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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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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                  <bond atomRefs2="a84 a85" order="S"/>
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               <parameter dictRef="v:ediffg">
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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">-446.14440580</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-446.03986135</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-446.09213357</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.5723</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3066503E-04</array>
                  </module>
               </property>
            </propertyList>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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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                  <bond atomRefs2="a43 a46" order="S"/>
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                  <bond atomRefs2="a44 a56" order="S"/>
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                  <bond atomRefs2="a44 a68" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
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                  <bond atomRefs2="a46 a70" order="S"/>
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                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a67" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a69" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a68" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a58 a70" order="S"/>
                  <bond atomRefs2="a58 a71" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a83" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a84" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a85" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a86" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a80" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a86" order="S"/>
                  <bond atomRefs2="a74 a86" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a79 a85" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a86" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
               </bondArray>
               <formula concise="C6H7NPd72">
                  <atomArray count="6 7 1 72" elementType="C H N Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7748.310900000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
