<?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">2025-10-19T20:50:01.000</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>
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                        y3="0.02782366"
                        yFract="0.00350342"
                        z3="8.33990146"
                        zFract="0.42240016"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.09415548"
                        xFract="0.33891062"
                        y3="0.02392548"
                        yFract="0.00301258"
                        z3="8.34522051"
                        zFract="0.42266956"/>
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                        id="a3"
                        x3="6.15948144"
                        xFract="0.67490911"
                        y3="0.05152971"
                        yFract="0.00648837"
                        z3="8.24027403"
                        zFract="0.41735422"/>
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                        y3="2.7034028"
                        yFract="0.34039929"
                        z3="8.30431789"
                        zFract="0.42059792"/>
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                        xFract="0.67538425"
                        y3="2.71407578"
                        yFract="0.34174318"
                        z3="8.35533955"
                        zFract="0.42318207"/>
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                        id="a6"
                        x3="-3.01795229"
                        xFract="0.00610638"
                        y3="5.3242387"
                        yFract="0.67040216"
                        z3="8.18142226"
                        zFract="0.41437349"/>
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                        x3="0.02859604"
                        xFract="0.340218"
                        y3="5.35439624"
                        yFract="0.67419945"
                        z3="8.34938513"
                        zFract="0.42288049"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.0997646"
                        xFract="0.67524426"
                        y3="5.35643817"
                        yFract="0.67445656"
                        z3="8.34818785"
                        zFract="0.42281985"/>
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                        id="a9"
                        x3="1.49666062"
                        xFract="0.21570971"
                        y3="0.8339795"
                        yFract="0.10501063"
                        z3="5.67702919"
                        zFract="0.28753074"/>
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                        id="a10"
                        x3="4.5817621"
                        xFract="0.5521001"
                        y3="0.83355636"
                        yFract="0.10495735"
                        z3="5.7052879"
                        zFract="0.28896199"/>
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                        id="a11"
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                        xFract="0.88215614"
                        y3="0.83955834"
                        yFract="0.10571309"
                        z3="5.68345687"
                        zFract="0.28785629"/>
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                        id="a12"
                        x3="-0.04155776"
                        xFract="0.21544605"
                        y3="3.49406399"
                        yFract="0.43995549"
                        z3="5.67865176"
                        zFract="0.28761292"/>
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                        id="a13"
                        x3="3.06130265"
                        xFract="0.55465003"
                        y3="3.50757174"
                        yFract="0.44165632"
                        z3="5.70401421"
                        zFract="0.28889748"/>
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                        id="a14"
                        x3="6.09452367"
                        xFract="0.88451357"
                        y3="3.49333755"
                        yFract="0.43986402"
                        z3="5.71966751"
                        zFract="0.28969029"/>
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                        x3="-1.5301994"
                        xFract="0.22061615"
                        y3="6.15458735"
                        yFract="0.77495561"
                        z3="5.71016942"
                        zFract="0.28920923"/>
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                        id="a16"
                        x3="1.50398727"
                        xFract="0.55009631"
                        y3="6.1325911"
                        yFract="0.77218595"
                        z3="5.71753476"
                        zFract="0.28958227"/>
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                        id="a17"
                        x3="4.56545146"
                        xFract="0.88559348"
                        y3="6.1589213"
                        yFract="0.77550132"
                        z3="5.72425485"
                        zFract="0.28992263"/>
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                        id="a18"
                        x3="3.0278242"
                        xFract="0.77145412"
                        y3="7.00921266"
                        yFract="0.88256586"
                        z3="3.24778721"
                        zFract="0.16449425"/>
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                        id="a19"
                        x3="-0.03511248"
                        xFract="0.43725409"
                        y3="7.00603632"
                        yFract="0.88216591"
                        z3="3.24766183"
                        zFract="0.1644879"/>
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                        id="a20"
                        x3="-3.08894588"
                        xFract="0.10422422"
                        y3="7.00567909"
                        yFract="0.88212093"
                        z3="3.25550852"
                        zFract="0.16488532"/>
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                        xFract="0.77124101"
                        y3="4.37198087"
                        yFract="0.5504985"
