<?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">
         <array dataType="xsd:double" dictRef="cc:force" size="81">0.000511 0.009323 0.001508 -0.002136 -0.004176 -0.002133 -0.010282 0.007255 0.004613 -0.000671 -0.004245 0.003322 -0.008079 0.001623 0.003180 0.000000 0.004284 -0.001317 0.004571 -0.009429 -0.006875 0.000000 0.018782 0.004748 0.008079 0.001623 0.003180 0.002136 -0.004176 -0.002133 -0.004571 -0.009429 -0.006875 0.000671 -0.004245 0.003322 -0.000511 0.009323 0.001508 0.000000 0.000503 -0.009366 0.010282 0.007255 0.004613 0.000000 0.016606 -0.006049 0.000000 -0.005778 -0.009725 0.000000 -0.011773 -0.005789 0.000000 0.002494 0.033117 0.004079 0.011924 -0.005166 -0.000255 -0.016206 0.001374 -0.005239 -0.008488 -0.007667 -0.008662 -0.000139 0.005035 0.005239 -0.008488 -0.007667 0.008662 -0.000139 0.005035 -0.004079 0.011924 -0.005166 0.000255 -0.016206 0.001374</array>
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         <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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-04-30T04:57:19.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.087599754</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.202199936</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">29.775299072</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ti"
                        id="a1"
                        x3="0.80327552"
                        xFract="0.06645451"
                        y3="3.22520543"
                        yFract="0.24429303"
                        z3="9.44635655"
                        zFract="0.3172548"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="2.33202738"
                        xFract="0.19292725"
                        y3="12.91336801"
                        yFract="0.97812244"
                        z3="10.14425889"
                        zFract="0.34069377"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="0.70019029"
                        xFract="0.05792633"
                        y3="10.27359395"
                        yFract="0.77817288"
                        z3="9.01454951"
                        zFract="0.30275261"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="2.33399669"
                        xFract="0.19309017"
                        y3="6.08945452"
                        yFract="0.46124544"
                        z3="9.77941352"
                        zFract="0.32844048"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="3.78605297"
                        xFract="0.31321793"
                        y3="3.11523836"
                        yFract="0.23596358"
                        z3="9.85360076"
                        zFract="0.33093205"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="5.28832489"
                        xFract="0.4375"
                        y3="0.07875271"
                        yFract="0.00596512"
                        z3="10.06632949"
                        zFract="0.33807652"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="3.53386503"
                        xFract="0.29235457"
                        y3="9.8121463"
                        yFract="0.74322055"
                        z3="10.05383071"
                        zFract="0.33765675"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="5.28832489"
                        xFract="0.4375"
                        y3="7.17153389"
                        yFract="0.54320749"
                        z3="9.80479428"
                        zFract="0.32929289"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="6.79059681"
                        xFract="0.56178207"
                        y3="3.11523836"
                        yFract="0.23596358"
                        z3="9.85360076"
                        zFract="0.33093205"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="8.24462228"
                        xFract="0.68207274"
                        y3="12.91336801"
                        yFract="0.97812244"
                        z3="10.14425889"
                        zFract="0.34069377"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="7.04278476"
                        xFract="0.58264543"
                        y3="9.8121463"
                        yFract="0.74322055"
                        z3="10.05383071"
                        zFract="0.33765675"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="8.24265297"
                        xFract="0.68190982"
                        y3="6.08945452"
                        yFract="0.46124544"
                        z3="9.77941352"
                        zFract="0.32844048"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="9.77337427"
                        xFract="0.80854549"
                        y3="3.22520543"
                        yFract="0.24429303"
                        z3="9.44635655"
                        zFract="0.3172548"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="11.33212477"
                        xFract="0.9375"
                        y3="0.52781669"
                        yFract="0.03997945"
                        z3="9.20346961"
                        zFract="0.30909747"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="9.87645949"
                        xFract="0.81707367"
                        y3="10.27359395"
                        yFract="0.77817288"
                        z3="9.01454951"
                        zFract="0.30275261"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="11.33212477"
                        xFract="0.9375"
                        y3="6.84965449"
                        yFract="0.51882675"
                        z3="9.28754791"
                        zFract="0.31192123"/>
                  <atom elementType="O"
                        id="a17"
                        x3="11.33212477"
                        xFract="0.9375"
                        y3="2.41015217"
                        yFract="0.18255686"
