<?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">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-07-06T00:54:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.829199791355054</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.012800217</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>
               </crystal>
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                        y3="4.97734127"
                        yFract="0.58472091"
                        z3="5.15439752"
                        zFract="0.27110144"/>
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                        id="a2"
                        x3="3.68914677"
                        xFract="0.33309957"
                        y3="0.71887824"
                        yFract="0.08445134"
                        z3="5.13646788"
                        zFract="0.27015841"/>
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                        id="a3"
                        x3="8.60709778"
                        xFract="0.83327752"
                        y3="0.72165301"
                        yFract="0.08477731"
                        z3="5.14347485"
                        zFract="0.27052695"/>
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                        xFract="0.33337063"
                        y3="4.97663756"
                        yFract="0.58463824"
                        z3="5.14777099"
                        zFract="0.27075291"/>
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                        id="a5"
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                        xFract="0.58344883"
                        y3="7.1035289"
                        yFract="0.83449811"
                        z3="5.15533599"
                        zFract="0.2711508"/>
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                        id="a6"
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                        z3="5.14760367"
                        zFract="0.27074411"/>
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                        xFract="0.0824555"
                        y3="2.84988956"
                        yFract="0.33479521"
                        z3="5.14970649"
                        zFract="0.27085471"/>
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                        id="a8"
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                        xFract="0.83239675"
                        y3="2.84732981"
                        yFract="0.3344945"
                        z3="5.1615393"
                        zFract="0.27147707"/>
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                        z3="5.17037702"
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                        yFract="0.58463037"
                        z3="5.14894731"
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                        yFract="0.08453541"
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                        y3="7.09866368"
                        yFract="0.83392656"
                        z3="5.14181294"
                        zFract="0.27043954"/>
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                        zFract="0.27240866"/>
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                        xFract="0.91667229"
                        y3="5.6878507"
                        yFract="0.66818911"
                        z3="7.1357933"
                        zFract="0.37531522"/>
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                        y3="3.55615754"
                        yFract="0.41776514"
                        z3="7.13710784"
                        zFract="0.37538436"/>
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                        id="a19"
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                        xFract="0.66640145"
                        y3="5.68041713"
                        yFract="0.66731584"
                        z3="7.13981184"
                        zFract="0.37552658"/>
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                        id="a20"
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                        xFract="0.16733141"
                        y3="1.4294727"
                        yFract="0.16792953"
                        z3="7.1430155"
                        zFract="0.37569508"/>
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                        id="a21"
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                        xFract="0.91619903"
                        y3="1.42573792"
                        yFract="0.16749078"
                        z3="7.15541888"
                        zFract="0.37634745"/>
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                        id="a22"
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                        xFract="0.91742843"
                        y3="7.81528947"
                        yFract="0.91811329"
                        z3="7.13446164"
                        zFract="0.37524518"/>
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                        id="a23"
                        x3="8.61053938"
                        xFract="0.41681221"
                        y3="7.81779993"
                        yFract="0.91840821"
                        z3="7.14636822"
                        zFract="0.37587142"/>
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                        id="a24"
                        x3="4.92720309"
                        xFract="0.41718143"
                        y3="1.43178849"
                        yFract="0.16820158"
                        z3="7.16479656"
                        zFract="0.37684068"/>
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                        id="a25"
                        x3="7.38413685"
                        xFract="0.66777837"
                        y3="1.42099152"
                        yFract="0.16693319"
                        z3="7.17049109"
                        zFract="0.37714019"/>
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                        id="a26"
                        x3="4.92726693"
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                        y3="5.68910746"
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                        zFract="0.3752825"/>
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                        y3="5.67744547"
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                        id="a36"
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                        xFract="0.50625324"
                        y3="6.36251101"
                        yFract="0.74744588"
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                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a11 a20" order="S"/>
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                  <bond atomRefs2="a12 a50" order="S"/>
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                  <bond atomRefs2="a45 a47" order="S"/>
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                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
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                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
               </bondArray>
               <formula concise="C2HNi64O2">