                        z3="3.26595472"
                        zFract="0.1654144"/>
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                        xFract="0.43815702"
                        y3="4.36242022"
                        yFract="0.54929467"
                        z3="3.25113422"
                        zFract="0.16466377"/>
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                        id="a23"
                        x3="-1.56905527"
                        xFract="0.10423763"
                        y3="4.37336434"
                        yFract="0.5506727"
                        z3="3.2640348"
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                        xFract="0.7715181"
                        y3="1.71816719"
                        yFract="0.21634323"
                        z3="3.24746163"
                        zFract="0.16447776"/>
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                        id="a25"
                        x3="3.02735504"
                        xFract="0.43818996"
                        y3="1.71655206"
                        yFract="0.21613986"
                        z3="3.25205982"
                        zFract="0.16471065"/>
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                        id="a26"
                        x3="-0.02977527"
                        xFract="0.10481575"
                        y3="1.71643587"
                        yFract="0.21612523"
                        z3="3.24793647"
                        zFract="0.16450181"/>
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                        zFract="0.35608684"/>
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                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18O18RuTi26">
                  <atomArray count="18 18 1 26" elementType="C O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1849.7937999999988</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">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">448.0000</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 18 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">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-584.17754192</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-584.14117053</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-584.16541812</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4517</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5112065E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">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>
               </crystal>
               <atomArray>
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                        x3="0.04396192"
                        xFract="0.00796611"
                        y3="0.05038716"
                        yFract="0.00634451"
                        z3="8.38905182"
                        zFract="0.42488954"/>
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                        id="a2"
                        x3="3.0742388"
                        xFract="0.33723541"
                        y3="0.03181379"
                        yFract="0.00400584"
                        z3="8.4063607"
                        zFract="0.4257662"/>
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                        id="a3"
                        x3="6.14802911"
                        xFract="0.67408065"
                        y3="0.0582071"
                        yFract="0.00732915"
                        z3="8.35998641"
                        zFract="0.42341743"/>
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                        id="a4"
                        x3="-1.49003065"
                        xFract="0.00838317"
                        y3="2.71396453"
                        yFract="0.34172917"
                        z3="8.37343172"
                        zFract="0.42409841"/>
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                        id="a5"
                        x3="4.62398053"
                        xFract="0.67478097"
                        y3="2.70906026"
                        yFract="0.34111165"
                        z3="8.37380823"
                        zFract="0.42411748"/>
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                        id="a6"
                        x3="-3.02903998"
                        xFract="0.00634644"
                        y3="5.34725608"
                        yFract="0.67330039"
                        z3="8.34173511"
                        zFract="0.42249304"/>
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                        id="a7"
                        x3="0.02533459"
                        xFract="0.33930026"
                        y3="5.34546822"
                        yFract="0.67307527"
                        z3="8.38602264"
                        zFract="0.42473612"/>
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                        id="a8"
                        x3="3.09606412"
                        xFract="0.67245481"
                        y3="5.31854109"
                        yFract="0.66968474"
                        z3="8.38609802"
                        zFract="0.42473994"/>
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                        id="a9"
                        x3="1.50403929"
                        xFract="0.21816378"
                        y3="0.8601791"
                        yFract="0.10830955"
                        z3="5.74247244"
                        zFract="0.29084532"/>
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                        id="a10"
                        x3="4.53438851"
                        xFract="0.54952666"
                        y3="0.87473429"
                        yFract="0.11014227"
                        z3="5.77469663"
                        zFract="0.29247742"/>
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                        id="a11"
                        x3="7.64254762"
                        xFract="0.88775854"
                        y3="0.86362415"
                        yFract="0.10874334"
                        z3="5.77888484"
                        zFract="0.29268954"/>
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                        id="a12"
                        x3="-0.02560216"
                        xFract="0.21778792"
                        y3="3.50362563"
                        yFract="0.44115944"
