<?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">2025-11-09T10:36:42.000</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="7.93530509"
                        yFract="0.9991749"
                        z3="8.26640492"
                        zFract="0.4186777"/>
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                        id="a2"
                        x3="-1.43505988"
                        xFract="0.34330405"
                        y3="7.9385406"
                        yFract="0.9995823"
                        z3="8.32601841"
                        zFract="0.42169701"/>
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                        xFract="0.67091069"
                        y3="0.00164015"
                        yFract="0.00020652"
                        z3="8.42829964"
                        zFract="0.42687736"/>
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                        xFract="0.99272448"
                        y3="2.59319443"
                        yFract="0.32652239"
                        z3="8.33788993"
                        zFract="0.42229828"/>
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                        xFract="0.67514827"
                        y3="2.61340566"
                        yFract="0.32906729"
                        z3="8.32549953"
                        zFract="0.42167073"/>
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                        id="a6"
                        x3="-3.02068573"
                        xFract="0.00534506"
                        y3="5.31688057"
                        yFract="0.66947566"
                        z3="8.37231689"
                        zFract="0.42404194"/>
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                        id="a7"
                        x3="0.0345723"
                        xFract="0.34453652"
                        y3="5.41263921"
                        yFract="0.68153312"
                        z3="8.30637226"
                        zFract="0.42070197"/>
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                        id="a8"
                        x3="3.09829352"
                        xFract="0.67663206"
                        y3="5.38102958"
                        yFract="0.67755299"
                        z3="8.32271661"
                        zFract="0.42152978"/>
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                        id="a9"
                        x3="1.50240495"
                        xFract="0.21777082"
                        y3="0.85676811"
                        yFract="0.10788006"
                        z3="5.80429714"
                        zFract="0.29397662"/>
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                        xFract="0.54981103"
                        y3="0.86949978"
                        yFract="0.10948317"
                        z3="5.80218729"
                        zFract="0.29386976"/>
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                        xFract="0.88479995"
                        y3="0.86368817"
                        yFract="0.1087514"
                        z3="5.80178945"
                        zFract="0.29384961"/>
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                        id="a12"
                        x3="-0.0358408"
                        xFract="0.21718758"
                        y3="3.51182389"
                        yFract="0.44219173"
                        z3="5.84773332"
                        zFract="0.29617658"/>
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                        id="a13"
                        x3="3.04802835"
                        xFract="0.55427434"
                        y3="3.52459615"
                        yFract="0.44379995"
                        z3="5.83739276"
                        zFract="0.29565285"/>
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                        xFract="0.88489297"
                        y3="3.51742258"
                        yFract="0.44289669"
                        z3="5.79891846"
                        zFract="0.2937042"/>
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                        x3="-1.57967559"
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                        yFract="0.7743052"
                        z3="5.77893449"
                        zFract="0.29269205"/>
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                        x3="1.49624937"
                        xFract="0.5498154"
                        y3="6.14153165"
                        yFract="0.7733117"
                        z3="5.80448234"
                        zFract="0.293986"/>
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                        id="a17"
                        x3="4.55991566"
                        xFract="0.88484754"
                        y3="6.15666128"
                        yFract="0.77521675"
                        z3="5.79551517"
                        zFract="0.29353183"/>
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                        id="a18"
                        x3="3.03655665"
                        xFract="0.7749912"
                        y3="7.05026961"
                        yFract="0.88773555"
                        z3="3.22038716"
                        zFract="0.16310649"/>
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                        id="a19"
                        x3="-0.00222237"
                        xFract="0.44580817"
                        y3="7.08493955"
                        yFract="0.89210102"
                        z3="3.22518261"
                        zFract="0.16334937"/>
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                        x3="-3.08044302"
                        xFract="0.11173726"
                        y3="7.1102867"
                        yFract="0.89529261"
                        z3="3.14247506"
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                        xFract="0.77471043"
                        y3="4.3971738"
                        yFract="0.55367067"
                        z3="3.22220599"
                        zFract="0.16319861"/>
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                        xFract="0.44247201"
                        y3="4.42733689"
                        yFract="0.55746866"
                        z3="3.2608797"
                        zFract="0.16515736"/>
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                        id="a23"
                        x3="-1.50782236"
                        xFract="0.11452509"
                        y3="4.43070893"
                        yFract="0.55789325"
                        z3="3.184973"
                        zFract="0.16131283"/>
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                        xFract="0.77768674"
                        y3="1.765881"
                        yFract="0.22235112"
                        z3="3.23009355"
                        zFract="0.1635981"/>
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                        id="a25"
                        x3="3.05869062"
                        xFract="0.44606517"
                        y3="1.78736484"
                        yFract="0.22505626"
                        z3="3.22162235"
                        zFract="0.16316905"/>
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                        id="a26"
                        x3="-0.04431757"
                        xFract="0.10666925"
                        y3="1.77106434"
                        yFract="0.22300378"
                        z3="3.26017464"
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                        yFract="0.88760763"
                        z3="7.0601875"
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                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" 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 a56" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <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 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" 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 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C18HFeO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1756.570599999999</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">431.0000</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 15 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">-559.54286676</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-559.55270872</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-559.54614742</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4825</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3280855E-03</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>
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                        y3="7.93536959"
                        yFract="0.99918301"
                        z3="8.26636634"
                        zFract="0.41867575"/>
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                        x3="-1.43511537"
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                        yFract="0.99958931"
                        z3="8.32598019"
                        zFract="0.42169508"/>
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                        y3="0.00170916"
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                        z3="5.80426784"
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
