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                  <bond atomRefs2="a22 a79" order="S"/>
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                  <bond atomRefs2="a23 a80" order="S"/>
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                  <bond atomRefs2="a24 a69" order="S"/>
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                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a80" order="S"/>
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                  <bond atomRefs2="a25 a26" order="S"/>
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                  <bond atomRefs2="a25 a61" order="S"/>
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                  <bond atomRefs2="a26 a27" order="S"/>
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                  <bond atomRefs2="a83 a91" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a87" order="S"/>
               </bondArray>
               <formula concise="C2H6Ce27Cl2O54">
                  <atomArray count="2 6 27 2 54" elementType="C H Ce Cl O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4742.026999999993</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H4Cl2.27Ce.H2O.HO.52O/c3-1-2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;1H2;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1">
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               </formula>
            </molecule>
            <parameterList>
               <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">676.0000</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:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">3 -1 -1 -1 -1</array>
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               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">5.5 0.0 0.0 0.0 0.0</array>
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               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">1.0 0.0 0.0 0.0 0.0</array>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ce 23Dec2003|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Cl 17Jan2003</array>
                  <array dictRef="cc:atomType" size="5">Ce O C H Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">140.115 16.000 12.011 1.000 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">12.000 6.000 4.000 1.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">27 54 2 6 2</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">11.661299944 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-5.830649972 10.098981993 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 22.934499741</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H4Cl2.27Ce.H2O.HO.52O/c3-1-2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;1H2;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