                  <atomArray count="2 1 64 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3812.3978000000047</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">-.2E-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">661.0000</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: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="4">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Ni O C H</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 6.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">64 2 2 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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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">-384.35016340</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-384.19046496</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-384.27031418</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4224</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2860374E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.829199791</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.829199791355054</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.012800217</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>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="11.08075"
                        xFract="0.835716"
                        y3="4.96463"
                        yFract="0.58322763"
                        z3="5.13727"
                        zFract="0.2702006"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.70982"
                        xFract="0.33594223"
                        y3="0.70629"
                        yFract="0.08297252"
                        z3="5.13599"
                        zFract="0.27013328"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.62134"
                        xFract="0.83554313"
                        y3="0.70775"
                        yFract="0.08314403"
                        z3="5.13587"
                        zFract="0.27012696"/>
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                        id="a4"
                        x3="6.16674"
                        xFract="0.33613608"
                        y3="4.9585"
                        yFract="0.5825075"
                        z3="5.13739"
                        zFract="0.27020691"/>
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                        id="a5"
                        x3="9.84763"
                        xFract="0.58531963"
                        y3="7.09172"
                        yFract="0.83311084"
                        z3="5.13179"
                        zFract="0.26991237"/>
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                        id="a6"
                        x3="12.30883"
                        xFract="0.83569233"
                        y3="7.09213"
                        yFract="0.83315901"
                        z3="5.12905"
                        zFract="0.26976826"/>
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                        id="a7"
                        x3="2.48149"
                        xFract="0.08625991"
                        y3="2.82952"
                        yFract="0.33240226"
                        z3="5.13947"
                        zFract="0.27031631"/>
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                        id="a8"
                        x3="9.84881"
                        xFract="0.83569352"
                        y3="2.83123"
                        yFract="0.33260315"
                        z3="5.14007"
                        zFract="0.27034787"/>
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                        id="a9"
                        x3="8.62187"
                        xFract="0.58570679"
                        y3="4.96205"
                        yFract="0.58292454"
                        z3="5.14083"
                        zFract="0.27038784"/>
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                        id="a10"
                        x3="3.70742"
                        xFract="0.08580369"
                        y3="4.96066"
                        yFract="0.58276125"
                        z3="5.13522"
                        zFract="0.27009278"/>
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                        id="a11"
                        x3="1.25068"
                        xFract="0.08583021"
                        y3="0.70501"
                        yFract="0.08282215"
                        z3="5.13443"
                        zFract="0.27005123"/>
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                        id="a12"
                        x3="6.16397"
                        xFract="0.58550252"
                        y3="0.70832"
                        yFract="0.08321099"
                        z3="5.14727"
                        zFract="0.27072656"/>
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                        id="a13"
                        x3="7.3941"
                        xFract="0.33574723"
                        y3="7.09097"
                        yFract="0.83302273"
                        z3="5.1277"
                        zFract="0.26969725"/>
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                        id="a14"
                        x3="4.93507"
                        xFract="0.08563759"
                        y3="7.08984"
                        yFract="0.83288998"
                        z3="5.13418"
                        zFract="0.27003808"/>
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                        id="a15"
                        x3="4.93873"
                        xFract="0.3362168"
                        y3="2.83015"
                        yFract="0.33247627"
                        z3="5.13921"
                        zFract="0.27030264"/>
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                        id="a16"
                        x3="7.39293"
                        xFract="0.58570406"
                        y3="2.83351"
                        yFract="0.332871"
                        z3="5.1492"
                        zFract="0.27082807"/>
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                        id="a17"
                        x3="12.30265"
                        xFract="0.91919207"
                        y3="5.65987"
                        yFract="0.66490203"
                        z3="7.14241"
                        zFract="0.37566323"/>
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                        id="a18"
                        x3="11.0750"
                        xFract="0.9190451"
                        y3="3.53602"
                        yFract="0.41539945"
                        z3="7.12764"
                        zFract="0.37488639"/>
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                        id="a19"
                        x3="9.84652"
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                        y3="5.66282"
                        yFract="0.66524859"
                        z3="7.13281"
                        zFract="0.37515831"/>
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                        id="a20"
                        x3="2.47035"
                        xFract="0.16842918"
                        y3="1.41132"
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                        z3="7.13931"
                        zFract="0.37550019"/>
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                        id="a21"
                        x3="9.84473"
                        xFract="0.91819397"
                        y3="1.41962"
                        yFract="0.16677207"
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                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a67" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a68" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a49 a56" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a63" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
               </bondArray>
               <formula concise="C2HNi64O2">
                  <atomArray count="2 1 64 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3812.3978000000047</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
