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        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"
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         <module dictRef="cc:environment" id="environment">
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               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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         <module dictRef="cc:initialization" id="initialization">
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                  <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>
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                        y3="3.32700614"
                        yFract="0.25200392"
                        z3="9.1338633"
                        zFract="0.30675975"/>
                  <atom elementType="Ti"
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                        x3="2.22609286"
                        xFract="0.18416335"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.02044248"
                        zFract="0.33653541"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="0.76600993"
                        xFract="0.06337155"
                        y3="9.8751938"
                        yFract="0.74799608"
                        z3="9.1338633"
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                  <atom elementType="Ti"
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                        y3="6.60109997"
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                        z3="9.50006821"
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                        z3="9.13823342"
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                        yFract="0.0000"
                        z3="9.77960081"
                        zFract="0.32844677"/>
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                        y3="9.91149074"
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                        z3="9.13823342"
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                        y3="6.60109997"
                        yFract="0.5000"
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                        zFract="0.32528749"/>
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                        z3="9.23311152"
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                        z3="9.10096934"
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                        yFract="0.0000"
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               </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 27</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="0.76772577"
                        xFract="0.0635135"
                        y3="3.32468423"
                        yFract="0.25182805"
                        z3="9.13405984"
                        zFract="0.30676635"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="2.22358294"
                        xFract="0.18395571"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.03120539"
                        zFract="0.33689688"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="0.76772577"
                        xFract="0.0635135"
                        y3="9.87751571"
                        yFract="0.74817195"
                        z3="9.13405984"
                        zFract="0.30676635"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="2.27453996"
                        xFract="0.18817135"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="9.49890985"
                        zFract="0.3190198"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="3.78964469"
                        xFract="0.31351507"
                        y3="3.29139483"
                        yFract="0.24930654"
                        z3="9.14147186"
                        zFract="0.30701528"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="5.30588153"
                        xFract="0.43895245"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.80258571"
                        zFract="0.32921872"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="3.78964469"
                        xFract="0.31351507"
                        y3="9.9108051"
                        yFract="0.75069346"
                        z3="9.14147186"
                        zFract="0.30701528"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="5.55212257"
                        xFract="0.45932383"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="9.68497354"
                        zFract="0.32526872"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="6.78958252"
                        xFract="0.56169816"
                        y3="3.27766109"
                        yFract="0.24826628"
                        z3="9.23783944"
                        zFract="0.31025178"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="8.48731275"
                        xFract="0.70215038"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.43928733"
                        zFract="0.31701738"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="6.78958252"
                        xFract="0.56169816"
                        y3="9.92453884"
                        yFract="0.75173372"
                        z3="9.23783944"
                        zFract="0.31025178"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="8.30429606"
                        xFract="0.68700952"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="9.24921247"
                        zFract="0.31063374"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="9.82725973"
                        xFract="0.8130034"
                        y3="3.27197169"
                        yFract="0.24783534"
                        z3="9.09603889"
                        zFract="0.30548942"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="11.17324143"
                        xFract="0.92435568"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.28197009"
                        zFract="0.3117339"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="9.82725973"
                        xFract="0.8130034"
                        y3="9.93022824"
                        yFract="0.75216466"
                        z3="9.09603889"
                        zFract="0.30548942"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="11.05627103"
                        xFract="0.91467878"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="9.6470899"
                        zFract="0.32399641"/>
                  <atom elementType="O"
                        id="a17"
                        x3="6.69114351"
                        xFract="0.55355436"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="8.21582118"
                        zFract="0.27592741"/>
                  <atom elementType="O"
                        id="a18"
                        x3="9.75676941"
                        xFract="0.80717178"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.03791367"
                        zFract="0.26995241"/>
                  <atom elementType="O"
                        id="a19"
                        x3="9.89791726"
