<?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">2025-11-09T10:37:01.000</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>
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                        y3="7.93913918"
                        yFract="0.99965767"
                        z3="8.26124954"
                        zFract="0.41841659"/>
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                        id="a2"
                        x3="3.09579062"
                        xFract="0.33885909"
                        y3="0.02027485"
                        yFract="0.00255291"
                        z3="8.34319536"
                        zFract="0.42256699"/>
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                        id="a3"
                        x3="6.15411773"
                        xFract="0.67216338"
                        y3="0.01720754"
                        yFract="0.00216669"
                        z3="8.2646163"
                        zFract="0.41858711"/>
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                        yFract="0.33429917"
                        z3="8.2603421"
                        zFract="0.41837063"/>
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                        xFract="0.68150308"
                        y3="2.64700123"
                        yFract="0.33329748"
                        z3="8.28633558"
                        zFract="0.41968715"/>
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                        id="a6"
                        x3="-3.05778192"
                        xFract="0.00296827"
                        y3="5.3433808"
                        yFract="0.67281244"
                        z3="8.26271534"
                        zFract="0.41849083"/>
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                        x3="0.02841313"
                        xFract="0.3398848"
                        y3="5.34942059"
                        yFract="0.67357294"
                        z3="8.35050343"
                        zFract="0.42293713"/>
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                        id="a8"
                        x3="3.06217412"
                        xFract="0.67249617"
                        y3="5.37789691"
                        yFract="0.67715854"
                        z3="8.16469034"
                        zFract="0.41352605"/>
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                        id="a9"
                        x3="1.46778089"
                        xFract="0.2153542"
                        y3="0.87835384"
                        yFract="0.11059803"
                        z3="5.76363263"
                        zFract="0.29191704"/>
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                        xFract="0.54866465"
                        y3="0.87160159"
                        yFract="0.10974782"
                        z3="5.80640403"
                        zFract="0.29408333"/>
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                        id="a11"
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                        xFract="0.88102709"
                        y3="0.85380151"
                        yFract="0.10750652"
                        z3="5.74247547"
                        zFract="0.29084547"/>
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                        x3="-0.06079108"
                        xFract="0.21395924"
                        y3="3.503761"
                        yFract="0.44117649"
                        z3="5.76252065"
                        zFract="0.29186072"/>
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                        id="a13"
                        x3="3.05625408"
                        xFract="0.55567323"
                        y3="3.53256834"
                        yFract="0.44480377"
                        z3="5.82812785"
                        zFract="0.2951836"/>
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                        id="a14"
                        x3="6.08643674"
                        xFract="0.88655294"
                        y3="3.5397373"
                        yFract="0.44570645"
                        z3="5.78289417"
                        zFract="0.2928926"/>
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                        x3="-1.56401807"
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                        y3="6.15912374"
                        yFract="0.77552681"
                        z3="5.84141699"
                        zFract="0.29585667"/>
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                        id="a16"
                        x3="1.47086937"
                        xFract="0.54801379"
                        y3="6.15687484"
                        yFract="0.77524364"
                        z3="5.76878663"
                        zFract="0.29217808"/>
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                        id="a17"
                        x3="4.56106252"
                        xFract="0.88672805"
                        y3="6.18454435"
                        yFract="0.77872765"
                        z3="5.77725072"
                        zFract="0.29260677"/>
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                        id="a18"
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                        xFract="0.77228089"
                        y3="7.06673769"
                        yFract="0.88980913"
                        z3="3.1496546"
                        zFract="0.15952402"/>
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                        id="a19"
                        x3="-0.08993899"
                        xFract="0.43778084"
                        y3="7.10936537"
                        yFract="0.8951766"
                        z3="3.22183441"
                        zFract="0.16317979"/>
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                        id="a20"
                        x3="-3.10545827"
                        xFract="0.10781152"
                        y3="7.09125905"
                        yFract="0.89289674"
                        z3="3.22525882"
                        zFract="0.16335323"/>
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                        xFract="0.77428459"
                        y3="4.43593808"
                        yFract="0.55855168"
                        z3="3.22706698"
                        zFract="0.16344481"/>
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                        xFract="0.44108785"
                        y3="4.44017006"
                        yFract="0.55908455"
                        z3="3.22671929"
                        zFract="0.1634272"/>
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                        x3="-1.56621967"
                        xFract="0.10843386"
                        y3="4.43510466"
                        yFract="0.55844674"
                        z3="3.21697302"
                        zFract="0.16293357"/>
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                        y3="1.80177844"
                        yFract="0.22687115"
                        z3="3.21654378"
                        zFract="0.16291183"/>
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                        id="a25"
                        x3="3.01620343"
                        xFract="0.44173034"
                        y3="1.7921016"
                        yFract="0.22565269"
                        z3="3.21790711"
                        zFract="0.16298088"/>
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                        x3="-0.04001474"
                        xFract="0.10912662"
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                        yFract="0.22698011"
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                        zFract="0.3568162"/>
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                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" 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 a56" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" 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 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 a64" order="S"/>
               </bondArray>
               <formula concise="C18HAuO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H 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">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">452.0000</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 Au 04Oct2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Au H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 196.966 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 11.000 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">-575.84019236</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-575.86373860</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-575.84804110</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1363</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2480421E-03</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>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="4.58308769"
                        xFract="0.99959545"
                        y3="7.93914979"
                        yFract="0.999659"
                        z3="8.26126158"
                        zFract="0.41841721"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.09577603"
                        xFract="0.33885825"
                        y3="0.02028703"
                        yFract="0.00255444"
                        z3="8.34319719"
                        zFract="0.42256709"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.15410772"
                        xFract="0.67216294"
                        y3="0.01721835"
                        yFract="0.00216805"
                        z3="8.26462148"
                        zFract="0.41858738"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="-1.52595511"
                        xFract="0.00075112"
                        y3="2.65496224"
                        yFract="0.33429989"
                        z3="8.26036183"
                        zFract="0.41837164"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.72150294"
                        xFract="0.68151091"
                        y3="2.64704311"
                        yFract="0.33330275"
                        z3="8.28636285"
                        zFract="0.41968854"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="-3.05778796"
                        xFract="0.00296607"
                        y3="5.34335617"
                        yFract="0.67280933"
                        z3="8.26274366"
                        zFract="0.41849227"/>
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                        id="a7"
                        x3="0.02839901"
                        xFract="0.33988288"
                        y3="5.34941461"
                        yFract="0.67357218"
                        z3="8.35050537"
                        zFract="0.42293724"/>
                  <atom elementType="Ti"
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         </module>
      </module>
   </module>
</module>
