<?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">2025-11-11T00:21:53.000</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="0.13908893"
                        yFract="0.0175134"
                        z3="8.35721978"
                        zFract="0.4232773"/>
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                        id="a2"
                        x3="3.02871635"
                        xFract="0.33438345"
                        y3="0.06536109"
                        yFract="0.00822995"
                        z3="8.34243245"
                        zFract="0.42252835"/>
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                        x3="6.15746559"
                        xFract="0.67412287"
                        y3="0.04253286"
                        yFract="0.00535553"
                        z3="8.29682146"
                        zFract="0.42021824"/>
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                        yFract="0.34270262"
                        z3="8.32643205"
                        zFract="0.42171796"/>
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                        x3="4.55437046"
                        xFract="0.66714831"
                        y3="2.70839314"
                        yFract="0.34102765"
                        z3="8.34657239"
                        zFract="0.42273803"/>
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                        id="a6"
                        x3="-3.05093479"
                        xFract="0.00112504"
                        y3="5.30224389"
                        yFract="0.66763268"
                        z3="8.2650102"
                        zFract="0.41860706"/>
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                        x3="0.04168202"
                        xFract="0.33657213"
                        y3="5.27382069"
                        yFract="0.66405377"
                        z3="8.3353698"
                        zFract="0.42217064"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09695114"
                        xFract="0.66948163"
                        y3="5.26977924"
                        yFract="0.66354489"
                        z3="8.35202807"
                        zFract="0.42301435"/>
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                        x3="1.50924764"
                        xFract="0.21935052"
                        y3="0.87000774"
                        yFract="0.10954713"
                        z3="5.73067246"
                        zFract="0.29024767"/>
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                        xFract="0.55343427"
                        y3="0.8318607"
                        yFract="0.10474384"
                        z3="5.74458908"
                        zFract="0.29095252"/>
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                        xFract="0.88385105"
                        y3="0.83633339"
                        yFract="0.10530702"
                        z3="5.753174"
                        zFract="0.29138733"/>
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                        xFract="0.22088177"
                        y3="3.47797339"
                        yFract="0.43792944"
                        z3="5.74010697"
                        zFract="0.29072551"/>
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                        id="a13"
                        x3="3.00682452"
                        xFract="0.54788035"
                        y3="3.49440295"
                        yFract="0.43999817"
                        z3="5.72880764"
                        zFract="0.29015322"/>
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                        xFract="0.883278"
                        y3="3.47704356"
                        yFract="0.43781236"
                        z3="5.74380326"
                        zFract="0.29091272"/>
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                        yFract="0.77450628"
                        z3="5.74199944"
                        zFract="0.29082136"/>
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                        x3="1.49569717"
                        xFract="0.55168392"
                        y3="6.17216713"
                        yFract="0.77716917"
                        z3="5.74044973"
                        zFract="0.29074287"/>
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                        x3="4.54426231"
                        xFract="0.88392178"
                        y3="6.16906917"
                        yFract="0.77677909"
                        z3="5.74563058"
                        zFract="0.29100527"/>
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                        xFract="0.76879433"
                        y3="6.99932553"
                        yFract="0.88132092"
                        z3="3.23982541"
                        zFract="0.164091"/>
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                        x3="-0.03388809"
                        xFract="0.43753875"
                        y3="7.00843706"
                        yFract="0.8824682"
                        z3="3.2470239"
                        zFract="0.16445559"/>
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                        id="a20"
                        x3="-3.09838137"
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                        y3="7.02563063"
                        yFract="0.88463313"
                        z3="3.26916609"
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                        xFract="0.77019124"
                        y3="4.36657008"
                        yFract="0.5498172"
                        z3="3.27440795"
                        zFract="0.16584254"/>
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                        xFract="0.43709265"
                        y3="4.3570698"
                        yFract="0.54862097"
                        z3="3.23857995"
                        zFract="0.16402792"/>
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                        id="a23"
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                        y3="4.35948229"
                        yFract="0.54892474"
                        z3="3.28364146"
                        zFract="0.1663102"/>
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                        id="a24"
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                        xFract="0.76967541"
                        y3="1.70794547"
                        yFract="0.21505616"
                        z3="3.24814852"
                        zFract="0.16451255"/>
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                        id="a25"
                        x3="3.02168526"
                        xFract="0.4373052"
                        y3="1.71231913"
                        yFract="0.21560687"
                        z3="3.24068585"
                        zFract="0.16413458"/>
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                        id="a26"
                        x3="-0.04300064"
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                        y3="1.70787645"
                        yFract="0.21504747"
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                        zFract="0.16433531"/>
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                        zFract="0.35562751"/>
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                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a37" 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 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a41" 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"/>
               </bondArray>
               <formula concise="C18O18Ti26">
                  <atomArray count="18 18 26" elementType="C O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1748.7237999999988</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">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">440.0000</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="3">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ti C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">47.880 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">26 18 18</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">-569.62516960</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-569.65526277</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-569.63520066</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8751</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3932837E-07</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>
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                        y3="0.15649517"
                        yFract="0.01970511"
                        z3="8.457801"
                        zFract="0.42837156"/>
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                        x3="3.016653"
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                        y3="0.08562173"
                        yFract="0.01078107"
                        z3="8.39655559"
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                        zFract="0.42651949"/>
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                        id="a5"
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                        id="a6"
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                        z3="8.37883081"
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                        id="a8"
                        x3="3.07586511"
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                        y3="5.25810334"
                        yFract="0.66207471"
                        z3="8.41393428"
                        zFract="0.42614979"/>
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                        id="a9"
                        x3="1.50152931"
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                        y3="0.87230043"
                        yFract="0.10983581"
                        z3="5.76079242"
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                        yFract="0.10486799"
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                        x3="7.61258071"
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                        z3="5.76308775"
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                        id="a12"
                        x3="-0.0048301"
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                        z3="5.77583809"
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                        y3="3.49840821"
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                        z3="5.7475285"
                        zFract="0.2911014"/>
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                        yFract="0.22292507"
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                        x3="3.0658363"
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                        y3="1.73361292"
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                        z3="3.11446579"
                        zFract="0.15774178"/>
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         </module>
      </module>
   </module>
</module>