                        xFract="0.81884886"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="8.1882756"
                        zFract="0.2750023"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.28627689"
                        xFract="0.18914234"
                        y3="4.68773571"
                        yFract="0.35507232"
                        z3="8.82284299"
                        zFract="0.29631417"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.27113979"
                        xFract="0.18789006"
                        y3="2.02681866"
                        yFract="0.15352128"
                        z3="9.33932849"
                        zFract="0.31366027"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.27113979"
                        xFract="0.18789006"
                        y3="11.17538128"
                        yFract="0.84647872"
                        z3="9.33932849"
                        zFract="0.31366027"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.28627689"
                        xFract="0.18914234"
                        y3="8.51446423"
                        yFract="0.64492768"
                        z3="8.82284299"
                        zFract="0.29631417"/>
                  <atom elementType="O"
                        id="a24"
                        x3="5.26076322"
                        xFract="0.43521984"
                        y3="4.5537121"
                        yFract="0.3449207"
                        z3="9.40760752"
                        zFract="0.31595342"/>
                  <atom elementType="O"
                        id="a25"
                        x3="5.26028891"
                        xFract="0.4351806"
                        y3="1.96296002"
                        yFract="0.14868431"
                        z3="9.03546164"
                        zFract="0.30345494"/>
                  <atom elementType="O"
                        id="a26"
                        x3="5.26028891"
                        xFract="0.4351806"
                        y3="11.23923991"
                        yFract="0.85131569"
                        z3="9.03546164"
                        zFract="0.30345494"/>
                  <atom elementType="O"
                        id="a27"
                        x3="5.26076322"
                        xFract="0.43521984"
                        y3="8.64848784"
                        yFract="0.6550793"
                        z3="9.40760752"
                        zFract="0.31595342"/>
                  <atom elementType="O"
                        id="a28"
                        x3="8.31235941"
                        xFract="0.68767659"
                        y3="4.52740548"
                        yFract="0.34292811"
                        z3="9.19227335"
                        zFract="0.30872145"/>
                  <atom elementType="O"
                        id="a29"
                        x3="8.28633912"
                        xFract="0.68552395"
                        y3="1.99510396"
                        yFract="0.15111905"
                        z3="9.12844413"
                        zFract="0.30657775"/>
                  <atom elementType="O"
                        id="a30"
                        x3="8.28633912"
                        xFract="0.68552395"
                        y3="11.20709597"
                        yFract="0.84888095"
                        z3="9.12844413"
                        zFract="0.30657775"/>
                  <atom elementType="O"
                        id="a31"
                        x3="8.31235941"
                        xFract="0.68767659"
                        y3="8.67479445"
                        yFract="0.65707189"
                        z3="9.19227335"
                        zFract="0.30872145"/>
                  <atom elementType="O"
                        id="a32"
                        x3="11.34443229"
                        xFract="0.93851819"
                        y3="4.55631185"
                        yFract="0.34511762"
                        z3="9.35808987"
                        zFract="0.31429037"/>
                  <atom elementType="O"
                        id="a33"
                        x3="11.40572981"
                        xFract="0.9435893"
                        y3="2.0118133"
                        yFract="0.1523847"
                        z3="8.89261421"
                        zFract="0.29865743"/>
                  <atom elementType="O"
                        id="a34"
                        x3="11.40572981"
                        xFract="0.9435893"
                        y3="11.19038664"
                        yFract="0.8476153"
                        z3="8.89261421"
                        zFract="0.29865743"/>
                  <atom elementType="O"
                        id="a35"
                        x3="11.34443229"
                        xFract="0.93851819"
                        y3="8.64588808"
                        yFract="0.65488238"
                        z3="9.35808987"
                        zFract="0.31429037"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.46117196"
                        xFract="0.03815248"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.53426437"
                        zFract="0.35379206"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.79023955"
                        xFract="0.06537605"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="10.45886623"
                        zFract="0.35125982"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.82692922"
                        xFract="0.3165996"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.9501161"
                        zFract="0.36775839"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.73297442"
                        xFract="0.30882677"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="10.49830415"
                        zFract="0.35258434"/>
                  <atom elementType="O"
                        id="a40"
                        x3="6.98949898"
                        xFract="0.57823713"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.54069063"
                        zFract="0.35400788"/>
                  <atom elementType="O"
                        id="a41"
                        x3="6.94091836"
                        xFract="0.57421808"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="10.76731846"
                        zFract="0.36161915"/>
                  <atom elementType="O"
                        id="a42"
                        x3="9.88713175"
                        xFract="0.81795658"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.61363164"
                        zFract="0.3564576"/>
                  <atom elementType="O"
                        id="a43"
                        x3="9.68239096"
                        xFract="0.8010185"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="10.74377256"
                        zFract="0.36082837"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="O27Ti16">
                  <atomArray count="27 16" elementType="O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1197.8557999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
