<?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">2025-11-09T10:36:40.000</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">19.744077409</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="7.91386922"
                        yFract="0.9964758"
                        z3="8.28722604"
                        zFract="0.41973225"/>
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                        id="a2"
                        x3="-1.39578543"
                        xFract="0.34512227"
                        y3="7.89939535"
                        yFract="0.99465332"
                        z3="8.30322387"
                        zFract="0.42054251"/>
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                        id="a3"
                        x3="6.17207777"
                        xFract="0.67950111"
                        y3="0.10265026"
                        yFract="0.01292522"
                        z3="8.35919991"
                        zFract="0.42337759"/>
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                        x3="7.63175022"
                        xFract="0.99623155"
                        y3="2.60527971"
                        yFract="0.32804411"
                        z3="8.33880684"
                        zFract="0.42234472"/>
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                        id="a5"
                        x3="4.66093377"
                        xFract="0.67379071"
                        y3="2.62932607"
                        yFract="0.33107191"
                        z3="8.34206797"
                        zFract="0.42250989"/>
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                        id="a6"
                        x3="-3.01839564"
                        xFract="0.00538332"
                        y3="5.31352172"
                        yFract="0.66905273"
                        z3="8.3747849"
                        zFract="0.42416694"/>
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                        id="a7"
                        x3="-0.00329215"
                        xFract="0.33352564"
                        y3="5.30332867"
                        yFract="0.66776927"
                        z3="8.26286026"
                        zFract="0.41849817"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.1491339"
                        xFract="0.6817512"
                        y3="5.37428241"
                        yFract="0.67670342"
                        z3="8.2360101"
                        zFract="0.41713826"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.50153206"
                        xFract="0.21790039"
                        y3="0.86033805"
                        yFract="0.10832957"
                        z3="5.85119031"
                        zFract="0.29635167"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.53169666"
                        xFract="0.54911911"
                        y3="0.87292304"
                        yFract="0.10991421"
                        z3="5.80458284"
                        zFract="0.29399109"/>
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                        id="a11"
                        x3="7.64272686"
                        xFract="0.88886628"
                        y3="0.88090818"
                        yFract="0.11091966"
                        z3="5.78224439"
                        zFract="0.29285969"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.03415371"
                        xFract="0.2170221"
                        y3="3.50627333"
                        yFract="0.44149283"
                        z3="5.83895037"
                        zFract="0.29573174"/>
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                        id="a13"
                        x3="3.01939246"
                        xFract="0.55008924"
                        y3="3.50772002"
                        yFract="0.44167499"
                        z3="5.84627897"
                        zFract="0.29610292"/>
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                        id="a14"
                        x3="6.07380374"
                        xFract="0.88333819"
                        y3="3.51055613"
                        yFract="0.4420321"
                        z3="5.83423686"
                        zFract="0.29549301"/>
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                        id="a15"
                        x3="-1.57496105"
                        xFract="0.21488257"
                        y3="6.14104624"
                        yFract="0.77325058"
                        z3="5.77669986"
                        zFract="0.29257887"/>
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                        id="a16"
                        x3="1.49797323"
                        xFract="0.55021884"
                        y3="6.14495395"
                        yFract="0.77374262"
                        z3="5.80533864"
                        zFract="0.29402937"/>
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                        id="a17"
                        x3="4.58116382"
                        xFract="0.8868445"
                        y3="6.15157754"
                        yFract="0.77457663"
                        z3="5.77930785"
                        zFract="0.29271096"/>
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                        id="a18"
                        x3="3.03437517"
                        xFract="0.77448296"
                        y3="7.04597529"
                        yFract="0.88719483"
                        z3="3.22330573"
                        zFract="0.16325431"/>
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                        id="a19"
                        x3="-0.04360369"
                        xFract="0.44112931"
                        y3="7.08229642"
                        yFract="0.89176821"
                        z3="3.22441496"
                        zFract="0.16331049"/>
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                        id="a20"
                        x3="-3.07788088"
                        xFract="0.11007888"
                        y3="7.07950772"
                        yFract="0.89141707"
                        z3="3.17937121"
                        zFract="0.16102911"/>
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                        id="a21"
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                        xFract="0.77242764"
                        y3="4.41123263"
                        yFract="0.55544089"
                        z3="3.24399042"
                        zFract="0.16430195"/>
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                        id="a22"
                        x3="1.48352502"
                        xFract="0.44096928"
                        y3="4.43469002"
                        yFract="0.55839453"
                        z3="3.22751655"
                        zFract="0.16346758"/>
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                        id="a23"
                        x3="-1.53394412"
                        xFract="0.10796476"
                        y3="4.37175072"
                        yFract="0.55046952"
                        z3="3.22017176"
                        zFract="0.16309558"/>
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                        id="a24"
                        x3="6.09355449"
                        xFract="0.77487581"
                        y3="1.7535612"
                        yFract="0.22079987"
                        z3="3.22312823"
                        zFract="0.16324532"/>
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                        id="a25"
                        x3="3.02461793"
                        xFract="0.44194781"
                        y3="1.78098149"
                        yFract="0.2242525"
                        z3="3.2578095"
                        zFract="0.16500186"/>
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                        id="a26"
                        x3="-0.03832526"
                        xFract="0.10531397"
                        y3="1.73915848"
                        yFract="0.21898635"
                        z3="3.2764404"
                        zFract="0.16594548"/>
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                        xFract="0.77913126"
                        y3="7.05016438"
                        yFract="0.8877223"
                        z3="7.06109454"
                        zFract="0.35763102"/>
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                        zFract="0.35762718"/>
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                        y3="4.40180017"
