<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        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">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jul 12 2022 11:36:42) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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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">33.0128</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">60.0</scalar>
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                  <bond atomRefs2="a77 a116" order="S"/>
                  <bond atomRefs2="a77 a117" order="S"/>
                  <bond atomRefs2="a78 a118" order="S"/>
                  <bond atomRefs2="a78 a119" order="S"/>
                  <bond atomRefs2="a79 a121" order="S"/>
                  <bond atomRefs2="a79 a120" order="S"/>
                  <bond atomRefs2="a80 a122" order="S"/>
                  <bond atomRefs2="a80 a123" order="S"/>
                  <bond atomRefs2="a81 a124" order="S"/>
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                  <bond atomRefs2="a82 a126" order="S"/>
                  <bond atomRefs2="a83 a128" order="S"/>
                  <bond atomRefs2="a83 a129" order="S"/>
                  <bond atomRefs2="a84 a130" order="S"/>
                  <bond atomRefs2="a85 a132" order="S"/>
                  <bond atomRefs2="a85 a133" order="S"/>
                  <bond atomRefs2="a86 a134" order="S"/>
                  <bond atomRefs2="a86 a135" order="S"/>
                  <bond atomRefs2="a87 a136" order="S"/>
                  <bond atomRefs2="a87 a137" order="S"/>
                  <bond atomRefs2="a88 a139" order="S"/>
                  <bond atomRefs2="a88 a138" order="S"/>
                  <bond atomRefs2="a89 a141" order="S"/>
                  <bond atomRefs2="a89 a140" order="S"/>
                  <bond atomRefs2="a90 a142" order="S"/>
                  <bond atomRefs2="a90 a143" order="S"/>
                  <bond atomRefs2="a92 a146" order="S"/>
                  <bond atomRefs2="a92 a147" order="S"/>
                  <bond atomRefs2="a93 a148" order="S"/>
                  <bond atomRefs2="a93 a149" order="S"/>
                  <bond atomRefs2="a94 a150" order="S"/>
                  <bond atomRefs2="a94 a151" order="S"/>
                  <bond atomRefs2="a95 a152" order="S"/>
                  <bond atomRefs2="a95 a153" order="S"/>
                  <bond atomRefs2="a96 a154" order="S"/>
                  <bond atomRefs2="a96 a155" order="S"/>
                  <bond atomRefs2="a97 a156" order="S"/>
                  <bond atomRefs2="a97 a157" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a158 a160" order="S"/>
               </bondArray>
               <formula concise="CH60Ni64O35">
                  <atomArray count="1 60 64 35" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4328.3673000000035</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</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">914.0000</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">0.10</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: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>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">Ni O O H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.690 16.000 16.000 1.000 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.000 6.000 6.000 1.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">64 3 30 60 1 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                            units="nonsi:electronvolt">-834.58203014</array>
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
