<?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">2025-11-09T10:36:43.000</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="7.9169706"
                        yFract="0.99686631"
                        z3="8.26457444"
                        zFract="0.41858499"/>
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                        id="a2"
                        x3="-1.39339799"
                        xFract="0.34665779"
                        y3="7.91964994"
                        yFract="0.99720368"
                        z3="8.27396473"
                        zFract="0.41906059"/>
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                        id="a3"
                        x3="6.16071982"
                        xFract="0.67430778"
                        y3="0.03983342"
                        yFract="0.00501563"
                        z3="8.42885958"
                        zFract="0.42690572"/>
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                        x3="-1.52531618"
                        xFract="0.00023871"
                        y3="2.64571671"
                        yFract="0.33313574"
                        z3="8.2653958"
                        zFract="0.41862659"/>
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                        id="a5"
                        x3="4.7177632"
                        xFract="0.67990963"
                        y3="2.62808579"
                        yFract="0.33091574"
                        z3="8.28684359"
                        zFract="0.41971288"/>
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                        id="a6"
                        x3="-3.02039833"
                        xFract="0.00527664"
                        y3="5.31529601"
                        yFract="0.66927614"
                        z3="8.36895506"
                        zFract="0.42387167"/>
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                        id="a7"
                        x3="0.03490945"
                        xFract="0.34108504"
                        y3="5.35723291"
                        yFract="0.67455663"
                        z3="8.34303366"
                        zFract="0.4225588"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09219424"
                        xFract="0.67823069"
                        y3="5.41698602"
                        yFract="0.68208045"
                        z3="8.3001432"
                        zFract="0.42038648"/>
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                        id="a9"
                        x3="1.50009592"
                        xFract="0.21834445"
                        y3="0.86987885"
                        yFract="0.1095309"
                        z3="5.80346552"
                        zFract="0.2939345"/>
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                        id="a10"
                        x3="4.53194317"
                        xFract="0.54975458"
                        y3="0.88258971"
                        yFract="0.11113139"
                        z3="5.76854595"
                        zFract="0.29216589"/>
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                        id="a11"
                        x3="7.6222399"
                        xFract="0.8870741"
                        y3="0.88792616"
                        yFract="0.11180333"
                        z3="5.77922749"
                        zFract="0.29270689"/>
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                        id="a12"
                        x3="-0.0478482"
                        xFract="0.21685391"
                        y3="3.5273214"
                        yFract="0.4441431"
                        z3="5.76813192"
                        zFract="0.29214492"/>
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                        id="a13"
                        x3="3.03698481"
                        xFract="0.5540311"
                        y3="3.53986056"
                        yFract="0.44572197"
                        z3="5.84142766"
                        zFract="0.29585721"/>
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                        id="a14"
                        x3="6.0870452"
                        xFract="0.88634966"
                        y3="3.53545457"
                        yFract="0.44516719"
                        z3="5.77740512"
                        zFract="0.29261459"/>
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                        id="a15"
                        x3="-1.57746409"
                        xFract="0.21526884"
                        y3="6.15151703"
                        yFract="0.77456901"
                        z3="5.77225783"
                        zFract="0.29235389"/>
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                        id="a16"
                        x3="1.49739953"
                        xFract="0.55080091"
                        y3="6.15519307"
                        yFract="0.77503188"
                        z3="5.79853227"
                        zFract="0.29368464"/>
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                        id="a17"
                        x3="4.57083631"
                        xFract="0.88690267"
                        y3="6.17038926"
                        yFract="0.77694531"
                        z3="5.77426206"
                        zFract="0.2924554"/>
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                        id="a18"
                        x3="3.05370808"
                        xFract="0.77478054"
                        y3="7.01721639"
                        yFract="0.88357365"
                        z3="3.21525074"
                        zFract="0.16284634"/>
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                        id="a19"
                        x3="-0.03244328"
                        xFract="0.44236545"
                        y3="7.08260051"
                        yFract="0.8918065"
                        z3="3.21857308"
                        zFract="0.16301461"/>
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                        id="a20"
                        x3="-3.05409938"
                        xFract="0.11256586"
                        y3="7.07781944"
                        yFract="0.89120449"
                        z3="3.15871654"
                        zFract="0.15998299"/>
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                        xFract="0.77459227"
                        y3="4.37210492"
                        yFract="0.55051412"
                        z3="3.21564701"
                        zFract="0.16286641"/>
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                        id="a22"
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                        xFract="0.44185962"
                        y3="4.43342885"
                        yFract="0.55823573"
                        z3="3.21844672"
                        zFract="0.16300821"/>
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                        id="a23"
                        x3="-1.52642131"
                        xFract="0.10949929"
                        y3="4.38309487"
                        yFract="0.55189792"
                        z3="3.17818321"
                        zFract="0.16096894"/>
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                        id="a24"
                        x3="6.11883463"
                        xFract="0.77560216"
                        y3="1.72131185"
                        yFract="0.21673919"
                        z3="3.21625868"
                        zFract="0.16289739"/>
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                        id="a25"
                        x3="3.05565249"
                        xFract="0.44581103"
                        y3="1.78859035"
                        yFract="0.22521057"
                        z3="3.21892926"
                        zFract="0.16303265"/>
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                        id="a26"
                        x3="-0.00455969"
                        xFract="0.10797999"
                        y3="1.7230211"
                        yFract="0.21695441"
                        z3="3.22137062"
                        zFract="0.1631563"/>
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                        y3="7.05104656"
                        yFract="0.88783338"
                        z3="7.05816018"
                        zFract="0.3574824"/>
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                        y3="4.40193383"
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                        z3="7.05931797"
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                        y3="4.43023948"
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                  <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 a44" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" 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 a58" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" 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"/>
               </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">-559.94561084</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-559.95803709</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-559.94975293</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3969</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
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                  <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"/>
               </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>
         </module>
      </module>
   </module>
</module>
