<?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">2024-07-06T13:38:26.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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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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                  <bond atomRefs2="a52 a64" order="S"/>
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                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
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                  <bond atomRefs2="a56 a59" order="S"/>
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                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
               </bondArray>
               <formula concise="C2H2Ni64O6">
                  <atomArray count="2 2 64 6" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3876.3954000000053</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">686.0000</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="8">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="8">Ni O C O H C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="8">58.690 16.000 12.011 16.000 1.000 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="8">10.000 6.000 4.000 6.000 1.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="8">64 3 1 2 1 1 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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">-416.09027225</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-415.93522263</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-416.01274744</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.5513</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7830599E-05</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="11.06203"
                        xFract="0.83284111"
                        y3="4.98115"
                        yFract="0.58516835"
                        z3="5.15857"
                        zFract="0.2713209"/>
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                        id="a2"
                        x3="3.69795"
                        xFract="0.33383826"
                        y3="0.72155"
                        yFract="0.08476521"
                        z3="5.13878"
                        zFract="0.27028002"/>
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                        id="a3"
                        x3="8.60132"
                        xFract="0.83236094"
                        y3="0.72725"
                        yFract="0.08543483"
                        z3="5.1477"
                        zFract="0.27074918"/>
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                        id="a4"
                        x3="6.15335"
                        xFract="0.33379876"
                        y3="4.9751"
                        yFract="0.58445761"
                        z3="5.15139"
                        zFract="0.27094326"/>
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                        id="a5"
                        x3="9.83825"
                        xFract="0.5834167"
                        y3="7.10787"
                        yFract="0.83500809"
                        z3="5.15843"
                        zFract="0.27131353"/>
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                        id="a6"
                        x3="12.28672"
                        xFract="0.83237916"
                        y3="7.11024"
                        yFract="0.83528651"
                        z3="5.14675"
                        zFract="0.27069921"/>
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                        id="a7"
                        x3="2.46401"
                        xFract="0.08320339"
                        y3="2.85128"
                        yFract="0.33495855"
                        z3="5.14843"
                        zFract="0.27078757"/>
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                        id="a8"
                        x3="9.8282"
                        xFract="0.83246365"
                        y3="2.85052"
                        yFract="0.33486927"
                        z3="5.14626"
                        zFract="0.27067344"/>
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                        id="a9"
                        x3="8.60869"
                        xFract="0.58380377"
                        y3="4.97162"
                        yFract="0.58404879"
                        z3="5.16441"
                        zFract="0.27162806"/>
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                        id="a10"
                        x3="3.68795"
                        xFract="0.08280081"
                        y3="4.97806"
                        yFract="0.58480534"
                        z3="5.14951"
                        zFract="0.27084438"/>
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                        id="a11"
                        x3="1.23299"
                        xFract="0.08258022"
                        y3="0.7297"
                        yFract="0.08572264"
                        z3="5.13143"
                        zFract="0.26989344"/>
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                        id="a12"
                        x3="6.14948"
                        xFract="0.5832806"
                        y3="0.72105"
                        yFract="0.08470647"
                        z3="5.17095"
                        zFract="0.27197204"/>
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                        id="a13"
                        x3="7.38576"
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                        y3="7.10297"
                        yFract="0.83443245"
                        z3="5.13979"
                        zFract="0.27033314"/>
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                        id="a14"
                        x3="4.91866"
                        xFract="0.08290256"
                        y3="7.10798"
                        yFract="0.83502101"
                        z3="5.13912"
                        zFract="0.2702979"/>
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                        id="a15"
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                        z3="5.16162"
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                        id="a17"
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                        z3="7.14816"
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                        id="a18"
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                        z3="7.1287"
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                        x3="2.46753"
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                        id="a21"
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                        id="a22"
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                        yFract="0.91888517"
                        z3="7.13043"
                        zFract="0.37503313"/>
