<?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">2025-10-19T20:50:02.000</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="0.02782366"
                        yFract="0.00350342"
                        z3="8.33990146"
                        zFract="0.42240016"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.09415548"
                        xFract="0.33891062"
                        y3="0.02392548"
                        yFract="0.00301258"
                        z3="8.34522051"
                        zFract="0.42266956"/>
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                        id="a3"
                        x3="6.15948144"
                        xFract="0.67490911"
                        y3="0.05152971"
                        yFract="0.00648837"
                        z3="8.24027403"
                        zFract="0.41735422"/>
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                        y3="2.7034028"
                        yFract="0.34039929"
                        z3="8.30431789"
                        zFract="0.42059792"/>
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                        xFract="0.67538425"
                        y3="2.71407578"
                        yFract="0.34174318"
                        z3="8.35533955"
                        zFract="0.42318207"/>
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                        id="a6"
                        x3="-3.01795229"
                        xFract="0.00610638"
                        y3="5.3242387"
                        yFract="0.67040216"
                        z3="8.18142226"
                        zFract="0.41437349"/>
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                        x3="0.02859604"
                        xFract="0.340218"
                        y3="5.35439624"
                        yFract="0.67419945"
                        z3="8.34938513"
                        zFract="0.42288049"/>
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                        id="a8"
                        x3="3.0997646"
                        xFract="0.67524426"
                        y3="5.35643817"
                        yFract="0.67445656"
                        z3="8.34818785"
                        zFract="0.42281985"/>
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                        id="a9"
                        x3="1.49666062"
                        xFract="0.21570971"
                        y3="0.8339795"
                        yFract="0.10501063"
                        z3="5.67702919"
                        zFract="0.28753074"/>
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                        id="a10"
                        x3="4.5817621"
                        xFract="0.5521001"
                        y3="0.83355636"
                        yFract="0.10495735"
                        z3="5.7052879"
                        zFract="0.28896199"/>
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                        xFract="0.88215614"
                        y3="0.83955834"
                        yFract="0.10571309"
                        z3="5.68345687"
                        zFract="0.28785629"/>
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                        x3="-0.04155776"
                        xFract="0.21544605"
                        y3="3.49406399"
                        yFract="0.43995549"
                        z3="5.67865176"
                        zFract="0.28761292"/>
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                        id="a13"
                        x3="3.06130265"
                        xFract="0.55465003"
                        y3="3.50757174"
                        yFract="0.44165632"
                        z3="5.70401421"
                        zFract="0.28889748"/>
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                        id="a14"
                        x3="6.09452367"
                        xFract="0.88451357"
                        y3="3.49333755"
                        yFract="0.43986402"
                        z3="5.71966751"
                        zFract="0.28969029"/>
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                        x3="-1.5301994"
                        xFract="0.22061615"
                        y3="6.15458735"
                        yFract="0.77495561"
                        z3="5.71016942"
                        zFract="0.28920923"/>
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                        x3="1.50398727"
                        xFract="0.55009631"
                        y3="6.1325911"
                        yFract="0.77218595"
                        z3="5.71753476"
                        zFract="0.28958227"/>
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                        x3="4.56545146"
                        xFract="0.88559348"
                        y3="6.1589213"
                        yFract="0.77550132"
                        z3="5.72425485"
                        zFract="0.28992263"/>
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                        x3="3.0278242"
                        xFract="0.77145412"
                        y3="7.00921266"
                        yFract="0.88256586"
                        z3="3.24778721"
                        zFract="0.16449425"/>
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                        id="a19"
                        x3="-0.03511248"
                        xFract="0.43725409"
                        y3="7.00603632"
                        yFract="0.88216591"
                        z3="3.24766183"
                        zFract="0.1644879"/>
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                        id="a20"
                        x3="-3.08894588"
                        xFract="0.10422422"
                        y3="7.00567909"
                        yFract="0.88212093"
                        z3="3.25550852"
                        zFract="0.16488532"/>
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                        xFract="0.77124101"
                        y3="4.37198087"
                        yFract="0.5504985"
                        z3="3.26595472"
                        zFract="0.1654144"/>
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                        y3="4.36242022"
                        yFract="0.54929467"
                        z3="3.25113422"
                        zFract="0.16466377"/>
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                        id="a23"
                        x3="-1.56905527"
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                        y3="4.37336434"
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                        z3="3.2640348"
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                        xFract="0.7715181"
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                        yFract="0.21634323"
                        z3="3.24746163"
                        zFract="0.16447776"/>
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                        id="a25"
                        x3="3.02735504"
                        xFract="0.43818996"
                        y3="1.71655206"
                        yFract="0.21613986"
                        z3="3.25205982"
                        zFract="0.16471065"/>
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                        id="a26"
                        x3="-0.02977527"
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                        y3="1.71643587"
                        yFract="0.21612523"
                        z3="3.24793647"
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                        zFract="0.35608684"/>
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                  <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 a36" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" 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 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18AuO18Ti26">
                  <atomArray count="18 1 18 26" elementType="C Au O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1945.690349999999</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">451.0000</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Au 04Oct2007</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Au</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 196.966</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 18 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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-574.23461038</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-574.27494466</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-574.24805514</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3088</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1744711E-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>
                  <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="0.00293119"
                        z3="8.37870127"
                        zFract="0.42436531"/>
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                        x3="3.09507584"
                        xFract="0.33859244"
                        y3="0.01727771"
                        yFract="0.00217553"
                        z3="8.38155332"
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                        x3="-3.03120034"
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                        y3="5.35167576"
                        yFract="0.67385689"
                        z3="8.38070658"
                        zFract="0.42446687"/>
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                        x3="1.4998662"
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                        y3="0.83349575"
                        yFract="0.10494972"
                        z3="5.72145992"
                        zFract="0.28978108"/>
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                        id="a10"
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                        y3="0.83375187"
                        yFract="0.10498197"
                        z3="5.74866958"
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                        id="a11"
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                        yFract="0.10686263"
                        z3="5.74473452"
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                        x3="-0.05684863"
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                        z3="5.72665604"
                        zFract="0.29004425"/>
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