                        z3="5.73839624"
                        zFract="0.29063887"/>
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                        id="a13"
                        x3="3.03255924"
                        xFract="0.55180285"
                        y3="3.51213317"
                        yFract="0.44223067"
                        z3="5.73181554"
                        zFract="0.29030557"/>
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                        id="a14"
                        x3="6.08802611"
                        xFract="0.88440006"
                        y3="3.50278925"
                        yFract="0.44105413"
                        z3="5.74655497"
                        zFract="0.29105209"/>
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                        id="a15"
                        x3="-1.54366025"
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                        y3="6.15661604"
                        yFract="0.77521104"
                        z3="5.75615258"
                        zFract="0.2915382"/>
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                        id="a16"
                        x3="1.50278034"
                        xFract="0.54983349"
                        y3="6.13050718"
                        yFract="0.77192354"
                        z3="5.77037148"
                        zFract="0.29225836"/>
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                        id="a17"
                        x3="4.5577858"
                        xFract="0.88509399"
                        y3="6.16426518"
                        yFract="0.77617419"
                        z3="5.75417175"
                        zFract="0.29143787"/>
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                        id="a18"
                        x3="3.04161179"
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                        y3="7.08500664"
                        yFract="0.89210946"
                        z3="3.14523426"
                        zFract="0.15930014"/>
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                        id="a19"
                        x3="0.01541396"
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                        y3="7.01157142"
                        yFract="0.88286285"
                        z3="3.17999568"
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                        id="a20"
                        x3="-3.02334443"
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                        y3="7.01493713"
                        yFract="0.88328665"
                        z3="3.12400028"
                        zFract="0.15822468"/>
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                        id="a21"
                        x3="4.56162774"
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                        y3="4.43456811"
                        yFract="0.55837917"
                        z3="3.11910661"
                        zFract="0.15797683"/>
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                        id="a22"
                        x3="1.5229245"
                        xFract="0.44194829"
                        y3="4.38199866"
                        yFract="0.55175989"
                        z3="3.11769198"
                        zFract="0.15790518"/>
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                        id="a23"
                        x3="-1.56013064"
                        xFract="0.10478911"
                        y3="4.36666598"
                        yFract="0.54982927"
                        z3="3.12455424"
                        zFract="0.15825274"/>
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                        id="a24"
                        x3="6.11072792"
                        xFract="0.77558104"
                        y3="1.73501812"
                        yFract="0.21846501"
                        z3="3.1782666"
                        zFract="0.16097317"/>
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                        id="a25"
                        x3="3.09071477"
                        xFract="0.44530229"
                        y3="1.71978025"
                        yFract="0.21654634"
                        z3="3.12213791"
                        zFract="0.15813036"/>
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                        id="a26"
                        x3="0.03546923"
                        xFract="0.11224441"
                        y3="1.72142384"
                        yFract="0.21675329"
                        z3="3.12669115"
                        zFract="0.15836097"/>
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                        id="a27"
                        x3="3.05689031"
                        xFract="0.77904427"
                        y3="7.07942876"
                        yFract="0.89140712"
                        z3="7.04756466"
                        zFract="0.35694576"/>
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                        id="a28"
                        x3="0.01724542"
                        xFract="0.44582364"
                        y3="7.05146611"
                        yFract="0.8878862"
                        z3="7.0476889"
                        zFract="0.35695206"/>
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                        id="a29"
                        x3="-3.04025549"
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                        y3="7.05063408"
                        yFract="0.88778143"
                        z3="7.0482419"
                        zFract="0.35698007"/>
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                        x3="4.58604514"
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                        y3="4.43218889"
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                        z3="7.04713948"
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                        z3="7.04777424"
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                  <bond atomRefs2="a20 a37" order="S"/>
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                  <bond atomRefs2="a25 a60" order="S"/>
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               <formula concise="C18O18RuTi26">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
