<?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">2024-11-07T15:11:24.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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">33.012798309</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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                        y3="5.07912269"
                        yFract="0.59667784"
                        z3="4.07054901"
                        zFract="0.12330215"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.6665544"
                        xFract="0.32700655"
                        y3="0.78347879"
                        yFract="0.09204039"
                        z3="4.08932438"
                        zFract="0.12387088"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.60365865"
                        xFract="0.83378655"
                        y3="0.70703018"
                        yFract="0.08305947"
                        z3="4.08806758"
                        zFract="0.12383281"/>
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                        x3="6.14548818"
                        xFract="0.3311708"
                        y3="5.00622303"
                        yFract="0.58811384"
                        z3="4.12660144"
                        zFract="0.12500005"/>
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                        id="a5"
                        x3="9.81802561"
                        xFract="0.57982153"
                        y3="7.13404699"
                        yFract="0.83808327"
                        z3="3.99307061"
                        zFract="0.12095523"/>
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                        id="a6"
                        x3="12.25502644"
                        xFract="0.82492602"
                        y3="7.18223235"
                        yFract="0.84374392"
                        z3="4.11338444"
                        zFract="0.12459969"/>
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                        id="a7"
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                        xFract="0.08471124"
                        y3="2.84522957"
                        yFract="0.33424777"
                        z3="4.00421078"
                        zFract="0.12129268"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="9.88156933"
                        xFract="0.83498597"
                        y3="2.90001667"
                        yFract="0.34068397"
                        z3="4.06389363"
                        zFract="0.12310055"/>
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                        id="a9"
                        x3="8.53111094"
                        xFract="0.57509065"
                        y3="4.98558709"
                        yFract="0.5856896"
                        z3="4.06998548"
                        zFract="0.12328508"/>
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                        xFract="0.07595455"
                        y3="5.04885878"
                        yFract="0.59312254"
                        z3="4.00938521"
                        zFract="0.12144942"/>
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                        xFract="0.08444565"
                        y3="0.69575567"
                        yFract="0.08173498"
                        z3="4.10376913"
                        zFract="0.12430843"/>
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                        xFract="0.57670933"
                        y3="0.75950822"
                        yFract="0.08922441"
                        z3="3.96961172"
                        zFract="0.12024463"/>
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                        xFract="0.32973957"
                        y3="7.17215179"
                        yFract="0.84255969"
                        z3="4.07644509"
                        zFract="0.12348075"/>
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                        xFract="0.0684404"
                        y3="7.19695078"
                        yFract="0.84547299"
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                        zFract="0.12170682"/>
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                        yFract="0.3422704"
                        z3="4.17000601"
                        zFract="0.12631483"/>
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                        id="a16"
                        x3="7.34944199"
                        xFract="0.58088398"
                        y3="2.84024687"
                        yFract="0.33366242"
                        z3="4.09909848"
                        zFract="0.12416695"/>
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                        id="a17"
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                        xFract="0.91647351"
                        y3="5.74514196"
                        yFract="0.67491949"
                        z3="6.09124622"
                        zFract="0.18451166"/>
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                        id="a18"
                        x3="11.09798996"
                        xFract="0.91522247"
                        y3="3.64091879"
                        yFract="0.4277226"
                        z3="6.05508466"
                        zFract="0.18341628"/>
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                        id="a19"
                        x3="9.90590461"
                        xFract="0.6662038"
                        y3="5.81562793"
                        yFract="0.68319994"
                        z3="6.22466249"
                        zFract="0.18855301"/>
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                        id="a20"
                        x3="2.42346902"
                        xFract="0.15985864"
                        y3="1.47603033"
                        yFract="0.17339896"
                        z3="6.0683766"
                        zFract="0.18381891"/>
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                        id="a21"
                        x3="9.80992468"
                        xFract="0.91315055"
                        y3="1.44519805"
                        yFract="0.16977689"
                        z3="6.0688368"
                        zFract="0.18383285"/>
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                        id="a22"
                        x3="13.59560668"
                        xFract="0.92629349"
                        y3="7.77843735"
                        yFract="0.91378403"
                        z3="6.19147274"
                        zFract="0.18754765"/>
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                        id="a23"
                        x3="8.70795221"
                        xFract="0.42179307"
                        y3="7.90172638"
                        yFract="0.9282676"
                        z3="6.0237641"
                        zFract="0.18246754"/>
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                        id="a24"
                        x3="5.02148836"
                        xFract="0.4253746"
                        y3="1.45560932"
                        yFract="0.17099997"
                        z3="6.08580439"
                        zFract="0.18434682"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="7.53130047"