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                        id="a23"
                        x3="8.60838"
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                        y3="7.82164"
                        yFract="0.91885933"
                        z3="7.14401"
                        zFract="0.37574739"/>
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                        id="a24"
                        x3="4.93151"
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                        y3="1.43634"
                        yFract="0.16873628"
                        z3="7.17531"
                        zFract="0.37739365"/>
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                        id="a25"
                        x3="7.37947"
                        xFract="0.66695123"
                        y3="1.42699"
                        yFract="0.16763787"
                        z3="7.19098"
                        zFract="0.37821783"/>
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                        id="a26"
                        x3="4.92467"
                        xFract="0.16676494"
                        y3="5.69066"
                        yFract="0.66851914"
                        z3="7.12856"
                        zFract="0.37493478"/>
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                        id="a27"
                        x3="7.37898"
                        xFract="0.41701583"
                        y3="5.68121"
                        yFract="0.66740898"
                        z3="7.1537"
                        zFract="0.37625704"/>
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                        id="a28"
                        x3="6.1457"
                        xFract="0.41589254"
                        y3="3.56423"
                        yFract="0.41871346"
                        z3="7.18943"
                        zFract="0.3781363"/>
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                        id="a29"
                        x3="11.06246"
                        xFract="0.66691046"
                        y3="7.80681"
                        yFract="0.91711715"
                        z3="7.20649"
                        zFract="0.37903359"/>
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                        id="a30"
                        x3="3.68934"
                        xFract="0.16603692"
                        y3="3.5634"
                        yFract="0.41861596"
                        z3="7.17671"
                        zFract="0.37746728"/>
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                        id="a31"
                        x3="8.59108"
                        xFract="0.66558675"
                        y3="3.54879"
                        yFract="0.41689963"
                        z3="7.21839"
                        zFract="0.37965949"/>
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                        id="a32"
                        x3="6.1589"
                        xFract="0.16703743"
                        y3="7.82377"
                        yFract="0.91910955"
                        z3="7.15938"
                        zFract="0.37655579"/>
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                        id="a33"
                        x3="1.22962"
                        xFract="-0.00258364"
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                        yFract="0.25536466"
                        z3="9.10402"
                        zFract="0.47883636"/>
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                        x3="6.12606"
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                        y3="2.13007"
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                        z3="9.2217"
                        zFract="0.48502587"/>
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                        id="a35"
                        x3="3.67639"
                        xFract="-0.00129082"
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                        yFract="0.75063642"
                        z3="9.09193"
                        zFract="0.47820047"/>
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                        id="a36"
                        x3="8.63085"
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                        z3="9.11382"
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                        id="a37"
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                        y3="6.40865"
                        yFract="0.75286613"
                        z3="9.25324"
                        zFract="0.48668475"/>
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                        id="a38"
                        x3="2.45177"
                        xFract="-0.00103966"
                        y3="4.26429"
                        yFract="0.5009541"
                        z3="9.21752"
                        zFract="0.48480602"/>
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                        id="a39"
                        x3="9.85624"
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                        y3="4.26372"
                        yFract="0.50088714"
                        z3="9.11965"
                        zFract="0.47965844"/>
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                        id="a40"
                        x3="2.44281"
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                        y3="0.00821"
                        yFract="0.00096448"
                        z3="9.21612"
                        zFract="0.48473239"/>
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                        id="a41"
                        x3="0.05324"
                        xFract="0.0054823"
                        y3="-0.00112"
                        yFract="-0.00013157"
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                        zFract="0.48297147"/>
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                        id="a42"
                        x3="4.92739"
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                        y3="-0.00568"
                        yFract="-0.00066727"
                        z3="9.23687"
                        zFract="0.48582376"/>
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                        id="a43"
                        x3="6.16036"
                        xFract="0.24806858"
                        y3="6.44677"
                        yFract="0.75734434"
                        z3="9.18184"
                        zFract="0.48292939"/>
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                        id="a44"
                        x3="12.2818"
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                        yFract="0.99725026"
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                        yFract="0.50285135"
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         </module>
      </module>
   </module>
</module>
