<?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">2025-11-11T23:28:22.000</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="7.91352749"
                        yFract="0.99643277"
                        z3="8.25350532"
                        zFract="0.41802436"/>
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                        id="a2"
                        x3="-1.47540522"
                        xFract="0.33208847"
                        y3="7.83027569"
                        yFract="0.98595011"
                        z3="8.18501884"
                        zFract="0.41455565"/>
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                        x3="1.68311003"
                        xFract="0.68191358"
                        y3="7.91608945"
                        yFract="0.99675536"
                        z3="8.34994823"
                        zFract="0.42290901"/>
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                        y3="2.64013629"
                        yFract="0.33243308"
                        z3="8.26171017"
                        zFract="0.41843992"/>
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                        xFract="0.68664974"
                        y3="2.71354288"
                        yFract="0.34167608"
                        z3="8.20600936"
                        zFract="0.41561878"/>
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                        y3="5.30932374"
                        yFract="0.66852414"
                        z3="8.37225173"
                        zFract="0.42403864"/>
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                        id="a7"
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                        xFract="0.3475553"
                        y3="5.39564776"
                        yFract="0.67939364"
                        z3="8.28351948"
                        zFract="0.41954452"/>
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                        id="a8"
                        x3="3.08406925"
                        xFract="0.67772257"
                        y3="5.42298808"
                        yFract="0.6828362"
                        z3="8.2968183"
                        zFract="0.42021808"/>
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                        id="a9"
                        x3="1.48282559"
                        xFract="0.21668839"
                        y3="0.87348755"
                        yFract="0.10998529"
                        z3="5.80980534"
                        zFract="0.2942556"/>
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                        id="a10"
                        x3="4.55843821"
                        xFract="0.55181416"
                        y3="0.86941274"
                        yFract="0.10947221"
                        z3="5.75757456"
                        zFract="0.29161021"/>
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                        id="a11"
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                        xFract="0.88308929"
                        y3="0.87936142"
                        yFract="0.1107249"
                        z3="5.75748472"
                        zFract="0.29160566"/>
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                        x3="-0.03068301"
                        xFract="0.2180172"
                        y3="3.51606778"
                        yFract="0.4427261"
                        z3="5.80447721"
                        zFract="0.29398574"/>
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                        id="a13"
                        x3="3.02275693"
                        xFract="0.55212132"
                        y3="3.53416958"
                        yFract="0.44500539"
                        z3="5.84084501"
                        zFract="0.2958277"/>
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                        xFract="0.88567666"
                        y3="3.51909339"
                        yFract="0.44310707"
                        z3="5.75450357"
                        zFract="0.29145467"/>
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                        y3="6.12660453"
                        yFract="0.77143215"
                        z3="5.74406349"
                        zFract="0.2909259"/>
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                        xFract="0.55158832"
                        y3="6.16158698"
                        yFract="0.77583697"
                        z3="5.75502066"
                        zFract="0.29148086"/>
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                        xFract="0.88570756"
                        y3="6.16075889"
                        yFract="0.7757327"
                        z3="5.76001078"
                        zFract="0.2917336"/>
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                        xFract="0.77629657"
                        y3="7.026744"
                        yFract="0.88477332"
                        z3="3.18475226"
                        zFract="0.16130165"/>
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                        y3="7.09472058"
                        yFract="0.8933326"
                        z3="3.13974939"
                        zFract="0.15902234"/>
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                        y3="7.07282536"
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                        z3="3.2130171"
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                        y3="4.40347034"
                        yFract="0.5544635"
                        z3="3.22046634"
                        zFract="0.1631105"/>
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                        y3="4.4346793"
                        yFract="0.55839318"
                        z3="3.22309013"
                        zFract="0.16324339"/>
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                        id="a23"
                        x3="-1.52505275"
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                        y3="4.38422968"
                        yFract="0.55204081"
                        z3="3.18444959"
                        zFract="0.16128632"/>
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                        id="a24"
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                        xFract="0.77922779"
                        y3="1.78496839"
                        yFract="0.22475451"
                        z3="3.16082481"
                        zFract="0.16008977"/>
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                        id="a25"
                        x3="3.01993788"
                        xFract="0.44196666"
                        y3="1.789387"
                        yFract="0.22531088"
                        z3="3.21513366"
                        zFract="0.16284041"/>
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                        id="a26"
                        x3="-0.01638368"
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                        y3="1.72385142"
                        yFract="0.21705896"
                        z3="3.24389999"
                        zFract="0.16429737"/>
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                        zFract="0.35738893"/>
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                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
               </bondArray>
               <formula concise="C18HFeO13Ti26">
                  <atomArray count="18 1 1 13 26" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1724.5717999999993</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">419.0000</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 Fe 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Fe H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 55.847 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 8.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 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">-539.86646420</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-539.87756354</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-539.87016398</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2866</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1302320E-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>
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                        y3="0.1303108"
                        yFract="0.0164081"
                        z3="8.2194144"
                        zFract="0.41629773"/>
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                        x3="-1.56545549"
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                        yFract="0.98921756"
                        z3="8.20015687"
                        zFract="0.41532237"/>
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                        yFract="0.66432045"
                        z3="8.25821851"
                        zFract="0.41826308"/>
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                        z3="5.76232825"
                        zFract="0.29185098"/>
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                        z3="5.8101848"
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                        id="a27"
                        x3="3.04233783"
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         </module>
      </module>
   </module>
</module>
