<?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">
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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">2024-04-28T22:17:13.000</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="1.21428739"
                        xFract="0.10045728"
                        y3="3.3229924"
                        yFract="0.2516999"
                        z3="9.14272324"
                        zFract="0.30705731"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="2.41854836"
                        xFract="0.20008508"
                        y3="11.894136"
                        yFract="0.90092076"
                        z3="11.21860826"
                        zFract="0.37677567"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="0.44144627"
                        xFract="0.03652059"
                        y3="9.31792828"
                        yFract="0.70578603"
                        z3="9.5635697"
                        zFract="0.32119139"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="2.18496807"
                        xFract="0.18076112"
                        y3="6.15440934"
                        yFract="0.46616544"
                        z3="10.13660843"
                        zFract="0.34043683"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.08675027"
                        xFract="0.33809444"
                        y3="3.54192897"
                        yFract="0.26828324"
                        z3="9.8674954"
                        zFract="0.3313987"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="4.90412622"
                        xFract="0.40571547"
                        y3="0.6586262"
                        yFract="0.04988761"
                        z3="10.31514201"
                        zFract="0.34643286"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="3.97162483"
                        xFract="0.32857018"
                        y3="9.39697817"
                        yFract="0.71177366"
                        z3="9.81699739"
                        zFract="0.32970273"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="5.0722339"
                        xFract="0.41962292"
                        y3="6.25644334"
                        yFract="0.473894"
                        z3="9.17954546"
                        zFract="0.30829398"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="6.99589091"
                        xFract="0.57876593"
                        y3="3.73439764"
                        yFract="0.28286177"
                        z3="9.30085062"
                        zFract="0.312368"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="8.2698902"
                        xFract="0.68416314"
                        y3="0.33191321"
                        yFract="0.02514075"
                        z3="9.26155735"
                        zFract="0.31104834"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="6.75887883"
                        xFract="0.55915806"
                        y3="10.85481842"
                        yFract="0.8221977"
                        z3="9.25280728"
                        zFract="0.31075447"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="7.80630223"
                        xFract="0.64581078"
                        y3="7.36674809"
                        yFract="0.55799398"
                        z3="9.41593185"
                        zFract="0.31623299"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="10.4001863"
                        xFract="0.86040128"
                        y3="2.62325376"
                        yFract="0.19869823"
                        z3="9.48309064"
                        zFract="0.31848851"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="11.70911223"
                        xFract="0.96868795"
                        y3="13.0076143"
                        yFract="0.98526112"
                        z3="9.83052639"
                        zFract="0.3301571"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="9.78971332"
                        xFract="0.80989721"
                        y3="10.1611623"
                        yFract="0.76965675"
                        z3="8.70999465"
                        zFract="0.29252417"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="11.01500212"
                        xFract="0.91126463"
                        y3="6.40291065"
                        yFract="0.48498816"
                        z3="9.37905544"
                        zFract="0.3149945"/>
                  <atom elementType="O"
                        id="a17"
                        x3="8.35512555"
                        xFract="0.69121461"
                        y3="2.34556872"
                        yFract="0.17766499"
                        z3="9.09027167"
                        zFract="0.30529573"/>
                  <atom elementType="O"
                        id="a18"
                        x3="8.59315964"
                        xFract="0.71090703"
                        y3="11.74757587"
                        yFract="0.88981957"
                        z3="8.52079704"
                        zFract="0.28616999"/>
                  <atom elementType="O"
                        id="a19"
                        x3="8.0726375"
                        xFract="0.66784454"
                        y3="9.26037369"
                        yFract="0.70142656"
                        z3="9.19361012"
                        zFract="0.30876634"/>
                  <atom elementType="O"
                        id="a20"
                        x3="11.47539921"
                        xFract="0.94935301"
                        y3="4.42241498"
                        yFract="0.33497561"
                        z3="9.21054095"
                        zFract="0.30933496"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.18185008"
                        xFract="0.01504435"
                        y3="1.5198799"
                        yFract="0.11512323"
                        z3="9.18823091"
                        zFract="0.30858568"/>
                  <atom elementType="O"
                        id="a22"
                        x3="11.49079712"
