<?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">2025-11-06T11:40:28.000</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="7.94105087"
                        yFract="0.99989838"
                        z3="8.26325988"
                        zFract="0.41851841"/>
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                        id="a2"
                        x3="3.09023699"
                        xFract="0.33884637"
                        y3="0.02969199"
                        yFract="0.00373867"
                        z3="8.34740263"
                        zFract="0.42278008"/>
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                        xFract="0.67263262"
                        y3="0.02723755"
                        yFract="0.00342962"
                        z3="8.26575396"
                        zFract="0.41864473"/>
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                        yFract="0.33962185"
                        z3="8.33769269"
                        zFract="0.42228829"/>
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                        xFract="0.67637812"
                        y3="2.68646448"
                        yFract="0.3382665"
                        z3="8.3051582"
                        zFract="0.42064048"/>
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                        id="a6"
                        x3="-3.05545061"
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                        yFract="0.67235312"
                        z3="8.26456141"
                        zFract="0.41858433"/>
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                        xFract="0.3403736"
                        y3="5.34947888"
                        yFract="0.67358028"
                        z3="8.35299514"
                        zFract="0.42306333"/>
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                        id="a8"
                        x3="3.0615768"
                        xFract="0.67588704"
                        y3="5.43279111"
                        yFract="0.68407055"
                        z3="8.12509419"
                        zFract="0.41152058"/>
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                        xFract="0.21564582"
                        y3="0.84903711"
                        yFract="0.10690661"
                        z3="5.76720059"
                        zFract="0.29209775"/>
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                        xFract="0.54997449"
                        y3="0.87274292"
                        yFract="0.10989153"
                        z3="5.80890916"
                        zFract="0.29421021"/>
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                        xFract="0.88311176"
                        y3="0.88325714"
                        yFract="0.11121543"
                        z3="5.74887868"
                        zFract="0.29116978"/>
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                        y3="3.50003905"
                        yFract="0.44070784"
                        z3="5.77161181"
                        zFract="0.29232117"/>
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                        xFract="0.5513004"
                        y3="3.51379991"
                        yFract="0.44244054"
                        z3="5.83763561"
                        zFract="0.29566515"/>
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                        id="a14"
                        x3="6.08650731"
                        xFract="0.88506465"
                        y3="3.5159755"
                        yFract="0.44271448"
                        z3="5.79797055"
                        zFract="0.29365619"/>
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                        xFract="0.22076781"
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                        yFract="0.77499774"
                        z3="5.84202452"
                        zFract="0.29588744"/>
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                        x3="1.47996945"
                        xFract="0.54854808"
                        y3="6.14959954"
                        yFract="0.77432757"
                        z3="5.77073794"
                        zFract="0.29227691"/>
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                        xFract="0.88866264"
                        y3="6.16760342"
                        yFract="0.77659453"
                        z3="5.76446307"
                        zFract="0.2919591"/>
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                        xFract="0.77620941"
                        y3="7.03009904"
                        yFract="0.88519577"
                        z3="3.18255534"
                        zFract="0.16119038"/>
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                        x3="-0.01756608"
                        xFract="0.4417833"
                        y3="7.04758574"
                        yFract="0.88739761"
                        z3="3.22110861"
                        zFract="0.16314303"/>
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                        id="a20"
                        x3="-3.03730908"
                        xFract="0.11273896"
                        y3="7.05148725"
                        yFract="0.88788887"
                        z3="3.22021144"
                        zFract="0.16309759"/>
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                        xFract="0.77526935"
                        y3="4.40076201"
                        yFract="0.55412248"
                        z3="3.22625728"
                        zFract="0.1634038"/>
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                        y3="4.40051565"
                        yFract="0.55409146"
                        z3="3.22666618"
                        zFract="0.16342451"/>
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                        x3="-1.54695307"
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                        y3="4.4010827"
                        yFract="0.55416286"
                        z3="3.22170883"
                        zFract="0.16317343"/>
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                        xFract="0.77682456"
                        y3="1.78251364"
                        yFract="0.22444542"
                        z3="3.17918661"
                        zFract="0.16101976"/>
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                        x3="3.07486384"
                        xFract="0.44605099"
                        y3="1.75912677"
                        yFract="0.22150066"
                        z3="3.22044383"
                        zFract="0.16310936"/>
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                        xFract="0.11098551"
                        y3="1.75986004"
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                        z3="3.16126017"
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                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" 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="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" 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="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a40" 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 a60" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a40" 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="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">-579.35474840</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-579.36198732</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-579.35716137</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1983</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4838234E-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>
               </crystal>
               <atomArray>
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                        x3="-4.58188331"
                        xFract="0.0003261"
                        y3="7.94123412"
                        yFract="0.99992144"
                        z3="8.26336703"
                        zFract="0.41852385"/>
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                        id="a2"
                        x3="3.09048086"
                        xFract="0.33887498"
                        y3="0.0297242"
                        yFract="0.00374273"
                        z3="8.34795731"
                        zFract="0.42280818"/>
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                        id="a3"
                        x3="6.15284576"
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                        y3="0.02756228"
                        yFract="0.00347051"
                        z3="8.26600988"
                        zFract="0.4186577"/>
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                        id="a4"
                        x3="-1.52330556"
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                        y3="2.69743705"
                        yFract="0.33964811"
                        z3="8.33819521"
                        zFract="0.42231375"/>
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                        id="a5"
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                        y3="2.68676427"
                        yFract="0.33830424"
                        z3="8.30555677"
                        zFract="0.42066068"/>
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                        id="a6"
                        x3="-3.05521105"
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                        yFract="0.67237618"
                        z3="8.2648608"
                        zFract="0.4185995"/>
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                        id="a7"
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                        y3="5.34988681"
                        yFract="0.67363164"
                        z3="8.35337569"
                        zFract="0.42308261"/>
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                        id="a8"
                        x3="3.06176494"
                        xFract="0.67592142"
                        y3="5.43301167"
                        yFract="0.68409831"
                        z3="8.12536784"
                        zFract="0.41153445"/>
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                        id="a9"
                        x3="1.48981706"
                        xFract="0.21587485"
                        y3="0.848456"
                        yFract="0.10683344"
                        z3="5.76811755"
                        zFract="0.2921442"/>
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                        id="a10"
                        x3="4.53995303"
                        xFract="0.550025"
                        y3="0.87301177"
                        yFract="0.10992538"
                        z3="5.8094269"
                        zFract="0.29423644"/>
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                        id="a11"
                        x3="7.58902055"
                        xFract="0.8831735"
                        y3="0.88350833"
                        yFract="0.11124706"
                        z3="5.74927037"
                        zFract="0.29118962"/>
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                        id="a12"
                        x3="-0.04901325"
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         </module>
      </module>
   </module>
</module>
