153797"
                        y3="7.01878387"
                        yFract="0.88377102"
                        z3="3.21611455"
                        zFract="0.16289009"/>
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                        id="a20"
                        x3="-3.05730987"
                        xFract="0.10919141"
                        y3="7.02978136"
                        yFract="0.88515577"
                        z3="3.17943755"
                        zFract="0.16103247"/>
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                        id="a21"
                        x3="4.56379848"
                        xFract="0.77449311"
                        y3="4.39709763"
                        yFract="0.55366108"
                        z3="3.22188949"
                        zFract="0.16318258"/>
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                        id="a22"
                        x3="1.52791504"
                        xFract="0.4425662"
                        y3="4.38316928"
                        yFract="0.55190729"
                        z3="3.18482196"
                        zFract="0.16130518"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="-1.53261605"
                        xFract="0.10865354"
                        y3="4.38039082"
                        yFract="0.55155744"
                        z3="3.18125243"
                        zFract="0.16112439"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="6.0941906"
                        xFract="0.77513673"
                        y3="1.7566038"
                        yFract="0.22118298"
                        z3="3.16099777"
                        zFract="0.16009853"/>
                  <atom elementType="Ti"
                        id="a25"
                        x3="3.05995468"
                        xFract="0.44254968"
                        y3="1.72933639"
                        yFract="0.2177496"
                        z3="3.1873569"
                        zFract="0.16143357"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="0.00257108"
                        xFract="0.10928104"
                        y3="1.73133575"
                        yFract="0.21800135"
                        z3="3.18580443"
                        zFract="0.16135494"/>
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                        xFract="0.77936149"
                        y3="7.080633"
                        yFract="0.89155876"
                        z3="7.06451639"
                        zFract="0.35780433"/>
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                        xFract="0.44555861"
                        y3="7.05143341"
                        yFract="0.88788209"
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                        y3="7.05221115"
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                        z3="7.06127836"
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                        yFract="0.55443971"
                        z3="7.06265215"
                        zFract="0.35770991"/>
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                        y3="4.49858155"
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                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
               </bondArray>
               <formula concise="C18O12RuTi26">
                  <atomArray count="18 12 1 26" elementType="C O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1753.7973999999992</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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">412.0000</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Ru</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 101.070</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 8.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 12 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-527.10661557</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-527.12651543</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-527.11324885</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2470</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3892562E-06</array>
                  </module>
               </property>
            </propertyList>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        z3="5.76136881"
                        zFract="0.29180239"/>
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                        y3="6.18865706"
                        yFract="0.77924549"
                        z3="2.22071543"
                        zFract="0.11247502"/>
                  <atom elementType="O"
                        id="a50"
                        x3="4.55500093"
                        xFract="0.88911712"
                        y3="6.23299105"
                        yFract="0.78482781"
                        z3="2.22222041"
                        zFract="0.11255124"/>
                  <atom elementType="O"
                        id="a51"
                        x3="6.14713758"
                        xFract="0.88912109"
                        y3="3.47539255"
                        yFract="0.43760447"
                        z3="2.2220702"
                        zFract="0.11254364"/>
                  <atom elementType="O"
                        id="a52"
                        x3="3.16928123"
                        xFract="0.5703824"
                        y3="3.57043606"
                        yFract="0.44957188"
                        z3="2.22009505"
                        zFract="0.1124436"/>
                  <atom elementType="O"
                        id="a53"
                        x3="-0.03018347"
                        xFract="0.22245107"
                        y3="3.58562895"
                        yFract="0.4514849"
                        z3="2.22212077"
                        zFract="0.1125462"/>
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                        id="a54"
                        x3="1.56161224"
                        xFract="0.22242788"
                        y3="0.82818958"
                        yFract="0.10428159"
                        z3="2.22216566"
                        zFract="0.11254847"/>
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                        id="a55"
                        x3="4.55486895"
                        xFract="0.55577211"
                        y3="0.9384621"
                        yFract="0.11816657"
                        z3="2.22224176"
                        zFract="0.11255232"/>
                  <atom elementType="O"
                        id="a56"
                        x3="7.70418345"
                        xFract="0.89792222"
                        y3="0.91830482"
                        yFract="0.11562846"
                        z3="2.2315543"
                        zFract="0.11302399"/>
                  <atom elementType="Ru"
                        id="a57"
                        x3="1.62324133"
                        xFract="0.34536521"
                        y3="2.67414653"
                        yFract="0.33671548"
                        z3="8.05198163"
                        zFract="0.40781758"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a57" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
               </bondArray>
               <formula concise="C18O12RuTi26">
                  <atomArray count="18 12 1 26" elementType="C O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1753.7973999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
