<?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">2025-11-09T10:36:26.000</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>
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                        yFract="0.99329628"
                        z3="8.29322251"
                        zFract="0.42003596"/>
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                        id="a2"
                        x3="6.29729917"
                        xFract="0.69374794"
                        y3="0.11205302"
                        yFract="0.01410917"
                        z3="8.32722319"
                        zFract="0.42175803"/>
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                        y3="2.51527162"
                        yFract="0.31671073"
                        z3="8.45501654"
                        zFract="0.42823052"/>
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                        z3="8.28004274"
                        zFract="0.41936843"/>
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                        y3="5.27349182"
                        yFract="0.66401236"
                        z3="8.2261505"
                        zFract="0.41663889"/>
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                        y3="5.25710713"
                        yFract="0.66194928"
                        z3="8.21429931"
                        zFract="0.41603865"/>
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                        xFract="0.21823106"
                        y3="0.85924033"
                        yFract="0.10819135"
                        z3="5.88739542"
                        zFract="0.29818539"/>
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                        id="a8"
                        x3="4.56020315"
                        xFract="0.55158487"
                        y3="0.86271378"
                        yFract="0.10862871"
                        z3="5.75475787"
                        zFract="0.29146755"/>
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                        id="a9"
                        x3="7.66525063"
                        xFract="0.88853818"
                        y3="0.83668442"
                        yFract="0.10535122"
                        z3="5.81851722"
                        zFract="0.29469684"/>
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                        xFract="0.2138788"
                        y3="3.52270988"
                        yFract="0.44356244"
                        z3="5.67549389"
                        zFract="0.28745298"/>
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                        y3="3.52089739"
                        yFract="0.44333422"
                        z3="5.86003033"
                        zFract="0.2967994"/>
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                        xFract="0.88440788"
                        y3="3.50849681"
                        yFract="0.4417728"
                        z3="5.73968978"
                        zFract="0.29070438"/>
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                        xFract="0.21598935"
                        y3="6.1804462"
                        yFract="0.77821163"
                        z3="5.73534905"
                        zFract="0.29048453"/>
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                        xFract="0.55665604"
                        y3="6.15642057"
                        yFract="0.77518644"
                        z3="5.88956885"
                        zFract="0.29829547"/>
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                        xFract="0.88322867"
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                        z3="5.94010559"
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                        xFract="0.77480441"
                        y3="7.0187344"
                        yFract="0.88376479"
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                        zFract="0.16549289"/>
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                        y3="7.08692636"
                        yFract="0.89235119"
                        z3="3.18226036"
                        zFract="0.16117544"/>
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                        y3="7.07497943"
                        yFract="0.89084689"
                        z3="3.22651099"
                        zFract="0.16341665"/>
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                        xFract="0.77263935"
                        y3="4.421656"
                        yFract="0.55675335"
                        z3="3.24757693"
                        zFract="0.1644836"/>
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                        xFract="0.4410585"
                        y3="4.42662935"
                        yFract="0.55737957"
                        z3="3.22068431"
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                        x3="-1.55443071"
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                        y3="4.46438129"
                        yFract="0.56213311"
                        z3="3.1113114"
                        zFract="0.15758201"/>
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                        xFract="0.77878684"
                        y3="1.75241534"
                        yFract="0.22065559"
                        z3="3.1564053"
                        zFract="0.15986593"/>
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                        xFract="0.44180898"
                        y3="1.78763391"
                        yFract="0.22509014"
                        z3="3.21317544"
                        zFract="0.16274123"/>
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                        id="a24"
                        x3="-0.00171969"
                        xFract="0.10799454"
                        y3="1.71833318"
                        yFract="0.21636413"
                        z3="3.21816082"
                        zFract="0.16299373"/>
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                        xFract="0.77506673"
                        y3="7.05216541"
                        yFract="0.88797426"
                        z3="7.05346721"
                        zFract="0.35724471"/>
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                        x3="-0.014801"
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                        y3="7.04693419"
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                        z3="7.06234572"
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                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" 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 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">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">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>
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         <module dictRef="cc:finalization" id="finalization">
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                            units="nonsi:electronvolt">-515.81040891</array>
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                            size="1"
                            units="nonsi:electronvolt">-515.79311402</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7557</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1884596E-06</array>
                  </module>
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                  <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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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
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                  <bond atomRefs2="a15 a34" order="S"/>
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                  <bond atomRefs2="a16 a48" order="S"/>
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                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" 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 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 a39" order="S"/>
                  <bond atomRefs2="a23 a54" 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"/>
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                  <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>
