<?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">2024-07-06T20:52:50.000</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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                        z3="5.15439752"
                        zFract="0.27110144"/>
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                        y3="0.71887824"
                        yFract="0.08445134"
                        z3="5.13646788"
                        zFract="0.27015841"/>
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                        zFract="0.27085471"/>
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                        id="a25"
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                        y3="1.42099152"
                        yFract="0.16693319"
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                        zFract="0.37714019"/>
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                  <bond atomRefs2="a47 a48" order="S"/>
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                  <bond atomRefs2="a51 a60" order="S"/>
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                  <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"/>
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                  <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 a67" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
               </bondArray>
               <formula concise="C2H4Ni64O2">
                  <atomArray count="2 4 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">664.0000</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 4</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">-395.34395474</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-395.18083471</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-395.26239473</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.6112</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8752562E-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>
                  <atom elementType="Ni"
                        id="a1"
                        x3="11.10618"
                        xFract="0.83462206"
                        y3="5.0273"
                        yFract="0.59058989"
                        z3="5.17949"
                        zFract="0.27242121"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.73692"
                        xFract="0.33496239"
                        y3="0.76991"
                        yFract="0.09044638"
                        z3="5.17017"
                        zFract="0.27193101"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.65034"
                        xFract="0.83461268"
                        y3="0.77382"
                        yFract="0.09090571"
                        z3="5.17682"
                        zFract="0.27228078"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.19718"
                        xFract="0.33534685"
                        y3="5.02466"
                        yFract="0.59027975"
                        z3="5.17757"
                        zFract="0.27232022"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="9.88274"
                        xFract="0.58503958"
                        y3="7.1573"
                        yFract="0.84081495"
                        z3="5.18189"
                        zFract="0.27254744"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="12.33336"
                        xFract="0.83436233"
                        y3="7.15726"
                        yFract="0.84081025"
                        z3="5.17163"
                        zFract="0.2720078"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.50768"
                        xFract="0.08490085"
                        y3="2.89802"
                        yFract="0.34044941"
                        z3="5.17389"
                        zFract="0.27212667"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="9.8750"
                        xFract="0.83452477"
                        y3="2.89649"
                        yFract="0.34026967"
                        z3="5.16209"
                        zFract="0.27150603"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.65213"
                        xFract="0.58487693"
                        y3="5.02859"
                        yFract="0.59074143"
                        z3="5.17235"
                        zFract="0.27204567"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.73231"
                        xFract="0.08456259"
                        y3="5.0249"
                        yFract="0.59030795"
                        z3="5.17214"
                        zFract="0.27203463"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="1.27714"
                        xFract="0.08474414"
                        y3="0.76933"
                        yFract="0.09037824"
                        z3="5.1649"
                        zFract="0.27165383"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="6.1921"
                        xFract="0.58479429"
                        y3="0.7691"
                        yFract="0.09035122"
                        z3="5.18271"
                        zFract="0.27259057"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="7.42284"
                        xFract="0.33482733"
                        y3="7.15641"
                        yFract="0.8407104"
                        z3="5.16839"
                        zFract="0.27183739"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="4.96179"
                        xFract="0.08460617"
                        y3="7.15368"
                        yFract="0.84038969"
                        z3="5.16586"
                        zFract="0.27170432"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.96828"
                        xFract="0.33553321"
                        y3="2.89297"
                        yFract="0.33985615"
                        z3="5.17038"
                        zFract="0.27194206"/>
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                        id="a16"
                        x3="7.42184"
                        xFract="0.58487782"
                        y3="2.89765"
                        yFract="0.34040594"
                        z3="5.1854"
                        zFract="0.27273205"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="12.34099"
                        xFract="0.91884827"
                        y3="5.73213"
                        yFract="0.67339089"
                        z3="7.1893"
                        zFract="0.37812947"/>
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                        id="a18"
                        x3="11.12167"
                        xFract="0.91961456"
                        y3="3.60716"
                        yFract="0.42375673"
                        z3="7.16825"
                        zFract="0.37702232"/>
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                        id="a19"
                        x3="9.89668"
                        xFract="0.66987144"
                        y3="5.73721"
                        yFract="0.67398767"
                        z3="7.18942"
                        zFract="0.37813578"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.51572"
                        xFract="0.169042"
                        y3="1.47947"
                        yFract="0.17380304"
                        z3="7.16593"
                        zFract="0.37690029"/>
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                        id="a21"
                        x3="9.87837"
                        xFract="0.91764455"
                        y3="1.48724"
                        yFract="0.17471583"
                        z3="7.18727"
                        zFract="0.3780227"/>
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                        id="a22"
                        x3="13.57309"
                        xFract="0.919149"
                        y3="7.86107"
                        yFract="0.92349143"
                        z3="7.16408"
                        zFract="0.37680299"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.65986"
                        xFract="0.41917911"
                        y3="7.86293"
                        yFract="0.92370994"
                        z3="7.1698"
                        zFract="0.37710384"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="4.98382"
                        xFract="0.41998747"
                        y3="1.48208"
                        yFract="0.17410965"