                        z3="8.47217546"
                        zFract="0.28453704"/>
                  <atom elementType="O"
                        id="a18"
                        x3="11.33212477"
                        xFract="0.9375"
                        y3="11.761503"
                        yFract="0.89087448"
                        z3="8.95028012"
                        zFract="0.30059413"/>
                  <atom elementType="O"
                        id="a19"
                        x3="11.33212477"
                        xFract="0.9375"
                        y3="8.79941584"
                        yFract="0.66651133"
                        z3="9.09535044"
                        zFract="0.3054663"/>
                  <atom elementType="O"
                        id="a20"
                        x3="0.99710852"
                        xFract="0.0824902"
                        y3="1.12267059"
                        yFract="0.08503663"
                        z3="9.96636041"
                        zFract="0.33471907"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.60929565"
                        xFract="0.05040667"
                        y3="5.23955669"
                        yFract="0.39686997"
                        z3="9.42043239"
                        zFract="0.31638414"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.87352561"
                        xFract="0.32045449"
                        y3="11.78551318"
                        yFract="0.89269313"
                        z3="10.36684891"
                        zFract="0.34816943"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.39579466"
                        xFract="0.28093209"
                        y3="7.74568608"
                        yFract="0.58669662"
                        z3="10.02971183"
                        zFract="0.33684672"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.70312417"
                        xFract="0.55454551"
                        y3="11.78551318"
                        yFract="0.89269313"
                        z3="10.36684891"
                        zFract="0.34816943"/>
                  <atom elementType="O"
                        id="a25"
                        x3="7.18085512"
                        xFract="0.59406791"
                        y3="7.74568608"
                        yFract="0.58669662"
                        z3="10.02971183"
                        zFract="0.33684672"/>
                  <atom elementType="O"
                        id="a26"
                        x3="9.57954126"
                        xFract="0.7925098"
                        y3="1.12267059"
                        yFract="0.08503663"
                        z3="9.96636041"
                        zFract="0.33471907"/>
                  <atom elementType="O"
                        id="a27"
                        x3="9.96735413"
                        xFract="0.82459333"
                        y3="5.23955669"
                        yFract="0.39686997"
                        z3="9.42043239"
                        zFract="0.31638414"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="O11Ti16">
                  <atomArray count="11 16" elementType="O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">941.8654000000002</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</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">0.1000</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">258.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="2">2 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="2">5.2 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="2">1.0 0.0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Ti_sv 26Sep2005|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ti O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">47.88 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">12.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 11</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.0875997544</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.202199936</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">29.7752990723</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ti"
                        id="a1"
                        x3="0.80366963"
                        xFract="0.06648711"
                        y3="3.22556346"
                        yFract="0.24432015"
                        z3="9.44538451"
                        zFract="0.31722215"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="2.33184661"
                        xFract="0.1929123"
                        y3="12.91304482"
                        yFract="0.97809796"
                        z3="10.14355608"
                        zFract="0.34067017"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="0.69912071"
                        xFract="0.05783784"
                        y3="10.27386221"
                        yFract="0.7781932"
                        z3="9.01454964"
                        zFract="0.30275261"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="2.33367057"
                        xFract="0.19306319"
                        y3="6.08861975"
                        yFract="0.46118221"
                        z3="9.78006308"
                        zFract="0.3284623"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="3.78520065"
                        xFract="0.31314742"
                        y3="3.11534198"
                        yFract="0.23597143"
                        z3="9.85400022"
                        zFract="0.33094547"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="5.28832483"
                        xFract="0.43749999"
                        y3="0.07843484"
                        yFract="0.00594104"
                        z3="10.06627182"
                        zFract="0.33807458"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="3.53478407"
