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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 cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
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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="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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               <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">1030.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</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">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Ni 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">C H Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 1.000 58.690 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 1.000 10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">8 32 96 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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="8">1 2 3 4 5 6 7 8</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">52.060</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">49.654</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-517.32388321</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-517.22931377</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-517.29236007</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8758</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8735355E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.039148200868825</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.026100181546163</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
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                        y3="1.2703"
                        yFract="0.14639117"
                        z3="12.99573"
                        zFract="0.60556841"/>
                  <atom elementType="C"
                        id="a2"
                        x3="9.11601"
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                        y3="2.2389"
                        yFract="0.258014"
                        z3="15.56469"
                        zFract="0.72757455"/>
                  <atom elementType="C"
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                        y3="3.56226"
                        yFract="0.41051988"
                        z3="12.12077"
                        zFract="0.56037477"/>
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                        x3="9.19688"
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                        y3="0.87044"
                        yFract="0.10031074"
                        z3="15.30425"
                        zFract="0.71700192"/>
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                        x3="8.52081"
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                        y3="2.6524"
                        yFract="0.30566633"
                        z3="13.24421"
                        zFract="0.61553456"/>
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                        id="a6"
                        x3="8.94483"
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                        y3="0.38861"
                        yFract="0.04478397"
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                        zFract="0.6557717"/>
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                        x3="8.79032"
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                        y3="3.12649"
                        yFract="0.36030113"
                        z3="14.53956"
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                        y3="5.06289"
                        yFract="0.58345461"
                        z3="12.28128"
                        zFract="0.56508743"/>
                  <atom elementType="H"
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                        x3="3.3625"
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                        yFract="0.22465277"
                        z3="8.33805"
                        zFract="0.39300579"/>
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                        id="a10"
                        x3="7.10473"
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                        yFract="0.47506775"
                        z3="8.62467"
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                        id="a11"
                        x3="8.04193"
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                        yFract="0.64002201"
                        z3="11.34642"
                        zFract="0.51945458"/>
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                        x3="8.39629"
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                        yFract="0.10481091"
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                        x3="12.11284"
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                        id="a15"
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               <formula concise="C8H32Ni96O">
                  <atomArray count="8 32 96 1" elementType="C H Ni O"/>
               </formula>
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               </property>
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            </molecule>
         </module>
      </module>
   </module>
</module>