                        z3="7.19197"
                        zFract="0.3782699"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="7.42862"
                        xFract="0.66892016"
                        y3="1.4786"
                        yFract="0.17370084"
                        z3="7.18767"
                        zFract="0.37804373"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="4.97167"
                        xFract="0.16920942"
                        y3="5.73045"
                        yFract="0.67319353"
                        z3="7.16069"
                        zFract="0.37662469"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.43368"
                        xFract="0.42040639"
                        y3="5.71823"
                        yFract="0.67175797"
                        z3="7.1860"
                        zFract="0.3779559"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="6.19936"
                        xFract="0.41914733"
                        y3="3.60176"
                        yFract="0.42312236"
                        z3="7.18554"
                        zFract="0.3779317"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.1158"
                        xFract="0.67012741"
                        y3="7.84443"
                        yFract="0.92153662"
                        z3="7.20822"
                        zFract="0.37912459"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.73617"
                        xFract="0.16819625"
                        y3="3.60775"
                        yFract="0.42382604"
                        z3="7.17972"
                        zFract="0.3776256"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="8.66289"
                        xFract="0.66950333"
                        y3="3.60649"
                        yFract="0.42367802"
                        z3="7.17964"
                        zFract="0.37762139"/>
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                        id="a32"
                        x3="6.20146"
                        xFract="0.16911595"
                        y3="7.8621"
                        yFract="0.92361243"
                        z3="7.1673"
                        zFract="0.37697235"/>
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                        id="a33"
                        x3="1.29933"
                        xFract="0.00493669"
                        y3="2.16646"
                        yFract="0.25450826"
                        z3="9.17111"
                        zFract="0.48236503"/>
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                        id="a34"
                        x3="6.19576"
                        xFract="0.50241088"
                        y3="2.17799"
                        yFract="0.25586276"
                        z3="9.24106"
                        zFract="0.48604413"/>
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                        id="a35"
                        x3="3.78143"
                        xFract="0.00558301"
                        y3="6.45458"
                        yFract="0.75826183"
                        z3="9.16118"
                        zFract="0.48184275"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.64595"
                        xFract="0.50052559"
                        y3="6.45394"
                        yFract="0.75818664"
                        z3="9.16671"
                        zFract="0.48213361"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="11.10975"
                        xFract="0.75037747"
                        y3="6.46772"
                        yFract="0.75980547"
                        z3="9.30878"
                        zFract="0.48960594"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.5226"
                        xFract="0.00410706"
                        y3="4.29935"
                        yFract="0.50507283"
                        z3="9.26327"
                        zFract="0.48721229"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="9.90159"
                        xFract="0.75436436"
                        y3="4.30725"
                        yFract="0.5060009"
                        z3="9.14276"
                        zFract="0.48087393"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="2.5176"
                        xFract="0.25277143"
                        y3="0.05726"
                        yFract="0.00672671"
                        z3="9.17962"
                        zFract="0.48281263"/>
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                        id="a41"
                        x3="0.07369"
                        xFract="0.00439802"
                        y3="0.05276"
                        yFract="0.00619806"
                        z3="9.17547"
                        zFract="0.48259435"/>
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                        id="a42"
                        x3="4.96276"
                        xFract="0.50119331"
                        y3="0.0631"
                        yFract="0.00741277"
                        z3="9.18017"
                        zFract="0.48284155"/>
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                        id="a43"
                        x3="6.2075"
                        xFract="0.25295789"
                        y3="6.44518"
                        yFract="0.75715755"
                        z3="9.17422"
                        zFract="0.48252861"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.4466"
                        xFract="0.75522973"
                        y3="0.04035"
                        yFract="0.00474018"
                        z3="9.15913"
                        zFract="0.48173493"/>
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                        y3="2.17823"
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                        zFract="0.48253807"/>
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                        yFract="0.25544455"
                        z3="9.23618"
                        zFract="0.48578746"/>
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                        x3="4.95865"
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                        y3="4.32521"
                        yFract="0.50811077"
                        z3="9.15969"
                        zFract="0.48176438"/>
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                        yFract="0.50798977"
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                        y3="2.19188"
                        yFract="0.25749451"
                        z3="3.16758"
                        zFract="0.1666025"/>
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                        x3="3.72723"
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                        y3="6.44596"
                        yFract="0.75724918"
                        z3="3.16098"
                        zFract="0.16625536"/>
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                        id="a52"
                        x3="8.64248"
                        xFract="0.50059547"
                        y3="6.44674"
                        yFract="0.75734081"
                        z3="3.16569"
                        zFract="0.16650309"/>
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                        id="a53"
                        x3="11.09778"
                        xFract="0.75034971"
                        y3="6.44746"
                        yFract="0.75742539"
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                        x3="2.49791"
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                        yFract="0.50737185"
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                        id="a55"
                        x3="9.87053"
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                        id="a56"
                        x3="2.50045"
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                        y3="0.06265"
                        yFract="0.00735991"
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                        zFract="0.16604708"/>
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                        yFract="0.50745408"
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               <formula concise="C2H4Ni64O2">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3812.3978000000047</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
