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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">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.056802448069625</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="a172 a256" order="S"/>
                  <bond atomRefs2="a172 a192" order="S"/>
                  <bond atomRefs2="a173 a187" order="S"/>
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                  <bond atomRefs2="a174 a258" order="S"/>
                  <bond atomRefs2="a174 a186" order="S"/>
                  <bond atomRefs2="a175 a259" order="S"/>
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                  <bond atomRefs2="a176 a260" order="S"/>
                  <bond atomRefs2="a176 a188" order="S"/>
                  <bond atomRefs2="a177 a261" order="S"/>
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                  <bond atomRefs2="a178 a182" order="S"/>
                  <bond atomRefs2="a178 a262" order="S"/>
                  <bond atomRefs2="a179 a263" order="S"/>
                  <bond atomRefs2="a179 a181" order="S"/>
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                  <bond atomRefs2="a180 a184" order="S"/>
                  <bond atomRefs2="a181 a265" order="S"/>
                  <bond atomRefs2="a182 a266" order="S"/>
                  <bond atomRefs2="a183 a267" order="S"/>
                  <bond atomRefs2="a184 a268" order="S"/>
                  <bond atomRefs2="a185 a269" order="S"/>
                  <bond atomRefs2="a186 a270" order="S"/>
                  <bond atomRefs2="a187 a271" order="S"/>
                  <bond atomRefs2="a188 a272" order="S"/>
                  <bond atomRefs2="a189 a273" order="S"/>
                  <bond atomRefs2="a190 a274" order="S"/>
                  <bond atomRefs2="a191 a275" order="S"/>
                  <bond atomRefs2="a192 a276" order="S"/>
                  <bond atomRefs2="a217 a268" order="S"/>
                  <bond atomRefs2="a217 a229" order="S"/>
                  <bond atomRefs2="a218 a266" order="S"/>
                  <bond atomRefs2="a218 a232" order="S"/>
                  <bond atomRefs2="a219 a234" order="S"/>
                  <bond atomRefs2="a219 a275" order="S"/>
                  <bond atomRefs2="a220 a235" order="S"/>
                  <bond atomRefs2="a220 a273" order="S"/>
                  <bond atomRefs2="a221 a272" order="S"/>
                  <bond atomRefs2="a221 a237" order="S"/>
                  <bond atomRefs2="a222 a239" order="S"/>
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                  <bond atomRefs2="a226 a261" order="S"/>
                  <bond atomRefs2="a226 a247" order="S"/>
                  <bond atomRefs2="a227 a260" order="S"/>
                  <bond atomRefs2="a227 a249" order="S"/>
                  <bond atomRefs2="a228 a258" order="S"/>
                  <bond atomRefs2="a228 a252" order="S"/>
                  <bond atomRefs2="a277 a283" order="S"/>
                  <bond atomRefs2="a277 a278" order="S"/>
                  <bond atomRefs2="a277 a288" order="S"/>
                  <bond atomRefs2="a278 a286" order="S"/>
                  <bond atomRefs2="a278 a279" order="S"/>
                  <bond atomRefs2="a279 a287" order="S"/>
                  <bond atomRefs2="a279 a280" order="S"/>
                  <bond atomRefs2="a280 a281" order="S"/>
                  <bond atomRefs2="a280 a283" order="S"/>
                  <bond atomRefs2="a281 a290" order="S"/>
                  <bond atomRefs2="a281 a289" order="S"/>
                  <bond atomRefs2="a281 a284" order="S"/>
                  <bond atomRefs2="a282 a292" order="S"/>
                  <bond atomRefs2="a282 a293" order="S"/>
                  <bond atomRefs2="a282 a285" order="S"/>
                  <bond atomRefs2="a282 a294" order="S"/>
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                  <bond atomRefs2="a285 a295" order="S"/>
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               <formula concise="C102H130N48O3Zn12">
                  <atomArray count="102 130 48 3 12" elementType="C H N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2730.319199999998</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0150</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">940.0000</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">0.03</scalar>
               </parameter>
               <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: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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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="7">PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE Zn 06Sep2000|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">H C Zn N C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">1.000 12.011 65.390 14.001 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">1.000 4.000 12.000 5.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">120 96 12 48 6 3 10</array>
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               </module>
               <module cmlx:templateRef="forces" id="forces">
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                          dataType="xsd:double"
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1867.30743721</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1867.30743721</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1867.30743721</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1230</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.5232633E-02</array>
                  </module>
               </property>
            </propertyList>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.056802448069625</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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               <formula concise="C102H130N48O3Zn12">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2730.319199999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
