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                  <bond atomRefs2="a92 a106" order="S"/>
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                  <bond atomRefs2="a95 a100" order="S"/>
                  <bond atomRefs2="a95 a104" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a96 a99" order="S"/>
                  <bond atomRefs2="a96 a100" order="S"/>
                  <bond atomRefs2="a97 a117" order="S"/>
                  <bond atomRefs2="a98 a116" order="S"/>
                  <bond atomRefs2="a99 a113" order="S"/>
                  <bond atomRefs2="a99 a120" order="S"/>
                  <bond atomRefs2="a100 a118" order="S"/>
                  <bond atomRefs2="a100 a120" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a114" order="S"/>
                  <bond atomRefs2="a101 a116" order="S"/>
                  <bond atomRefs2="a103 a115" order="S"/>
                  <bond atomRefs2="a103 a116" order="S"/>
                  <bond atomRefs2="a104 a114" order="S"/>
                  <bond atomRefs2="a104 a118" order="S"/>
                  <bond atomRefs2="a106 a119" order="S"/>
                  <bond atomRefs2="a107 a117" order="S"/>
                  <bond atomRefs2="a108 a113" order="S"/>
                  <bond atomRefs2="a109 a119" order="S"/>
                  <bond atomRefs2="a110 a119" order="S"/>
                  <bond atomRefs2="a112 a120" order="S"/>
                  <bond atomRefs2="a112 a114" order="S"/>
               </bondArray>
               <formula concise="O8Pd96Ti16">
                  <atomArray count="8 96 16" elementType="O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">11110.187200000013</scalar>
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            </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">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">1200.0000</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>
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               <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">
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               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="3">0.0 1.0 0.0</array>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.00 12.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">96 16 8</array>
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            </module>
         </module>
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                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a74 a86" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a76 a93" order="S"/>
                  <bond atomRefs2="a76 a104" order="S"/>
                  <bond atomRefs2="a76 a98" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a77 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a95" order="S"/>
                  <bond atomRefs2="a78 a100" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a106" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a101" order="S"/>
                  <bond atomRefs2="a80 a103" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a101" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a88" order="S"/>
                  <bond atomRefs2="a82 a111" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a88" order="S"/>
                  <bond atomRefs2="a83 a111" order="S"/>
                  <bond atomRefs2="a84 a97" order="S"/>
                  <bond atomRefs2="a84 a108" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a84 a90" order="S"/>
                  <bond atomRefs2="a84 a111" order="S"/>
                  <bond atomRefs2="a85 a106" order="S"/>
                  <bond atomRefs2="a85 a105" order="S"/>
                  <bond atomRefs2="a85 a92" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a105" order="S"/>
                  <bond atomRefs2="a86 a103" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a94" order="S"/>
                  <bond atomRefs2="a87 a93" order="S"/>
                  <bond atomRefs2="a87 a98" order="S"/>
                  <bond atomRefs2="a87 a105" order="S"/>
                  <bond atomRefs2="a87 a101" order="S"/>
                  <bond atomRefs2="a88 a95" order="S"/>
                  <bond atomRefs2="a88 a94" order="S"/>
                  <bond atomRefs2="a88 a101" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a89 a96" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a89 a112" order="S"/>
                  <bond atomRefs2="a89 a111" order="S"/>
                  <bond atomRefs2="a89 a95" order="S"/>
                  <bond atomRefs2="a90 a96" order="S"/>
                  <bond atomRefs2="a90 a99" order="S"/>
                  <bond atomRefs2="a90 a111" order="S"/>
                  <bond atomRefs2="a91 a110" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a106" order="S"/>
                  <bond atomRefs2="a92 a109" order="S"/>
                  <bond atomRefs2="a92 a105" order="S"/>
                  <bond atomRefs2="a92 a106" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
                  <bond atomRefs2="a93 a94" order="S"/>
                  <bond atomRefs2="a93 a98" order="S"/>
                  <bond atomRefs2="a93 a105" order="S"/>
                  <bond atomRefs2="a93 a109" order="S"/>
                  <bond atomRefs2="a94 a104" order="S"/>
                  <bond atomRefs2="a95 a100" order="S"/>
                  <bond atomRefs2="a95 a104" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a96 a99" order="S"/>
                  <bond atomRefs2="a96 a100" order="S"/>
                  <bond atomRefs2="a97 a117" order="S"/>
                  <bond atomRefs2="a98 a116" order="S"/>
                  <bond atomRefs2="a99 a113" order="S"/>
                  <bond atomRefs2="a99 a120" order="S"/>
                  <bond atomRefs2="a100 a118" order="S"/>
                  <bond atomRefs2="a100 a120" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a114" order="S"/>
                  <bond atomRefs2="a101 a116" order="S"/>
                  <bond atomRefs2="a103 a115" order="S"/>
                  <bond atomRefs2="a103 a116" order="S"/>
                  <bond atomRefs2="a104 a114" order="S"/>
                  <bond atomRefs2="a104 a118" order="S"/>
                  <bond atomRefs2="a106 a119" order="S"/>
                  <bond atomRefs2="a107 a117" order="S"/>
                  <bond atomRefs2="a108 a113" order="S"/>
                  <bond atomRefs2="a109 a119" order="S"/>
                  <bond atomRefs2="a110 a119" order="S"/>
                  <bond atomRefs2="a112 a120" order="S"/>
                  <bond atomRefs2="a112 a114" order="S"/>
               </bondArray>
               <formula concise="O8Pd96Ti16">
                  <atomArray count="8 96 16" elementType="O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">11110.187200000013</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
