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                  <bond atomRefs2="a123 a124" order="S"/>
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                  <bond atomRefs2="a128 a133" order="S"/>
                  <bond atomRefs2="a129 a137" order="S"/>
                  <bond atomRefs2="a130 a136" order="S"/>
                  <bond atomRefs2="a130 a137" order="S"/>
                  <bond atomRefs2="a131 a137" order="S"/>
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                  <bond atomRefs2="a132 a138" order="S"/>
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                  <bond atomRefs2="a134 a139" order="S"/>
                  <bond atomRefs2="a134 a138" order="S"/>
                  <bond atomRefs2="a135 a139" order="S"/>
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                  <bond atomRefs2="a136 a137" order="S"/>
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                  <bond atomRefs2="a137 a138" order="S"/>
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                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
               </bondArray>
               <formula concise="CCe3Ni128O10Sm">
                  <atomArray count="1 3 128 10 1" elementType="C Ce Ni O Sm"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8255.467900000012</scalar>
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            <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">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-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>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1391.0000</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">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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>
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               <parameter dictRef="v:ldaul">
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               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="6">0.0 0.0 5.5 5.0 0.0 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="6">0.0 0.0 1.0 1.0 0.0 0.0</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE Ce 23Dec2003|PAW_PBE Sm_3 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 6.00 12.00 11.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">128 7 3 1 1 3</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.9019837372</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.9509918687</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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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="1.73774797"
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                        y3="1.73774797"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.47549593"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="1.73774797"
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                        y3="5.2132439"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="3.47549593"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="5.2132439"
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                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        y3="3.47549593"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="6.95099187"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="8.68873983"
                        yFract="0.6250"
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         </module>
      </module>
   </module>
</module>
