<?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">
            <molecule id="initial">
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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>
               <atomArray>
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                        y3="0.02026834"
                        yFract="0.00255209"
                        z3="8.3329622"
                        zFract="0.4220487"/>
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                        id="a2"
                        x3="3.08788306"
                        xFract="0.34014707"
                        y3="0.05442905"
                        yFract="0.00685344"
                        z3="8.34622075"
                        zFract="0.42272022"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.16238623"
                        xFract="0.67318612"
                        y3="0.01913098"
                        yFract="0.00240888"
                        z3="8.26203378"
                        zFract="0.41845631"/>
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                        y3="2.71201495"
                        yFract="0.34148369"
                        z3="8.34005961"
                        zFract="0.42240817"/>
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                        id="a5"
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                        xFract="0.67485573"
                        y3="2.65412746"
                        yFract="0.33419478"
                        z3="8.32736298"
                        zFract="0.42176511"/>
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                        id="a6"
                        x3="-3.05375865"
                        xFract="0.00330752"
                        y3="5.34180085"
                        yFract="0.6726135"
                        z3="8.26643236"
                        zFract="0.41867909"/>
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                        id="a7"
                        x3="0.036786"
                        xFract="0.33867744"
                        y3="5.31574099"
                        yFract="0.66933217"
                        z3="8.35118243"
                        zFract="0.42297152"/>
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                        id="a8"
                        x3="3.05914809"
                        xFract="0.67335919"
                        y3="5.39684611"
                        yFract="0.67954453"
                        z3="8.14460153"
                        zFract="0.41250859"/>
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                        id="a9"
                        x3="1.50687492"
                        xFract="0.22042114"
                        y3="0.89112284"
                        yFract="0.11220584"
                        z3="5.77370725"
                        zFract="0.2924273"/>
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                        id="a10"
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                        xFract="0.55108284"
                        y3="0.8724308"
                        yFract="0.10985223"
                        z3="5.8032434"
                        zFract="0.29392325"/>
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                        id="a11"
                        x3="7.62303544"
                        xFract="0.88788228"
                        y3="0.89938515"
                        yFract="0.11324619"
                        z3="5.77798026"
                        zFract="0.29264372"/>
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                        id="a12"
                        x3="-0.05186564"
                        xFract="0.21673994"
                        y3="3.53246955"
                        yFract="0.44479133"
                        z3="5.76360539"
                        zFract="0.29191566"/>
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                        id="a13"
                        x3="3.01611132"
                        xFract="0.55008717"
                        y3="3.51337025"
                        yFract="0.44238644"
                        z3="5.84531329"
                        zFract="0.29605401"/>
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                        id="a14"
                        x3="6.0744425"
                        xFract="0.88398251"
                        y3="3.51968395"
                        yFract="0.44318143"
                        z3="5.80407601"
                        zFract="0.29396542"/>
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                        x3="-1.5515864"
                        xFract="0.22022868"
                        y3="6.18547625"
                        yFract="0.77884499"
                        z3="5.83985405"
                        zFract="0.29577751"/>
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                        id="a16"
                        x3="1.47655781"
                        xFract="0.54982734"
                        y3="6.17582809"
                        yFract="0.77763014"
                        z3="5.77068798"
                        zFract="0.29227438"/>
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                        id="a17"
                        x3="4.56391371"
                        xFract="0.88726419"
                        y3="6.18812184"
                        yFract="0.77917811"
                        z3="5.77763454"
                        zFract="0.29262621"/>
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                        id="a18"
                        x3="3.02591624"
                        xFract="0.7750978"
                        y3="7.07039253"
                        yFract="0.89026933"
                        z3="3.18972817"
                        zFract="0.16155367"/>
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                        id="a19"
                        x3="-0.03921911"
                        xFract="0.4416035"
                        y3="7.082234"
                        yFract="0.89176035"
                        z3="3.21267138"
                        zFract="0.1627157"/>
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                        id="a20"
                        x3="-3.06252869"
                        xFract="0.11121086"
                        y3="7.070897"
                        yFract="0.89033285"
                        z3="3.21211341"
                        zFract="0.16268744"/>
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                        xFract="0.77454588"
                        y3="4.43860321"
                        yFract="0.55888726"
                        z3="3.2311463"
                        zFract="0.16365142"/>
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                        xFract="0.44076043"
                        y3="4.44112777"
                        yFract="0.55920514"
                        z3="3.22316595"
                        zFract="0.16324723"/>
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                        id="a23"
                        x3="-1.54849187"
                        xFract="0.10831735"
                        y3="4.40254861"
                        yFract="0.55434744"
                        z3="3.21781589"
                        zFract="0.16297626"/>
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                        id="a24"
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                        xFract="0.77631938"
                        y3="1.80482089"
                        yFract="0.22725424"
                        z3="3.19027152"
                        zFract="0.16158119"/>
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                        id="a25"
                        x3="3.05600175"
                        xFract="0.44616289"
                        y3="1.79357426"
                        yFract="0.22583812"
                        z3="3.21923608"
                        zFract="0.16304819"/>
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                        id="a26"
                        x3="-0.00568661"
                        xFract="0.10896942"
                        y3="1.74068879"
                        yFract="0.21917904"
                        z3="3.17724813"
                        zFract="0.16092158"/>
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                        yFract="0.89340785"
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                        zFract="0.35629162"/>
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                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
               </bondArray>
               <formula concise="C18HCoO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Co O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1807.6569999999988</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">450.0000</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 Co 02Aug2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Co H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 58.933 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 9.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 18 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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-582.44268314</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-582.46446708</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-582.44994446</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2696</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1503607E-04</array>
                  </module>
               </property>
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                  <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>
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                  <bond atomRefs2="a24 a62" order="S"/>
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                  <bond atomRefs2="a24 a61" order="S"/>
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                  <bond atomRefs2="a25 a60" order="S"/>
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                  <bond atomRefs2="a26 a59" order="S"/>
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               </bondArray>
               <formula concise="C18HCoO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Co O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1807.6569999999988</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
