<?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">2025-11-03T12:32:30.000</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="7.92569123"
                        yFract="0.99796437"
                        z3="8.33439365"
                        zFract="0.4221212"/>
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                        id="a2"
                        x3="-1.40451053"
                        xFract="0.34547865"
                        y3="7.92016831"
                        yFract="0.99726895"
                        z3="8.28580308"
                        zFract="0.41966018"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.14606752"
                        xFract="0.67363662"
                        y3="0.05455143"
                        yFract="0.00686885"
                        z3="8.35628174"
                        zFract="0.42322979"/>
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                        x3="-1.49070981"
                        xFract="0.00807931"
                        y3="2.7103146"
                        yFract="0.34126959"
                        z3="8.3690755"
                        zFract="0.42387777"/>
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                        id="a5"
                        x3="4.59724116"
                        xFract="0.67114368"
                        y3="2.69760024"
                        yFract="0.33966866"
                        z3="8.37837694"
                        zFract="0.42434887"/>
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                        id="a6"
                        x3="-3.02644295"
                        xFract="0.00664693"
                        y3="5.3475309"
                        yFract="0.673335"
                        z3="8.34238447"
                        zFract="0.42252592"/>
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                        id="a7"
                        x3="0.03363191"
                        xFract="0.33678454"
                        y3="5.29113775"
                        yFract="0.66623425"
                        z3="8.421529"
                        zFract="0.42653444"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.07632961"
                        xFract="0.66707072"
                        y3="5.26720258"
                        yFract="0.66322045"
                        z3="8.40840432"
                        zFract="0.4258697"/>
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                        id="a9"
                        x3="1.50374797"
                        xFract="0.21878485"
                        y3="0.8705485"
                        yFract="0.10961522"
                        z3="5.76025383"
                        zFract="0.29174591"/>
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                        id="a10"
                        x3="4.56271118"
                        xFract="0.55243432"
                        y3="0.87186217"
                        yFract="0.10978063"
                        z3="5.75727662"
                        zFract="0.29159512"/>
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                        id="a11"
                        x3="7.61765035"
                        xFract="0.88553929"
                        y3="0.871497"
                        yFract="0.10973465"
                        z3="5.75821644"
                        zFract="0.29164272"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.02559693"
                        xFract="0.2183556"
                        y3="3.51263349"
                        yFract="0.44229367"
                        z3="5.75272798"
                        zFract="0.29136474"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="3.03455666"
                        xFract="0.55185176"
                        y3="3.50945023"
                        yFract="0.44189285"
                        z3="5.75371459"
                        zFract="0.29141471"/>
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                        id="a14"
                        x3="6.08824456"
                        xFract="0.8851168"
                        y3="3.51379482"
                        yFract="0.4424399"
                        z3="5.75492806"
                        zFract="0.29147617"/>
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                        x3="-1.54733387"
                        xFract="0.21875673"
                        y3="6.15473062"
                        yFract="0.77497365"
                        z3="5.74849998"
                        zFract="0.2911506"/>
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                        id="a16"
                        x3="1.50361546"
                        xFract="0.54987551"
                        y3="6.12972798"
                        yFract="0.77182544"
                        z3="5.76685586"
                        zFract="0.29208029"/>
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                        id="a17"
                        x3="4.55838286"
                        xFract="0.88513289"
                        y3="6.16384859"
                        yFract="0.77612174"
                        z3="5.7545857"
                        zFract="0.29145883"/>
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                        id="a18"
                        x3="3.07900839"
                        xFract="0.78373354"
                        y3="7.11560187"
                        yFract="0.89596187"
                        z3="3.13811201"
                        zFract="0.15893941"/>
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                        id="a19"
                        x3="0.05651287"
                        xFract="0.45040616"
                        y3="7.0562403"
                        yFract="0.88848735"
                        z3="3.14431935"
                        zFract="0.1592538"/>
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                        id="a20"
                        x3="-3.05253142"
                        xFract="0.11308564"
                        y3="7.08335968"
                        yFract="0.89190209"
                        z3="3.15819372"
                        zFract="0.15995651"/>
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                        id="a21"
                        x3="4.56409492"
                        xFract="0.77869372"
                        y3="4.46330549"
                        yFract="0.56199765"
                        z3="3.13371126"
                        zFract="0.15871652"/>
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                        xFract="0.44938233"
                        y3="4.40914146"
                        yFract="0.55517758"
                        z3="3.13585862"
                        zFract="0.15882528"/>
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                        id="a23"
                        x3="-1.54466875"
                        xFract="0.11274606"
                        y3="4.46627114"
                        yFract="0.56237107"
                        z3="3.12624839"
                        zFract="0.15833854"/>
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                        id="a24"
                        x3="6.13781209"
                        xFract="0.78375693"
                        y3="1.81796998"
                        yFract="0.22890991"
                        z3="3.13449984"
                        zFract="0.15875646"/>
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                        id="a25"
                        x3="3.09359824"
                        xFract="0.44573467"
                        y3="1.72165351"
                        yFract="0.21678221"
                        z3="3.13240736"
                        zFract="0.15865048"/>
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                        id="a26"
                        x3="0.02349405"
                        xFract="0.11712398"
                        y3="1.81967113"
                        yFract="0.22912411"
                        z3="3.12945108"
                        zFract="0.15850075"/>
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                        y3="7.07933871"
                        yFract="0.89139579"
                        z3="7.05023885"
                        zFract="0.3570812"/>
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                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a44" 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="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 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 a58" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a41" 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 a64" order="S"/>
               </bondArray>
               <formula concise="C18HFeO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1804.5687999999989</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">449.0000</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 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">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-586.59338472</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-586.57489488</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-586.58722144</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3489</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3431250E-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>
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                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a41" 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 a64" order="S"/>
               </bondArray>
               <formula concise="C18HFeO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1804.5687999999989</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
