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        xmlns:xi="http://www.w3.org/2001/XInclude"
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               <formula concise="Ce27O54Pt8">
                  <atomArray count="27 54 8" elementType="Ce O Pt"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6207.723599999984</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">415</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.5E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</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">725.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
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               <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">91</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">7</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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                  <array dataType="xsd:integer" size="4">-1 3 3 -1</array>
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                  <array dataType="xsd:double" size="4">0.000 4.000 4.000 0.000</array>
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               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="4">0.000 0.000 0.000 0.000</array>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_GGA Pt 05Jan2001|PAW_GGA Ce_3 11May2000|PAW_GGA Ce 29Sep2000|PAW_GGA O 05Jan2001</array>
                  <array dictRef="cc:atomType" size="4">Pt Ce Ce O</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-698.75939268</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-698.67836647</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-698.71887958</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.9248</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1487016E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.453008535</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.453008534689381</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.792785258</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">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="5.69309"
                        xFract="0.25344116"
                        y3="4.83316"
                        yFract="0.48728266"
                        z3="16.98945"
                        zFract="0.95485051"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="7.03121"
                        xFract="0.48576042"
                        y3="2.54229"
                        yFract="0.2563155"
                        z3="16.97776"
                        zFract="0.9541935"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.86419"
                        xFract="0.1911891"
                        y3="6.36442"
                        yFract="0.64166539"
                        z3="14.91891"
                        zFract="0.83848087"/>
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                        id="a4"
                        x3="8.44988"
                        xFract="0.64256731"
                        y3="1.88889"
                        yFract="0.19043925"
                        z3="14.92067"
                        zFract="0.83857978"/>
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                        id="a5"
                        x3="5.81607"
                        xFract="0.42273314"
                        y3="1.68789"
                        yFract="0.17017428"
                        z3="14.87675"
                        zFract="0.83611137"/>
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                        id="a6"
                        x3="7.27301"
                        xFract="0.4237476"
                        y3="4.19126"
                        yFract="0.42256584"
                        z3="14.88449"
                        zFract="0.83654637"/>
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                        id="a7"
                        x3="4.39274"
                        xFract="0.17499648"
                        y3="4.13701"
                        yFract="0.41709632"
                        z3="14.87946"
                        zFract="0.83626368"/>
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                        id="a8"
                        x3="3.21281"
                        xFract="0.18924352"
                        y3="1.81069"
                        yFract="0.18255507"
                        z3="14.73865"
                        zFract="0.82834979"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="13.30527"
                        xFract="0.99480677"
                        y3="3.31123"
                        yFract="0.33384058"
                        z3="12.1374"
                        zFract="0.6821529"/>
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                        id="a10"
                        x3="15.2178"
                        xFract="0.99420937"
                        y3="6.63568"
                        yFract="0.66901402"
                        z3="12.16569"
                        zFract="0.68374287"/>
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                        id="a11"
                        x3="13.36945"
                        xFract="0.6699535"
                        y3="9.86657"
                        yFract="0.99475467"
                        z3="12.18004"
                        zFract="0.68454937"/>
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                        id="a12"
                        x3="3.81767"
                        xFract="0.1111109"
                        y3="4.40827"
                        yFract="0.44444494"
                        z3="5.77928"
                        zFract="0.3248103"/>
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                        id="a13"
                        x3="5.7265"
                        xFract="0.22222192"
                        y3="5.51033"
                        yFract="0.55555542"
                        z3="8.89639"
                        zFract="0.49999985"/>
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                        id="a14"
                        x3="0.01374"
                        xFract="0.00103031"
                        y3="0.00336"
                        yFract="0.00033876"
                        z3="12.25642"
                        zFract="0.68884212"/>
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                        id="a15"
                        x3="5.7265"
                        xFract="0.11111093"
                        y3="7.71446"
                        yFract="0.77777739"
                        z3="5.77928"
                        zFract="0.3248103"/>
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                        id="a16"
                        x3="7.63534"
                        xFract="0.22222231"
                        y3="8.81653"
                        yFract="0.88888888"
                        z3="8.89639"
                        zFract="0.49999985"/>
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                        id="a17"
                        x3="3.81767"
                        xFract="0.22222239"
                        y3="2.20413"
                        yFract="0.22222197"
                        z3="8.89639"
                        zFract="0.49999985"/>
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                        id="a18"
                        x3="5.7265"
                        xFract="0.44444388"
                        y3="1.10207"
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                        id="a20"
                        x3="9.54242"
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                        y3="9.86534"
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                        z3="12.07096"
                        zFract="0.6784188"/>
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                        id="a21"
                        x3="7.63534"
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                        id="a22"
                        x3="9.54417"
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                        yFract="0.55555542"
                        z3="8.89639"
                        zFract="0.49999985"/>
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                        id="a23"
                        x3="5.73334"
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                  <bond atomRefs2="a29 a42" order="S"/>
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                  <bond atomRefs2="a30 a61" order="S"/>
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                  <bond atomRefs2="a30 a79" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
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                  <bond atomRefs2="a33 a67" order="S"/>
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                  <bond atomRefs2="a35 a87" order="S"/>
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                  <bond atomRefs2="a35 a82" order="S"/>
                  <bond atomRefs2="a35 a89" order="S"/>
               </bondArray>
               <formula concise="Ce27O54Pt8">
                  <atomArray count="27 54 8" elementType="Ce O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6207.723599999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/27Ce.54O.8Pt">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