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                        z3="7.06234474"
                        zFract="0.35769434"/>
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                        y3="4.48282943"
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                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" 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 a56" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
               </bondArray>
               <formula concise="C18HO15RuTi26">
                  <atomArray count="18 1 15 1 26" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1801.795599999999</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">431.0000</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="5">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ru H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 101.070 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 8.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 15 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">
                     <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">-560.45192513</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-560.48106047</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-560.46163691</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1358</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1522583E-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>
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                        xFract="0.99666832"
                        y3="7.91402708"
                        yFract="0.99649567"
                        z3="8.28716982"
                        zFract="0.41972941"/>
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                        id="a2"
                        x3="-1.3959138"
                        xFract="0.34511878"
                        y3="7.89956225"
                        yFract="0.99467433"
                        z3="8.3031631"
                        zFract="0.42053944"/>
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                        x3="6.17190622"
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                        y3="0.10282091"
                        yFract="0.01294671"
                        z3="8.35915077"
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                        y3="2.60544995"
                        yFract="0.32806554"
                        z3="8.33874068"
                        zFract="0.42234138"/>
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                        x3="4.66080458"
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                        y3="2.62946157"
                        yFract="0.33108897"
                        z3="8.34200927"
                        zFract="0.42250693"/>
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                        id="a6"
                        x3="-3.01853161"
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                        y3="5.31365747"
                        yFract="0.66906982"
                        z3="8.37472853"
                        zFract="0.42416409"/>
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                        id="a7"
                        x3="-0.00345709"
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                        y3="5.30351882"
                        yFract="0.66779321"
                        z3="8.26278087"
                        zFract="0.41849416"/>
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                        id="a8"
                        x3="3.14899908"
                        xFract="0.68174471"
                        y3="5.37441312"
                        yFract="0.67671987"
                        z3="8.2359575"
                        zFract="0.41713561"/>
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                        id="a9"
                        x3="1.5014124"
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                        y3="0.86048666"
                        yFract="0.10834828"
                        z3="5.85114312"
                        zFract="0.29634929"/>
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                        id="a10"
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                        y3="0.87308257"
                        yFract="0.1099343"
                        z3="5.80451838"
                        zFract="0.29398783"/>
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                        id="a11"
                        x3="7.64260546"
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                        y3="0.88104006"
                        yFract="0.11093626"
                        z3="5.78217903"
                        zFract="0.29285639"/>
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                        id="a12"
                        x3="-0.03428314"
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                        y3="3.50643049"
                        yFract="0.44151261"
                        z3="5.83889857"
                        zFract="0.29572912"/>
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                        id="a13"
                        x3="3.01924922"
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                        y3="3.50787265"
                        yFract="0.4416942"
                        z3="5.84623832"
                        zFract="0.29610087"/>
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                        id="a14"
                        x3="6.0736695"
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                        y3="3.51069602"
                        yFract="0.44204971"
                        z3="5.83419154"
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                        x3="-1.57509074"
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                        y3="6.14118461"
                        yFract="0.773268"
                        z3="5.77664167"
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                        y3="6.1450987"
                        yFract="0.77376084"
                        z3="5.80528127"
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                        id="a17"
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                        z3="5.77924866"
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                        z3="3.24388639"
                        zFract="0.16429668"/>
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                        id="a22"
                        x3="1.48339659"
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                        y3="4.43486243"
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                        z3="3.227447"
                        zFract="0.16346406"/>
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                        id="a23"
                        x3="-1.53410568"
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                        y3="4.37189425"
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                        z3="3.22009979"
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                        id="a24"
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                        y3="1.7537118"
                        yFract="0.22081883"
                        z3="3.22305705"
                        zFract="0.16324172"/>
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                        id="a25"
                        x3="3.02449813"
                        xFract="0.44194359"
                        y3="1.78112222"
                        yFract="0.22427022"
                        z3="3.257751"
                        zFract="0.1649989"/>
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                        id="a26"
                        x3="-0.03845619"
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                        y3="1.73929623"
                        yFract="0.21900369"
                        z3="3.27637048"
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                        id="a27"
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                        yFract="0.88775102"
                        z3="7.06104017"
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                        id="a28"
                        x3="-0.01501194"
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                  <bond atomRefs2="a22 a52" order="S"/>
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                  <bond atomRefs2="a24 a59" order="S"/>
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               <formula concise="C18HO15RuTi26">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
