<?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">2026-02-25T11:04:39.000</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">19.744077496266254</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="7.85294223"
                        yFract="0.98880417"
                        z3="8.4019178"
                        zFract="0.42554117"/>
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                        id="a2"
                        x3="6.32370717"
                        xFract="0.69561174"
                        y3="0.09728403"
                        yFract="0.01224953"
                        z3="8.39391395"
                        zFract="0.42513579"/>
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                        id="a3"
                        x3="-1.46644767"
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                        y3="2.54273623"
                        yFract="0.32016894"
                        z3="8.55174554"
                        zFract="0.43312966"/>
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                        xFract="0.68324566"
                        y3="2.62291834"
                        yFract="0.33026508"
                        z3="8.41113908"
                        zFract="0.42600821"/>
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                        id="a5"
                        x3="-2.91773326"
                        xFract="0.01257086"
                        y3="5.25468566"
                        yFract="0.66164438"
                        z3="8.29884483"
                        zFract="0.42032072"/>
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                        id="a6"
                        x3="-0.0733411"
                        xFract="0.31714116"
                        y3="5.16576163"
                        yFract="0.6504475"
                        z3="8.29638512"
                        zFract="0.42019614"/>
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                        id="a7"
                        x3="1.58753497"
                        xFract="0.2235652"
                        y3="0.80232064"
                        yFract="0.1010243"
                        z3="5.93041007"
                        zFract="0.300364"/>
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                        id="a8"
                        x3="4.64159295"
                        xFract="0.55896838"
                        y3="0.83997918"
                        yFract="0.10576608"
                        z3="5.88945137"
                        zFract="0.29828952"/>
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                        id="a9"
                        x3="7.69437252"
                        xFract="0.89137486"
                        y3="0.83226073"
                        yFract="0.10479421"
                        z3="5.89437456"
                        zFract="0.29853887"/>
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                        id="a10"
                        x3="-0.02399829"
                        xFract="0.21812016"
                        y3="3.50706013"
                        yFract="0.4415919"
                        z3="5.74298329"
                        zFract="0.29087119"/>
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                        id="a11"
                        x3="3.15344578"
                        xFract="0.56547828"
                        y3="3.52093479"
                        yFract="0.44333893"
                        z3="5.93678958"
                        zFract="0.30068711"/>
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                        id="a12"
                        x3="6.15311047"
                        xFract="0.8913807"
                        y3="3.5018895"
                        yFract="0.44094084"
                        z3="5.84419538"
                        zFract="0.29599739"/>
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                        id="a13"
                        x3="-1.49390383"
                        xFract="0.22458044"
                        y3="6.15563941"
                        yFract="0.77508808"
                        z3="5.834766"
                        zFract="0.29551981"/>
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                        x3="1.59015891"
                        xFract="0.56055029"
                        y3="6.15035481"
                        yFract="0.77442267"
                        z3="5.95227584"
                        zFract="0.30147146"/>
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                        xFract="0.88972082"
                        y3="6.17839807"
                        yFract="0.77795374"
                        z3="6.03700044"
                        zFract="0.3057626"/>
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                        id="a16"
                        x3="3.11456851"
                        xFract="0.78352247"
                        y3="7.05120008"
                        yFract="0.88785271"
                        z3="3.3326664"
                        zFract="0.16879322"/>
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                        id="a17"
                        x3="0.08989657"
                        xFract="0.4551162"
                        y3="7.07377322"
                        yFract="0.89069501"
                        z3="3.32980943"
                        zFract="0.16864852"/>
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                        id="a18"
                        x3="-3.08140248"
                        xFract="0.11029398"
                        y3="7.08955504"
                        yFract="0.89268218"
                        z3="3.2616746"
                        zFract="0.16519762"/>
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                        id="a19"
                        x3="4.6125182"
                        xFract="0.7838629"
                        y3="4.46208141"
                        yFract="0.56184352"
                        z3="3.32659056"
                        zFract="0.16848549"/>
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                        id="a20"
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                        xFract="0.45159434"
                        y3="4.41005001"
                        yFract="0.55529198"
                        z3="3.34401944"
                        zFract="0.16936823"/>
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                        id="a21"
                        x3="-1.50364834"
                        xFract="0.11659108"
                        y3="4.45682541"
                        yFract="0.56118171"
                        z3="3.25770446"
                        zFract="0.16499654"/>
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                        id="a22"
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                        xFract="0.77807632"
                        y3="1.71641101"
                        yFract="0.2161221"
                        z3="3.30887597"
                        zFract="0.16758828"/>
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                        id="a23"
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                        xFract="0.45052463"
                        y3="1.760882"
                        yFract="0.22172167"
                        z3="3.31124487"
                        zFract="0.16770826"/>
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                        id="a24"
                        x3="0.06332437"
                        xFract="0.11754245"
                        y3="1.7578695"
                        yFract="0.22134235"
                        z3="3.31380785"
                        zFract="0.16783807"/>
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                        x3="3.05548797"
                        xFract="0.78215985"
                        y3="7.13249571"
                        yFract="0.89808906"
                        z3="7.06991402"
                        zFract="0.35807771"/>
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                        y3="7.01656563"
                        yFract="0.88349171"
                        z3="7.2505135"
                        zFract="0.36722473"/>
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                        xFract="0.11684626"
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                        z3="7.24859575"
                        zFract="0.3671276"/>
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                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a38" 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="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
               </bondArray>
               <formula concise="C19H3O14RuTi24">
                  <atomArray count="19 3 14 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.0728999999992</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">411.0000</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="7">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">Ti C O Ru C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">47.880 12.011 16.000 101.070 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">10.000 4.000 6.000 8.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">24 18 13 1 1 1 3</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">-538.46724946</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-538.47550804</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-538.47000232</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3112</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2261235E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <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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                        y3="7.79732837"
                        yFract="0.98180153"
                        z3="8.39189756"
                        zFract="0.42503367"/>
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                        x3="6.32181807"
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                        y3="0.10731262"
                        yFract="0.01351228"
                        z3="8.39726555"
                        zFract="0.42530555"/>
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                        x3="-1.4704195"
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                        yFract="0.31997173"
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                        y3="2.64002009"
                        yFract="0.33241845"
                        z3="8.38639908"
                        zFract="0.42475519"/>
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                        z3="8.26484568"
                        zFract="0.41859874"/>
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                        id="a6"
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                        id="a8"
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                        yFract="0.10758723"
                        z3="5.86873698"
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                        id="a9"
                        x3="7.69876404"
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                        z3="5.8759365"
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                        z3="5.84188951"
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                        z3="5.83590107"
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                        z3="3.30621685"
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                        yFract="0.21486615"
                        z3="3.31232838"
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                        y3="7.14103816"
                        yFract="0.89916467"
                        z3="7.0831809"
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                        y3="0.98221117"
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                        yFract="0.34572069"
                        z3="7.95670685"
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                        yFract="0.40102747"
                        z3="10.51492264"
                        zFract="0.53256086"/>
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                        x3="1.9355228"
                        xFract="0.33330141"
                        y3="1.94358225"
                        yFract="0.24472639"
                        z3="11.92175517"
                        zFract="0.60381426"/>
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                        x3="1.93385619"
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                        y3="3.505381"
                        yFract="0.44138047"
                        z3="11.96613687"
                        zFract="0.6060621"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a57" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
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                  <bond atomRefs2="a10 a56" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
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                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
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                  <bond atomRefs2="a12 a31" order="S"/>
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                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <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="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" 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="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
               </bondArray>
               <formula concise="C19H3O14RuTi24">
                  <atomArray count="19 3 14 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.0728999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
