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                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
               </bondArray>
               <formula concise="O32Ti16">
                  <atomArray count="32 16" elementType="O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1277.8527999999992</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">384.0000</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 32</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="0.75547498"
                        xFract="0.0625"
                        y3="3.30054998"
                        yFract="0.2500"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="2.26642489"
                        xFract="0.18749999"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="0.75547498"
                        xFract="0.0625"
                        y3="9.90164995"
                        yFract="0.7500"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="2.26642489"
                        xFract="0.18749999"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="3.77737492"
                        xFract="0.3125"
                        y3="3.30054998"
                        yFract="0.2500"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="5.28832483"
                        xFract="0.43749999"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="3.77737492"
                        xFract="0.3125"
                        y3="9.90164995"
                        yFract="0.7500"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="5.28832483"
                        xFract="0.43749999"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="6.79927486"
                        xFract="0.5625"
                        y3="3.30054998"
                        yFract="0.2500"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="8.31022477"
                        xFract="0.6875"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="6.79927486"
                        xFract="0.5625"
                        y3="9.90164995"
                        yFract="0.7500"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="8.31022477"
                        xFract="0.6875"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="9.8211748"
                        xFract="0.8125"
                        y3="3.30054998"
                        yFract="0.2500"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="9.8211748"
                        xFract="0.8125"
                        y3="9.90164995"
                        yFract="0.7500"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.75547498"
                        xFract="0.0625"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.0640342"
                        zFract="0.27082966"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.75547498"
                        xFract="0.0625"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="8.0640342"
                        zFract="0.27082966"/>
                  <atom elementType="O"
                        id="a19"
                        x3="3.77737492"
                        xFract="0.3125"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.0640342"
                        zFract="0.27082966"/>
                  <atom elementType="O"
                        id="a20"
                        x3="3.77737492"
                        xFract="0.3125"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="8.0640342"
                        zFract="0.27082966"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.79927486"
                        xFract="0.5625"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.0640342"
                        zFract="0.27082966"/>
                  <atom elementType="O"
                        id="a22"
                        x3="6.79927486"
                        xFract="0.5625"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="8.0640342"
                        zFract="0.27082966"/>
                  <atom elementType="O"
                        id="a23"
                        x3="9.8211748"
                        xFract="0.8125"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.0640342"
                        zFract="0.27082966"/>
                  <atom elementType="O"
                        id="a24"
                        x3="9.8211748"
                        xFract="0.8125"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="8.0640342"
                        zFract="0.27082966"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.26642489"
                        xFract="0.18749999"
                        y3="4.52886683"
                        yFract="0.3430388"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a26"
                        x3="2.26642489"
                        xFract="0.18749999"
                        y3="2.07223314"
                        yFract="0.1569612"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.26642489"
                        xFract="0.18749999"
                        y3="11.12996679"
                        yFract="0.8430388"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a28"
                        x3="2.26642489"
                        xFract="0.18749999"
                        y3="8.67333311"
                        yFract="0.6569612"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a29"
                        x3="5.28832483"
                        xFract="0.43749999"
                        y3="4.52886683"
                        yFract="0.3430388"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a30"
                        x3="5.28832483"
                        xFract="0.43749999"
                        y3="2.07223314"
                        yFract="0.1569612"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a31"
                        x3="5.28832483"
                        xFract="0.43749999"
                        y3="11.12996679"
                        yFract="0.8430388"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.28832483"
                        xFract="0.43749999"
                        y3="8.67333311"
                        yFract="0.6569612"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a33"
                        x3="8.31022477"
                        xFract="0.6875"
                        y3="4.52886683"
                        yFract="0.3430388"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a34"
                        x3="8.31022477"
                        xFract="0.6875"
                        y3="2.07223314"
                        yFract="0.1569612"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a35"
                        x3="8.31022477"
                        xFract="0.6875"
                        y3="11.12996679"
                        yFract="0.8430388"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a36"
                        x3="8.31022477"
                        xFract="0.6875"
                        y3="8.67333311"
                        yFract="0.6569612"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a37"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="4.52886683"
                        yFract="0.3430388"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a38"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="2.07223314"
                        yFract="0.1569612"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a39"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="11.12996679"
                        yFract="0.8430388"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a40"
                        x3="11.33212471"
                        xFract="0.93749999"
                        y3="8.67333311"
                        yFract="0.6569612"
                        z3="9.28659069"
                        zFract="0.31188908"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.75547498"
                        xFract="0.0625"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.50914719"
                        zFract="0.3529485"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.75547498"
                        xFract="0.0625"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="10.50914719"
                        zFract="0.3529485"/>
                  <atom elementType="O"
                        id="a43"
                        x3="3.77737492"
                        xFract="0.3125"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.50914719"
                        zFract="0.3529485"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.77737492"
                        xFract="0.3125"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="10.50914719"
                        zFract="0.3529485"/>
                  <atom elementType="O"
                        id="a45"
                        x3="6.79927486"
                        xFract="0.5625"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.50914719"
                        zFract="0.3529485"/>
                  <atom elementType="O"
                        id="a46"
                        x3="6.79927486"
                        xFract="0.5625"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="10.50914719"
                        zFract="0.3529485"/>
                  <atom elementType="O"
                        id="a47"
                        x3="9.8211748"
                        xFract="0.8125"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.50914719"
                        zFract="0.3529485"/>
                  <atom elementType="O"
                        id="a48"
                        x3="9.8211748"
                        xFract="0.8125"
                        y3="6.60109997"
                        yFract="0.5000"
                        z3="10.50914719"
                        zFract="0.3529485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a41" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
               </bondArray>
               <formula concise="O32Ti16">
                  <atomArray count="32 16" elementType="O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1277.8527999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
