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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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               <formula convention="iupac:inchi" inline="InChI=1S/27Ce.54O.8Pt">
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            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <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>
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               <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>
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               <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>
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               <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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               <parameter dictRef="v:ldauu">
                  <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>
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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">-698.91241549</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-698.82088151</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-698.86664850</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8703</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2789058E-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>
                  <atom elementType="Pt"
                        id="a1"
                        x3="5.73774"
                        xFract="0.25674284"
                        y3="4.8450"
                        yFract="0.48847638"
                        z3="16.97334"
                        zFract="0.95394508"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="7.0264"
                        xFract="0.48642829"
                        y3="2.52071"
                        yFract="0.25413979"
                        z3="16.96038"
                        zFract="0.9532167"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.86272"
                        xFract="0.19086415"
                        y3="6.36832"
                        yFract="0.64205859"
                        z3="14.8952"
                        zFract="0.8371483"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="8.43142"
                        xFract="0.64195262"
                        y3="1.86911"
                        yFract="0.18844501"
                        z3="14.89297"
                        zFract="0.83702297"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="5.77151"
                        xFract="0.41883187"
                        y3="1.6881"
                        yFract="0.17019545"
                        z3="14.88614"
                        zFract="0.83663911"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="7.28569"
                        xFract="0.42449783"
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                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
               </bondArray>
               <formula concise="Ce27O54Pt8">
                  <atomArray count="27 54 8" elementType="Ce O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/27Ce.54O.8Pt">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
