<?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">2025-10-30T13:50:51.000</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>
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                        yFract="0.99791182"
                        z3="8.26307607"
                        zFract="0.4185091"/>
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                        id="a2"
                        x3="6.32581525"
                        xFract="0.69590707"
                        y3="0.09695674"
                        yFract="0.01220832"
                        z3="8.3227709"
                        zFract="0.42153253"/>
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                        id="a3"
                        x3="7.66606565"
                        xFract="0.99226301"
                        y3="2.48280848"
                        yFract="0.31262313"
                        z3="8.33287612"
                        zFract="0.42204434"/>
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                        zFract="0.4200631"/>
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                        y3="5.25815649"
                        yFract="0.66208141"
                        z3="8.25589515"
                        zFract="0.4181454"/>
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                        y3="5.38020124"
                        yFract="0.67744869"
                        z3="8.15146615"
                        zFract="0.41285627"/>
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                        id="a7"
                        x3="1.47009414"
                        xFract="0.21606091"
                        y3="0.88557235"
                        yFract="0.11150695"
                        z3="5.94997665"
                        zFract="0.30135501"/>
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                        id="a8"
                        x3="4.53090296"
                        xFract="0.54948498"
                        y3="0.88010915"
                        yFract="0.11081905"
                        z3="5.74449095"
                        zFract="0.29094755"/>
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                        id="a9"
                        x3="7.64243263"
                        xFract="0.88715927"
                        y3="0.85430415"
                        yFract="0.10756981"
                        z3="5.78088402"
                        zFract="0.29279079"/>
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                        xFract="0.21832189"
                        y3="3.47166128"
                        yFract="0.43713465"
                        z3="5.88358659"
                        zFract="0.29799248"/>
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                        y3="3.48222562"
                        yFract="0.43846486"
                        z3="5.93863624"
                        zFract="0.30078064"/>
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                        xFract="0.88270744"
                        y3="3.52947062"
                        yFract="0.44441372"
                        z3="5.74940466"
                        zFract="0.29119642"/>
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                        id="a13"
                        x3="-1.59330084"
                        xFract="0.21539951"
                        y3="6.18102262"
                        yFract="0.77828421"
                        z3="5.72999564"
                        zFract="0.29021339"/>
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                        xFract="0.55790078"
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                        yFract="0.78202699"
                        z3="5.80030331"
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                        yFract="0.77805498"
                        z3="5.94985186"
                        zFract="0.30134869"/>
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                        xFract="0.77459435"
                        y3="7.01382077"
                        yFract="0.88314609"
                        z3="3.22480431"
                        zFract="0.16333021"/>
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                        x3="-0.02496793"
                        xFract="0.44516686"
                        y3="7.11414962"
                        yFract="0.89577901"
                        z3="3.13364669"
                        zFract="0.15871325"/>
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                        x3="-3.10954742"
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                        y3="7.08848456"
                        yFract="0.89254739"
                        z3="3.22566002"
                        zFract="0.16337355"/>
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                        id="a19"
                        x3="4.51878712"
                        xFract="0.77107623"
                        y3="4.42078684"
                        yFract="0.55664391"
                        z3="3.25992349"
                        zFract="0.16510893"/>
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                        xFract="0.43985074"
                        y3="4.43898855"
                        yFract="0.55893578"
                        z3="3.30107706"
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                        id="a21"
                        x3="-1.53131728"
                        xFract="0.11141952"
                        y3="4.42207533"
                        yFract="0.55680615"
                        z3="3.15947846"
                        zFract="0.16002158"/>
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                        id="a22"
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                        xFract="0.7839998"
                        y3="1.76827706"
                        yFract="0.22265282"
                        z3="3.14721759"
                        zFract="0.15940059"/>
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                        id="a23"
                        x3="3.01059413"
                        xFract="0.44150132"
                        y3="1.79817951"
                        yFract="0.22641799"
                        z3="3.22663834"
                        zFract="0.1634231"/>
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                        id="a24"
                        x3="-0.0001979"
                        xFract="0.1090875"
                        y3="1.73305762"
                        yFract="0.21821816"
                        z3="3.2651383"
                        zFract="0.16537305"/>
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                        x3="3.03469334"
                        xFract="0.77486201"
                        y3="7.05144492"
                        yFract="0.88788354"
                        z3="7.05445066"
                        zFract="0.35729452"/>
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                        x3="-0.01635755"
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                        y3="7.04839048"
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                        z3="7.05814774"
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                        yFract="0.89098755"
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                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C18HO13Ti24">
                  <atomArray count="18 1 13 24" elementType="C H O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1572.9927999999993</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">391.0000</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 H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Ti C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">24 18 13 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">-504.96215468</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-504.96163921</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-504.96198286</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7399</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4133391E-04</array>
                  </module>
               </property>
            </propertyList>
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               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077</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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                        y3="7.92568503"
                        yFract="0.99796358"
                        z3="8.26333158"
                        zFract="0.41852205"/>
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                        id="a2"
                        x3="6.32601888"
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                        y3="0.09716618"
                        yFract="0.01223469"
                        z3="8.32296439"
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                        id="a3"
                        x3="7.66668189"
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                        y3="2.4829636"
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                        y3="2.60087798"
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                        z3="8.29486938"
                        zFract="0.42011938"/>
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                        id="a5"
                        x3="-2.93133511"
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                        z3="8.25658087"
                        zFract="0.41818014"/>
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                        x3="-0.08487563"
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                        y3="5.38044991"
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                        z3="8.15214706"
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                        y3="0.88576185"
                        yFract="0.11153081"
                        z3="5.95046505"
                        zFract="0.30137975"/>
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                        id="a8"
                        x3="4.53113157"
                        xFract="0.54953053"
                        y3="0.88043696"
                        yFract="0.11086033"
                        z3="5.74497643"
                        zFract="0.29097214"/>
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                        x3="7.64281181"
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                        y3="0.85475723"
                        yFract="0.10762686"
                        z3="5.78115594"
                        zFract="0.29280457"/>
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                        x3="-0.00026311"
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                        yFract="0.43717804"
                        z3="5.88439511"
                        zFract="0.29803344"/>
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                        x3="3.03828203"
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                        y3="3.48236201"
                        yFract="0.43848203"
                        z3="5.93949604"
                        zFract="0.30082419"/>
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                        id="a12"
                        x3="6.05756669"
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                        y3="3.52982569"
                        yFract="0.44445842"
                        z3="5.75001529"
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                        x3="-1.59265444"
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                        y3="6.18147401"
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                        z3="5.73067754"
                        zFract="0.29024793"/>
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                        y3="1.79847604"
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                        z3="3.22726704"
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                        y3="1.73350074"
                        yFract="0.21827395"
                        z3="3.26549515"
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                        y3="7.05173739"
                        yFract="0.88792036"
                        z3="7.05468924"
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                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C18HO13Ti24">
                  <atomArray count="18 1 13 24" elementType="C H O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1572.9927999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
