<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-03T12:32:23.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077409</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">120.0</scalar>
               </crystal>
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                        y3="7.88916846"
                        yFract="0.9933656"
                        z3="8.28876173"
                        zFract="0.41981003"/>
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                        id="a2"
                        x3="6.27838215"
                        xFract="0.69256404"
                        y3="0.12601354"
                        yFract="0.01586701"
                        z3="8.30789275"
                        zFract="0.42077898"/>
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                        y3="2.48991231"
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                        z3="8.45818507"
                        zFract="0.428391"/>
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                        xFract="0.68269773"
                        y3="2.62103874"
                        yFract="0.33002841"
                        z3="8.30768801"
                        zFract="0.42076861"/>
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                        x3="-2.94741855"
                        xFract="0.01025442"
                        y3="5.26795698"
                        yFract="0.66331544"
                        z3="8.26019659"
                        zFract="0.41836326"/>
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                        id="a6"
                        x3="-0.08915098"
                        xFract="0.32034867"
                        y3="5.24274126"
                        yFract="0.6601404"
                        z3="8.20070808"
                        zFract="0.41535028"/>
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                        id="a7"
                        x3="1.47895025"
                        xFract="0.21471191"
                        y3="0.848806"
                        yFract="0.10687751"
                        z3="5.92854741"
                        zFract="0.30026966"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.52793595"
                        xFract="0.54944014"
                        y3="0.88453594"
                        yFract="0.11137645"
                        z3="5.74992274"
                        zFract="0.29122266"/>
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                        id="a9"
                        x3="7.63885591"
                        xFract="0.88566024"
                        y3="0.83668903"
                        yFract="0.1053518"
                        z3="5.78946855"
                        zFract="0.29322558"/>
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                        id="a10"
                        x3="-0.06467491"
                        xFract="0.21437189"
                        y3="3.51704241"
                        yFract="0.44284882"
                        z3="5.7215118"
                        zFract="0.2897837"/>
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                        x3="3.04261291"
                        xFract="0.55467058"
                        y3="3.54026972"
                        yFract="0.44577349"
                        z3="5.9099088"
                        zFract="0.29932565"/>
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                        id="a12"
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                        xFract="0.8828206"
                        y3="3.52921164"
                        yFract="0.44438111"
                        z3="5.74551231"
                        zFract="0.29099928"/>
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                        id="a13"
                        x3="-1.58885092"
                        xFract="0.21591474"
                        y3="6.18149889"
                        yFract="0.77834418"
                        z3="5.73463609"
                        zFract="0.29044842"/>
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                        x3="1.51408382"
                        xFract="0.55334588"
                        y3="6.16671862"
                        yFract="0.77648312"
                        z3="5.86220455"
                        zFract="0.29690952"/>
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                        xFract="0.88302894"
                        y3="6.17753662"
                        yFract="0.77784527"
                        z3="5.95319098"
                        zFract="0.30151781"/>
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                        id="a16"
                        x3="3.04526529"
                        xFract="0.77209832"
                        y3="6.98923611"
                        yFract="0.88005051"
                        z3="3.27223393"
                        zFract="0.16573243"/>
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                        x3="-0.02271419"
                        xFract="0.44533476"
                        y3="7.11291292"
                        yFract="0.89562329"
                        z3="3.14257714"
                        zFract="0.15916556"/>
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                        id="a18"
                        x3="-3.11379262"
                        xFract="0.10623072"
                        y3="7.08058559"
                        yFract="0.89155279"
                        z3="3.22574926"
                        zFract="0.16337807"/>
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                        id="a19"
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                        xFract="0.772425"
                        y3="4.42108268"
                        yFract="0.55668116"
                        z3="3.25391182"
                        zFract="0.16480445"/>
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                        id="a20"
                        x3="1.48152256"
                        xFract="0.440593"
                        y3="4.43218166"
                        yFract="0.55807869"
                        z3="3.22675917"
                        zFract="0.16342922"/>
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                        id="a21"
                        x3="-1.55334044"
                        xFract="0.11163649"
                        y3="4.46366684"
                        yFract="0.56204315"
                        z3="3.12180222"
                        zFract="0.15811335"/>
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                        id="a22"
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                        xFract="0.78337228"
                        y3="1.75988538"
                        yFract="0.22159618"
                        z3="3.13051449"
                        zFract="0.15855461"/>
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                        id="a23"
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                        xFract="0.44167568"
                        y3="1.79342003"
                        yFract="0.2258187"
                        z3="3.21906668"
                        zFract="0.16303961"/>
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                        id="a24"
                        x3="0.00114631"
                        xFract="0.10848334"
                        y3="1.72113308"
                        yFract="0.21671668"
                        z3="3.22284096"
                        zFract="0.16323077"/>
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                        x3="3.03567509"
                        xFract="0.77503476"
                        y3="7.0524884"
                        yFract="0.88801493"
                        z3="7.05488661"
                        zFract="0.3573166"/>
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                        y3="7.04803397"
                        yFract="0.88745405"
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                        zFract="0.35760639"/>
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                        zFract="0.35806854"/>
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                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18HNiO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1631.6861999999992</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">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">401.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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="5">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ni H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 58.690 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">24 18 13 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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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">-512.45012357</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-512.47723224</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-512.45915979</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7961</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1218615E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ti"
                        id="a1"
                        x3="-1.364331"
                        xFract="0.34807326"
                        y3="7.89178743"
                        yFract="0.99369536"
                        z3="8.2937224"
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