                        xFract="0.2924306"
                        y3="9.81134484"
                        yFract="0.74315984"
                        z3="10.05305517"
                        zFract="0.3376307"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="5.28832483"
                        xFract="0.43749999"
                        y3="7.17363587"
                        yFract="0.5433667"
                        z3="9.80635533"
                        zFract="0.32934532"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="6.79144914"
                        xFract="0.56185258"
                        y3="3.11534198"
                        yFract="0.23597143"
                        z3="9.85400022"
                        zFract="0.33094547"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="8.24480305"
                        xFract="0.68208769"
                        y3="12.91304482"
                        yFract="0.97809796"
                        z3="10.14355608"
                        zFract="0.34067017"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="7.04186571"
                        xFract="0.5825694"
                        y3="9.81134484"
                        yFract="0.74315984"
                        z3="10.05305517"
                        zFract="0.3376307"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="8.24297909"
                        xFract="0.6819368"
                        y3="6.08861975"
                        yFract="0.46118221"
                        z3="9.78006308"
                        zFract="0.3284623"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="9.77298016"
                        xFract="0.80851289"
                        y3="3.22556346"
                        yFract="0.24432015"
                        z3="9.44538451"
                        zFract="0.31722215"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="0.52852784"
                        yFract="0.04003332"
                        z3="9.19983226"
                        zFract="0.30897531"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="9.87752907"
                        xFract="0.81716216"
                        y3="10.27386221"
                        yFract="0.7781932"
                        z3="9.01454964"
                        zFract="0.30275261"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="6.85015035"
                        yFract="0.51886431"
                        z3="9.28760361"
                        zFract="0.3119231"/>
                  <atom elementType="O"
                        id="a17"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="2.4100218"
                        yFract="0.18254699"
                        z3="8.471031"
                        zFract="0.2844986"/>
                  <atom elementType="O"
                        id="a18"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="11.76165966"
                        yFract="0.89088635"
                        z3="8.94923573"
                        zFract="0.30055905"/>
                  <atom elementType="O"
                        id="a19"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="8.80059086"
                        yFract="0.66660033"
                        z3="9.10210778"
                        zFract="0.30569324"/>
                  <atom elementType="O"
                        id="a20"
                        x3="0.99800855"
                        xFract="0.08256466"
                        y3="1.12312217"
                        yFract="0.08507083"
                        z3="9.96492772"
                        zFract="0.33467095"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.60887572"
                        xFract="0.05037193"
                        y3="5.23936634"
                        yFract="0.39685555"
                        z3="9.4217854"
                        zFract="0.31642958"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.8732786"
                        xFract="0.32043405"
                        y3="11.78522268"
                        yFract="0.89267113"
                        z3="10.36531939"
                        zFract="0.34811806"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.3943493"
                        xFract="0.28081252"
                        y3="7.74484852"
                        yFract="0.58663318"
                        z3="10.03147718"
                        zFract="0.33690601"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.70337119"
                        xFract="0.55456595"
                        y3="11.78522268"
                        yFract="0.89267113"
                        z3="10.36531939"
                        zFract="0.34811806"/>
                  <atom elementType="O"
                        id="a25"
                        x3="7.18230048"
                        xFract="0.59418748"
                        y3="7.74484852"
                        yFract="0.58663318"
                        z3="10.03147718"
                        zFract="0.33690601"/>
                  <atom elementType="O"
                        id="a26"
                        x3="9.57864124"
                        xFract="0.79243534"
                        y3="1.12312217"
                        yFract="0.08507083"
                        z3="9.96492772"
                        zFract="0.33467095"/>
                  <atom elementType="O"
                        id="a27"
                        x3="9.96777407"
                        xFract="0.82462807"
                        y3="5.23936634"
                        yFract="0.39685555"
                        z3="9.4217854"
                        zFract="0.31642958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="O11Ti16">
                  <atomArray count="11 16" elementType="O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">941.8654000000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