                        xFract="0.95062687"
                        y3="11.23863199"
                        yFract="0.85126964"
                        z3="9.0463796"
                        zFract="0.30382162"/>
                  <atom elementType="O"
                        id="a23"
                        x3="10.7931978"
                        xFract="0.89291489"
                        y3="8.47901204"
                        yFract="0.64224236"
                        z3="8.68046887"
                        zFract="0.29153255"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.62682666"
                        xFract="0.051857"
                        y3="12.53498795"
                        yFract="0.94946206"
                        z3="11.28135047"
                        zFract="0.37888286"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.59992365"
                        xFract="0.04963133"
                        y3="7.25009398"
                        yFract="0.54915802"
                        z3="10.08336722"
                        zFract="0.33864873"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.70332242"
                        xFract="0.30637368"
                        y3="13.17710123"
                        yFract="0.9980989"
                        z3="11.58526367"
                        zFract="0.38908975"/>
                  <atom elementType="O"
                        id="a27"
                        x3="3.60023115"
                        xFract="0.297845"
                        y3="7.42775017"
                        yFract="0.56261458"
                        z3="9.69378244"
                        zFract="0.32556457"/>
                  <atom elementType="O"
                        id="a28"
                        x3="6.44414191"
                        xFract="0.53312006"
                        y3="12.89258749"
                        yFract="0.97654842"
                        z3="9.64565007"
                        zFract="0.32394805"/>
                  <atom elementType="O"
                        id="a29"
                        x3="6.8990858"
                        xFract="0.5707573"
                        y3="5.64289116"
                        yFract="0.42742052"
                        z3="8.81542332"
                        zFract="0.29606498"/>
                  <atom elementType="O"
                        id="a30"
                        x3="10.01965403"
                        xFract="0.82892007"
                        y3="0.50606541"
                        yFract="0.0383319"
                        z3="10.18200057"
                        zFract="0.34196132"/>
                  <atom elementType="O"
                        id="a31"
                        x3="9.28465605"
                        xFract="0.76811412"
                        y3="6.3790989"
                        yFract="0.48318454"
                        z3="10.08539581"
                        zFract="0.33871686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="O15Ti16">
                  <atomArray count="15 16" elementType="O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1005.8630000000004</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">282.0000</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 15</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="1.2109123"
                        xFract="0.10017806"
                        y3="3.31191681"
                        yFract="0.25086098"
                        z3="9.13777315"
                        zFract="0.30689106"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="2.40907577"
                        xFract="0.19930142"
                        y3="11.91637637"
                        yFract="0.90260536"
                        z3="11.22939975"
                        zFract="0.3771381"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="0.4478342"
                        xFract="0.03704906"
                        y3="9.30336202"
                        yFract="0.70468271"
                        z3="9.63382137"
                        zFract="0.32355078"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="2.20464833"
                        xFract="0.18238926"
                        y3="6.16066376"
                        yFract="0.46663918"
                        z3="10.19377088"
                        zFract="0.34235662"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.10184511"
                        xFract="0.33934323"
                        y3="3.55624677"
                        yFract="0.26936774"
                        z3="9.87233892"
                        zFract="0.33156137"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="4.88244103"
                        xFract="0.40392147"
                        y3="0.63054597"
                        yFract="0.04776067"
                        z3="10.27851062"
                        zFract="0.3452026"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="3.9483155"
                        xFract="0.32664181"
                        y3="9.42606289"
                        yFract="0.71397668"
                        z3="9.82887264"
                        zFract="0.33010156"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="5.06773295"
                        xFract="0.41925056"
                        y3="6.29000714"
                        yFract="0.47643629"
                        z3="9.17817397"
                        zFract="0.30824792"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="7.00488661"
                        xFract="0.57951014"
                        y3="3.74879433"
                        yFract="0.28395225"
                        z3="9.25175154"
                        zFract="0.31071901"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="8.26155168"
                        xFract="0.6834733"
                        y3="0.33464443"
                        yFract="0.02534763"
                        z3="9.27977018"
                        zFract="0.31166002"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="6.76968843"
                        xFract="0.56005233"
                        y3="10.84263055"
                        yFract="0.82127453"
                        z3="9.22809703"
