<?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">2025-11-14T17:53:21.000</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>
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                        y3="0.13601496"
                        yFract="0.01712634"
                        z3="8.43251125"
                        zFract="0.42709067"/>
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                        id="a2"
                        x3="3.02627825"
                        xFract="0.33613156"
                        y3="0.0973505"
                        yFract="0.0122579"
                        z3="8.39594048"
                        zFract="0.42523843"/>
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                        id="a3"
                        x3="6.14915871"
                        xFract="0.67404052"
                        y3="0.05561278"
                        yFract="0.00700249"
                        z3="8.37156029"
                        zFract="0.42400362"/>
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                        y3="2.72248033"
                        yFract="0.34280144"
                        z3="8.40522158"
                        zFract="0.4257085"/>
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                        xFract="0.66814466"
                        y3="2.70595253"
                        yFract="0.34072034"
                        z3="8.39082104"
                        zFract="0.42497914"/>
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                        id="a6"
                        x3="-3.03188814"
                        xFract="0.00555282"
                        y3="5.33958372"
                        yFract="0.67233433"
                        z3="8.42393482"
                        zFract="0.42665629"/>
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                        x3="0.05768559"
                        xFract="0.33928497"
                        y3="5.28919168"
                        yFract="0.66598921"
                        z3="8.38801619"
                        zFract="0.42483708"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.08543042"
                        xFract="0.66726387"
                        y3="5.25450744"
                        yFract="0.66162194"
                        z3="8.42123857"
                        zFract="0.42651973"/>
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                        id="a9"
                        x3="1.50530168"
                        xFract="0.21883659"
                        y3="0.86867923"
                        yFract="0.10937985"
                        z3="5.76020013"
                        zFract="0.29174319"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.56483516"
                        xFract="0.55032597"
                        y3="0.83469491"
                        yFract="0.10510071"
                        z3="5.74251318"
                        zFract="0.29084738"/>
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                        id="a11"
                        x3="7.61836258"
                        xFract="0.8836645"
                        y3="0.84048476"
                        yFract="0.10582974"
                        z3="5.7604491"
                        zFract="0.2917558"/>
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                        xFract="0.22051525"
                        y3="3.50162361"
                        yFract="0.44090736"
                        z3="5.77609786"
                        zFract="0.29254838"/>
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                        id="a13"
                        x3="3.01015588"
                        xFract="0.5483937"
                        y3="3.49678678"
                        yFract="0.44029833"
                        z3="5.75232955"
                        zFract="0.29134456"/>
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                        id="a14"
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                        xFract="0.88633913"
                        y3="3.49810791"
                        yFract="0.44046468"
                        z3="5.78312004"
                        zFract="0.29290404"/>
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                        x3="-1.5346983"
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                        y3="6.15086079"
                        yFract="0.77448638"
                        z3="5.78247934"
                        zFract="0.29287159"/>
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                        x3="1.50084744"
                        xFract="0.5521088"
                        y3="6.16999527"
                        yFract="0.7768957"
                        z3="5.73323801"
                        zFract="0.29037761"/>
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                        xFract="0.88482181"
                        y3="6.16070766"
                        yFract="0.77572625"
                        z3="5.80209252"
                        zFract="0.29386496"/>
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                        xFract="0.77615285"
                        y3="7.0348431"
                        yFract="0.88579312"
                        z3="3.10971154"
                        zFract="0.15750098"/>
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                        x3="-0.03143834"
                        xFract="0.4382856"
                        y3="7.01605672"
                        yFract="0.88342763"
                        z3="3.12351818"
                        zFract="0.15820026"/>
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                        xFract="0.1051433"
                        y3="7.01274941"
                        yFract="0.88301119"
                        z3="3.1465611"
                        zFract="0.15936734"/>
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                        y3="4.38072446"
                        yFract="0.55159945"
                        z3="3.18243628"
                        zFract="0.16118435"/>
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                        xFract="0.44520638"
                        y3="4.36908606"
                        yFract="0.550134"
                        z3="3.11695229"
                        zFract="0.15786771"/>
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                        id="a23"
                        x3="-1.5204307"
                        xFract="0.11073274"
                        y3="4.3923106"
                        yFract="0.55305832"
                        z3="3.14839651"
                        zFract="0.1594603"/>
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                        id="a24"
                        x3="6.09482969"
                        xFract="0.77705851"
                        y3="1.78602187"
                        yFract="0.22488716"
                        z3="3.11026635"
                        zFract="0.15752908"/>
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                        id="a25"
                        x3="3.02772122"
                        xFract="0.43834948"
                        y3="1.71845159"
                        yFract="0.21637904"
                        z3="3.12189364"
                        zFract="0.15811798"/>
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                        id="a26"
                        x3="-0.0068607"
                        xFract="0.10872739"
                        y3="1.73887805"
                        yFract="0.21895104"
                        z3="3.1386607"
                        zFract="0.1589672"/>
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                        yFract="0.89153353"
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                        zFract="0.35674721"/>
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                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
               </bondArray>
               <formula concise="C18O15Ti26">
                  <atomArray count="18 15 26" elementType="C O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1700.725599999999</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">422.0000</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 15</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">-546.49280027</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-546.48113210</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-546.48891088</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3977</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7580401E-05</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>
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                        id="a1"
                        x3="-0.0947443"
                        xFract="-0.01027145"
                        y3="0.00095318"
                        yFract="0.00012002"
                        z3="8.2021591"
                        zFract="0.41542378"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.19121179"
                        xFract="0.3488517"
                        y3="0.01372053"
                        yFract="0.00172762"
                        z3="8.23150072"
                        zFract="0.41690988"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.14494391"
                        xFract="0.67287279"
                        y3="0.04436563"
                        yFract="0.0055863"
                        z3="8.42733677"
                        zFract="0.4268286"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="-1.58256069"
                        xFract="-0.00863856"
                        y3="2.60386298"
                        yFract="0.32786572"
                        z3="8.21792869"
                        zFract="0.41622248"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.71286538"
                        xFract="0.67889483"
                        y3="2.62045061"
                        yFract="0.32995435"
                        z3="8.25040807"
                        zFract="0.4178675"/>
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                        yFract="0.67418856"
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                        zFract="0.42434828"/>
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                        yFract="0.68736922"
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                        zFract="0.41823796"/>
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                        z3="8.24872401"
                        zFract="0.4177822"/>
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                        y3="0.8888143"
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                        z3="5.84189209"
                        zFract="0.29588074"/>
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                        z3="5.72402873"
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                        z3="5.84911987"
                        zFract="0.29624681"/>
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                        z3="5.85665854"
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                        yFract="0.44339803"
                        z3="5.72995261"
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                        z3="5.7395968"
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                        y3="6.16132911"
                        yFract="0.77580449"
                        z3="5.72619239"
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                        z3="3.1627728"
                        zFract="0.16018844"/>
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                        y3="4.37324656"
                        yFract="0.55065786"
                        z3="3.18096807"
                        zFract="0.16110999"/>
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                        z3="3.14468811"
                        zFract="0.15927248"/>
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                        y3="1.73588581"
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                        zFract="0.16133253"/>
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                        yFract="0.21660476"
                        z3="3.22723128"
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                        z3="7.0532291"
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               <formula concise="C18O15Ti26">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1700.725599999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
