<?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">2025-10-31T18:04:46.000</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="7.90763066"
                        yFract="0.99569027"
                        z3="8.30421838"
                        zFract="0.42059288"/>
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                        id="a2"
                        x3="-1.38998722"
                        xFract="0.34652681"
                        y3="7.91166186"
                        yFract="0.99619786"
                        z3="8.26659387"
                        zFract="0.41868727"/>
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                        id="a3"
                        x3="6.14632416"
                        xFract="0.67381211"
                        y3="0.05689436"
                        yFract="0.00716386"
                        z3="8.35877008"
                        zFract="0.42335582"/>
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                        y3="2.7061695"
                        yFract="0.34074766"
                        z3="8.36459577"
                        zFract="0.42365088"/>
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                        x3="4.62532342"
                        xFract="0.67466257"
                        y3="2.70485338"
                        yFract="0.34058194"
                        z3="8.36816017"
                        zFract="0.42383141"/>
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                        id="a6"
                        x3="-3.02334764"
                        xFract="0.00686804"
                        y3="5.34568172"
                        yFract="0.67310216"
                        z3="8.33101958"
                        zFract="0.42195031"/>
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                        id="a7"
                        x3="0.02135646"
                        xFract="0.33757867"
                        y3="5.32501319"
                        yFract="0.67049968"
                        z3="8.41064705"
                        zFract="0.42598329"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.0927093"
                        xFract="0.67057189"
                        y3="5.29444371"
                        yFract="0.66665052"
                        z3="8.40762068"
                        zFract="0.42583001"/>
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                        id="a9"
                        x3="1.50514743"
                        xFract="0.21661048"
                        y3="0.83358749"
                        yFract="0.10496127"
                        z3="5.74725907"
                        zFract="0.29108775"/>
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                        id="a10"
                        x3="4.57692885"
                        xFract="0.5531865"
                        y3="0.85918386"
                        yFract="0.10818424"
                        z3="5.74454031"
                        zFract="0.29095005"/>
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                        x3="7.61515255"
                        xFract="0.88458469"
                        y3="0.86066073"
                        yFract="0.1083702"
                        z3="5.74673249"
                        zFract="0.29106108"/>
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                        x3="-0.05506343"
                        xFract="0.216315"
                        y3="3.53125865"
                        yFract="0.44463886"
                        z3="5.74070818"
                        zFract="0.29075596"/>
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                        id="a13"
                        x3="3.03840679"
                        xFract="0.55206754"
                        y3="3.506209"
                        yFract="0.44148473"
                        z3="5.7477503"
                        zFract="0.29111263"/>
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                        id="a14"
                        x3="6.08881364"
                        xFract="0.88501173"
                        y3="3.51114026"
                        yFract="0.44210565"
                        z3="5.75575751"
                        zFract="0.29151818"/>
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                        x3="-1.55186812"
                        xFract="0.21821218"
                        y3="6.15393469"
                        yFract="0.77487343"
                        z3="5.74793313"
                        zFract="0.29112189"/>
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                        id="a16"
                        x3="1.50777536"
                        xFract="0.5504358"
                        y3="6.1314223"
                        yFract="0.77203878"
                        z3="5.76005619"
                        zFract="0.2917359"/>
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                        id="a17"
                        x3="4.56107632"
                        xFract="0.88458023"
                        y3="6.15040509"
                        yFract="0.774429"
                        z3="5.74923308"
                        zFract="0.29118773"/>
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                        id="a18"
                        x3="3.07927493"
                        xFract="0.78355889"
                        y3="7.11236612"
                        yFract="0.89555444"
                        z3="3.12816238"
                        zFract="0.15843548"/>
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                        id="a19"
                        x3="0.03740597"
                        xFract="0.44576057"
                        y3="7.01554518"
                        yFract="0.88336322"
                        z3="3.12924159"
                        zFract="0.15849014"/>
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                        id="a20"
                        x3="-3.05745926"
                        xFract="0.11209483"
                        y3="7.07615721"
                        yFract="0.89099519"
                        z3="3.16335087"
                        zFract="0.16021771"/>
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                        id="a21"
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                        xFract="0.77797496"
                        y3="4.45978383"
                        yFract="0.56155422"
                        z3="3.14935074"
                        zFract="0.15950863"/>
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                        xFract="0.44541239"
                        y3="4.37127452"
                        yFract="0.55040956"
                        z3="3.14009866"
                        zFract="0.15904003"/>
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                        id="a23"
                        x3="-1.5517191"
                        xFract="0.11180802"
                        y3="4.46358313"
                        yFract="0.56203261"
                        z3="3.13798309"
                        zFract="0.15893288"/>
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                        id="a24"
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                        xFract="0.78359723"
                        y3="1.81893627"
                        yFract="0.22903158"
                        z3="3.12372885"
                        zFract="0.15821093"/>
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                        id="a25"
                        x3="3.09388362"
                        xFract="0.44545514"
                        y3="1.71671923"
                        yFract="0.21616091"
                        z3="3.13331618"
                        zFract="0.15869651"/>
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                        xFract="0.11715315"
                        y3="1.81636946"
                        yFract="0.22870838"
                        z3="3.13651077"
                        zFract="0.15885831"/>
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                        yFract="0.89133838"
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                        zFract="0.35708815"/>
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                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <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 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a61" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a41" 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 a64" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18HO18PdTi26">
                  <atomArray count="18 1 18 1 26" elementType="C H O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1855.143799999999</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="5">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Pd 04Jan2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Pd H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 106.420 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 10.000 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">-582.43696257</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
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                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a61" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a41" 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 a64" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18HO18PdTi26">
                  <atomArray count="18 1 18 1 26" elementType="C H O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1855.143799999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