                        zFract="0.30992458"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="7.81934136"
                        xFract="0.6468895"
                        y3="7.34413026"
                        yFract="0.55628079"
                        z3="9.36017241"
                        zFract="0.31436032"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="10.39221279"
                        xFract="0.85974164"
                        y3="2.62560389"
                        yFract="0.19887624"
                        z3="9.44342679"
                        zFract="0.3171564"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="11.69229808"
                        xFract="0.96729693"
                        y3="13.01663116"
                        yFract="0.9859441"
                        z3="9.80179756"
                        zFract="0.32919225"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="9.80265486"
                        xFract="0.81096786"
                        y3="10.14445412"
                        yFract="0.76839119"
                        z3="8.71824171"
                        zFract="0.29280115"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="11.02460852"
                        xFract="0.91205936"
                        y3="6.38880796"
                        yFract="0.48391995"
                        z3="9.43484088"
                        zFract="0.31686805"/>
                  <atom elementType="O"
                        id="a17"
                        x3="8.33525878"
                        xFract="0.68957104"
                        y3="2.33720634"
                        yFract="0.17703158"
                        z3="9.04678184"
                        zFract="0.30383513"/>
                  <atom elementType="O"
                        id="a18"
                        x3="8.63055842"
                        xFract="0.71400101"
                        y3="11.7493056"
                        yFract="0.88995059"
                        z3="8.56015777"
                        zFract="0.28749192"/>
                  <atom elementType="O"
                        id="a19"
                        x3="8.05403205"
                        xFract="0.66630532"
                        y3="9.23750238"
                        yFract="0.69969417"
                        z3="9.09130124"
                        zFract="0.30533031"/>
                  <atom elementType="O"
                        id="a20"
                        x3="11.48977286"
                        xFract="0.95054213"
                        y3="4.42145991"
                        yFract="0.33490327"
                        z3="9.21042395"
                        zFract="0.30933103"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.15345231"
                        xFract="0.01269502"
                        y3="1.50685196"
                        yFract="0.11413643"
                        z3="9.09473529"
                        zFract="0.30544564"/>
                  <atom elementType="O"
                        id="a22"
                        x3="11.49100491"
                        xFract="0.95064406"
                        y3="11.22368963"
                        yFract="0.85013783"
                        z3="9.07911245"
                        zFract="0.30492095"/>
                  <atom elementType="O"
                        id="a23"
                        x3="10.8042565"
                        xFract="0.89382977"
                        y3="8.46534863"
                        yFract="0.64120743"
                        z3="8.76080569"
                        zFract="0.29423065"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.63235843"
                        xFract="0.05231464"
                        y3="12.62122192"
                        yFract="0.95599385"
                        z3="11.25454449"
                        zFract="0.37798258"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.59866729"
                        xFract="0.04952739"
                        y3="7.22594173"
                        yFract="0.54732861"
                        z3="10.17503941"
                        zFract="0.34172753"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.72710227"
                        xFract="0.30834097"
                        y3="13.16825642"
                        yFract="0.99742895"
                        z3="11.60024633"
                        zFract="0.38959294"/>
                  <atom elementType="O"
                        id="a27"
                        x3="3.62517982"
                        xFract="0.29990899"
                        y3="7.44379303"
                        yFract="0.56382975"
                        z3="9.79163848"
                        zFract="0.32885105"/>
                  <atom elementType="O"
                        id="a28"
                        x3="6.43930267"
                        xFract="0.53271971"
                        y3="12.8738197"
                        yFract="0.97512685"
                        z3="9.63965196"
                        zFract="0.3237466"/>
                  <atom elementType="O"
                        id="a29"
                        x3="6.8792127"
                        xFract="0.56911321"
                        y3="5.64896051"
                        yFract="0.42788024"
                        z3="8.73988486"
                        zFract="0.29352803"/>
                  <atom elementType="O"
                        id="a30"
                        x3="10.01293458"
                        xFract="0.82836417"
                        y3="0.53821361"
                        yFract="0.04076696"
                        z3="10.18708637"
                        zFract="0.34213213"/>
                  <atom elementType="O"
                        id="a31"
                        x3="9.265829"
                        xFract="0.76655657"
                        y3="6.34784478"
                        yFract="0.4808172"
                        z3="10.07486754"
                        zFract="0.33836327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="O15Ti16">
                  <atomArray count="15 16" elementType="O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1005.8630000000004</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
