<?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">2025-10-31T18:04:11.000</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="7.89376902"
                        yFract="0.99394488"
                        z3="8.29300335"
                        zFract="0.42002486"/>
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                        id="a2"
                        x3="6.31039107"
                        xFract="0.69743443"
                        y3="0.14793235"
                        yFract="0.01862692"
                        z3="8.32862384"
                        zFract="0.42182897"/>
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                        id="a3"
                        x3="7.64107246"
                        xFract="0.99506007"
                        y3="2.57052567"
                        yFract="0.32366805"
                        z3="8.37662899"
                        zFract="0.42426034"/>
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                        xFract="0.68151847"
                        y3="2.63661725"
                        yFract="0.33198998"
                        z3="8.29923715"
                        zFract="0.42034059"/>
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                        x3="-2.94712166"
                        xFract="0.01046383"
                        y3="5.27076895"
                        yFract="0.66366951"
                        z3="8.25196153"
                        zFract="0.41794617"/>
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                        id="a6"
                        x3="-0.10352289"
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                        y3="5.29725092"
                        yFract="0.66700399"
                        z3="8.19923754"
                        zFract="0.4152758"/>
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                        id="a7"
                        x3="1.50145388"
                        xFract="0.21581665"
                        y3="0.82737593"
                        yFract="0.10417914"
                        z3="5.91037358"
                        zFract="0.29934919"/>
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                        id="a8"
                        x3="4.53516264"
                        xFract="0.54964852"
                        y3="0.87532879"
                        yFract="0.11021713"
                        z3="5.77150795"
                        zFract="0.29231591"/>
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                        id="a9"
                        x3="7.65382634"
                        xFract="0.88780327"
                        y3="0.84479878"
                        yFract="0.10637294"
                        z3="5.84316178"
                        zFract="0.29594504"/>
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                        x3="-0.05715971"
                        xFract="0.21458883"
                        y3="3.50747152"
                        yFract="0.4416437"
                        z3="5.7565226"
                        zFract="0.29155693"/>
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                        xFract="0.55736573"
                        y3="3.51080463"
                        yFract="0.44206339"
                        z3="5.84768376"
                        zFract="0.29617407"/>
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                        xFract="0.88249709"
                        y3="3.51941567"
                        yFract="0.44314765"
                        z3="5.76879433"
                        zFract="0.29217847"/>
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                        id="a13"
                        x3="-1.58859231"
                        xFract="0.21567243"
                        y3="6.17720219"
                        yFract="0.77780316"
                        z3="5.75092278"
                        zFract="0.29127331"/>
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                        id="a14"
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                        y3="6.19966271"
                        yFract="0.78063128"
                        z3="5.86056559"
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                        yFract="0.77755719"
                        z3="5.96163651"
                        zFract="0.30194556"/>
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                        xFract="0.77319811"
                        y3="7.01471923"
                        yFract="0.88325922"
                        z3="3.26030554"
                        zFract="0.16512828"/>
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                        id="a17"
                        x3="-0.02320202"
                        xFract="0.445931"
                        y3="7.12322836"
                        yFract="0.89692216"
                        z3="3.19990189"
                        zFract="0.16206895"/>
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                        id="a18"
                        x3="-3.12128947"
                        xFract="0.10503773"
                        y3="7.07462141"
                        yFract="0.89080181"
                        z3="3.26344801"
                        zFract="0.16528744"/>
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                        id="a19"
                        x3="4.54345426"
                        xFract="0.7741411"
                        y3="4.42674364"
                        yFract="0.55739396"
                        z3="3.26290702"
                        zFract="0.16526004"/>
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                        id="a20"
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                        xFract="0.44227597"
                        y3="4.43224623"
                        yFract="0.55808682"
                        z3="3.26999791"
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                        id="a21"
                        x3="-1.55361266"
                        xFract="0.11161893"
                        y3="4.46385943"
                        yFract="0.5620674"
                        z3="3.12496483"
                        zFract="0.15827353"/>
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                        id="a22"
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                        xFract="0.77816874"
                        y3="1.73594361"
                        yFract="0.21858155"
                        z3="3.22443055"
                        zFract="0.16331128"/>
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                        id="a23"
                        x3="3.01014084"
                        xFract="0.44119497"
                        y3="1.79409866"
                        yFract="0.22590415"
                        z3="3.22541045"
                        zFract="0.16336091"/>
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                        id="a24"
                        x3="-0.00493385"
                        xFract="0.10810281"
                        y3="1.72561999"
                        yFract="0.21728165"
                        z3="3.26552607"
                        zFract="0.16539269"/>
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                        id="a25"
                        x3="3.01907044"
                        xFract="0.77263761"
                        y3="7.04317284"
                        yFract="0.88684196"
                        z3="7.06790882"
                        zFract="0.35797615"/>
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                        y3="7.04601619"
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                        zFract="0.35783566"/>
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                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18HFeO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1628.8377999999993</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">399.0000</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">24 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">-514.94049207</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-514.95814083</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-514.94637499</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6112</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3681074E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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                  <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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                        y3="7.89377424"
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                        z3="8.29301098"
                        zFract="0.42002526"/>
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                        id="a2"
                        x3="6.31042677"
                        xFract="0.69744042"
                        y3="0.14796609"
                        yFract="0.01863117"
                        z3="8.3286599"
                        zFract="0.42183081"/>
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                        x3="7.64108301"
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                        y3="2.57062056"
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                        z3="8.2992502"
                        zFract="0.42034126"/>
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                        id="a5"
                        x3="-2.94732788"
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                        z3="8.25196283"
                        zFract="0.41794624"/>
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                        id="a6"
                        x3="-0.10359909"
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                        yFract="0.10418213"
                        z3="5.9104035"
                        zFract="0.29935071"/>
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                        y3="0.87534581"
                        yFract="0.11021927"
                        z3="5.77151358"
                        zFract="0.2923162"/>
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                        id="a9"
                        x3="7.65383137"
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                        y3="0.84481307"
                        yFract="0.10637474"
                        z3="5.84317549"
                        zFract="0.29594574"/>
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                        x3="-0.05714966"
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                        yFract="0.44164677"
                        z3="5.75654458"
                        zFract="0.29155805"/>
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                        x3="3.08433047"
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                        y3="3.51081803"
                        yFract="0.44206507"
                        z3="5.84769267"
                        zFract="0.29617453"/>
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                        id="a12"
                        x3="6.06097506"
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                        y3="3.51941415"
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                        z3="5.76879597"
                        zFract="0.29217856"/>
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                        x3="-1.5885926"
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                        y3="6.1772122"
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                        z3="5.75094331"
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                        z3="3.26554886"
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                        y3="0.91047596"
                        yFract="0.11464269"
                        z3="2.22067045"
                        zFract="0.11247274"/>
                  <atom elementType="Fe"
                        id="a56"
                        x3="1.42579055"
                        xFract="0.32062069"
                        y3="2.62310645"
                        yFract="0.33028876"
                        z3="7.85855836"
                        zFract="0.39802105"/>
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                        id="a57"
                        x3="2.26269311"
                        xFract="0.53057749"
                        y3="4.50844294"
                        yFract="0.56768113"
                        z3="8.02257136"
                        zFract="0.406328"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
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                  <bond atomRefs2="a9 a37" order="S"/>
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                  <bond atomRefs2="a10 a33" order="S"/>
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                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
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                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
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                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
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                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18HFeO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1628.8377999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