                        xFract="0.6799385"
                        y3="1.46886414"
                        yFract="0.1725571"
                        z3="6.08396723"
                        zFract="0.18429117"/>
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                        id="a26"
                        x3="4.94636399"
                        xFract="0.16719215"
                        y3="5.72096198"
                        yFract="0.67207891"
                        z3="6.11890434"
                        zFract="0.18534946"/>
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                        id="a27"
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                        xFract="0.42308676"
                        y3="5.75145777"
                        yFract="0.67566145"
                        z3="6.12499157"
                        zFract="0.18553385"/>
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                        y3="3.64183336"
                        yFract="0.42783004"
                        z3="6.0801965"
                        zFract="0.18417695"/>
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                        xFract="0.67235142"
                        y3="3.58310241"
                        yFract="0.42093053"
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                        y3="7.74874879"
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                        xFract="0.99768877"
                        y3="2.22245263"
                        yFract="0.26108608"
                        z3="8.03933772"
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                        xFract="0.50342405"
                        y3="2.23667989"
                        yFract="0.26275745"
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                        xFract="0.01268595"
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                        yFract="0.74355406"
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                        zFract="0.2509256"/>
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                        id="a36"
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                        xFract="0.50305343"
                        y3="6.49796587"
                        yFract="0.76335865"
                        z3="8.2018693"
                        zFract="0.24844514"/>
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                        id="a37"
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                        yFract="0.76370442"
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                  <bond atomRefs2="a48 a67" order="S"/>
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                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a53 a54" order="S"/>
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                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
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                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
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                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
               </bondArray>
               <formula concise="CNi64O4">
                  <atomArray count="1 64 4" elementType="C Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3832.385900000005</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">668.0000</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">
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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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">-386.03955533</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-385.87882507</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-385.95919020</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6326</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5398213E-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">33.012798309</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="11.0979"
                        xFract="0.83391653"
                        y3="5.02497"
                        yFract="0.59031617"
                        z3="4.06232"
                        zFract="0.12305288"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.7249"
                        xFract="0.33363671"
                        y3="0.77166"
                        yFract="0.09065196"
                        z3="4.08249"
                        zFract="0.12366386"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.64257"
                        xFract="0.83403246"
                        y3="0.77024"
                        yFract="0.09048514"
                        z3="4.07152"
                        zFract="0.12333156"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.18077"
                        xFract="0.33365795"
                        y3="5.02499"
                        yFract="0.59031852"
                        z3="4.07892"
                        zFract="0.12355572"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="9.86927"
                        xFract="0.58379957"
                        y3="7.15508"
                        yFract="0.84055416"
                        z3="4.05796"
                        zFract="0.12292081"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="12.32687"
                        xFract="0.83401571"
                        y3="7.15192"
                        yFract="0.84018293"
                        z3="4.06686"
                        zFract="0.12319041"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.50404"
                        xFract="0.08453287"
                        y3="2.89798"
                        yFract="0.34044471"
                        z3="4.08647"
                        zFract="0.12378442"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="9.87155"
                        xFract="0.83403046"
                        y3="2.89893"
                        yFract="0.34055631"
                        z3="4.06854"
                        zFract="0.12324129"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.63895"
                        xFract="0.58371166"
                        y3="5.0256"
                        yFract="0.59039018"
                        z3="4.05734"
                        zFract="0.12290203"/>
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                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
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                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
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                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a44 a66" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a65" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a69" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a69" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a48 a67" 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 a59" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a64" 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 a64" order="S"/>
                  <bond atomRefs2="a59 a63" 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="a68 a69" order="S"/>
               </bondArray>
               <formula concise="CNi64O4">
                  <atomArray count="1 64 4" elementType="C Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3832.385900000005</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
