<?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">
            <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="0.00654949"
                        yFract="0.00082468"
                        z3="8.30470547"
                        zFract="0.42061755"/>
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                        id="a2"
                        x3="-1.48291542"
                        xFract="0.33676011"
                        y3="7.91748674"
                        yFract="0.9969313"
                        z3="8.34385955"
                        zFract="0.42260063"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.15977994"
                        xFract="0.67638922"
                        y3="0.07452234"
                        yFract="0.00938349"
                        z3="8.20434395"
                        zFract="0.41553443"/>
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                        y3="2.66266615"
                        yFract="0.33526993"
                        z3="8.34071136"
                        zFract="0.42244118"/>
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                        xFract="0.67117596"
                        y3="2.67086151"
                        yFract="0.33630185"
                        z3="8.34870435"
                        zFract="0.42284601"/>
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                        id="a6"
                        x3="-3.04804362"
                        xFract="0.00111475"
                        y3="5.29707278"
                        yFract="0.66698156"
                        z3="8.25729934"
                        zFract="0.41821652"/>
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                        x3="-0.00913645"
                        xFract="0.33203017"
                        y3="5.28969766"
                        yFract="0.66605292"
                        z3="8.25875784"
                        zFract="0.41829039"/>
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                        id="a8"
                        x3="3.19254424"
                        xFract="0.68186784"
                        y3="5.30094619"
                        yFract="0.66746928"
                        z3="8.21991137"
                        zFract="0.41632289"/>
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                        id="a9"
                        x3="1.49783916"
                        xFract="0.21721115"
                        y3="0.85578665"
                        yFract="0.10775648"
                        z3="5.80038762"
                        zFract="0.29377861"/>
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                        xFract="0.54904611"
                        y3="0.87042477"
                        yFract="0.10959964"
                        z3="5.80561269"
                        zFract="0.29404325"/>
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                        xFract="0.88490658"
                        y3="0.86654112"
                        yFract="0.10911063"
                        z3="5.78965493"
                        zFract="0.29323502"/>
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                        xFract="0.21495783"
                        y3="3.50627087"
                        yFract="0.44149252"
                        z3="5.76727305"
                        zFract="0.29210142"/>
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                        id="a13"
                        x3="3.02342917"
                        xFract="0.5504077"
                        y3="3.50578657"
                        yFract="0.44143154"
                        z3="5.79503658"
                        zFract="0.29350759"/>
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                        id="a14"
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                        xFract="0.88423318"
                        y3="3.50818859"
                        yFract="0.44173399"
                        z3="5.80151974"
                        zFract="0.29383595"/>
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                        x3="-1.5613231"
                        xFract="0.21764389"
                        y3="6.16128464"
                        yFract="0.7757989"
                        z3="5.79399172"
                        zFract="0.29345467"/>
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                        xFract="0.55029446"
                        y3="6.14175346"
                        yFract="0.77333963"
                        z3="5.82496623"
                        zFract="0.29502347"/>
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                        id="a17"
                        x3="4.57244692"
                        xFract="0.88735222"
                        y3="6.17474013"
                        yFract="0.77749315"
                        z3="5.77052411"
                        zFract="0.29226608"/>
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                        x3="3.03403"
                        xFract="0.77477064"
                        y3="7.05114258"
                        yFract="0.88784547"
                        z3="3.21653904"
                        zFract="0.16291159"/>
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                        id="a19"
                        x3="-0.03803869"
                        xFract="0.44194106"
                        y3="7.08555115"
                        yFract="0.89217803"
                        z3="3.21855195"
                        zFract="0.16301354"/>
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                        id="a20"
                        x3="-3.08000495"
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                        y3="7.07544323"
                        yFract="0.89090529"
                        z3="3.18995818"
                        zFract="0.16156532"/>
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                        xFract="0.77533753"
                        y3="4.43704137"
                        yFract="0.5586906"
                        z3="3.22755742"
                        zFract="0.16346965"/>
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                        y3="4.44241221"
                        yFract="0.55936687"
                        z3="3.22415394"
                        zFract="0.16329727"/>
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                        id="a23"
                        x3="-1.5644002"
                        xFract="0.10857235"
                        y3="4.43415299"
                        yFract="0.55832691"
                        z3="3.2138187"
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                        id="a24"
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                        xFract="0.77897013"
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                        yFract="0.22464494"
                        z3="3.2174836"
                        zFract="0.16295943"/>
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                        id="a25"
                        x3="3.05604673"
                        xFract="0.44575432"
                        y3="1.78700674"
                        yFract="0.22501117"
                        z3="3.22048746"
                        zFract="0.16311157"/>
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                        id="a26"
                        x3="-0.02203938"
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                        y3="1.75550703"
                        yFract="0.22104488"
                        z3="3.22417487"
                        zFract="0.16329833"/>
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                        zFract="0.35687722"/>
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                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" 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 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a44" 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 a61" order="S"/>
                  <bond atomRefs2="a24 a41" 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"/>
                  <bond atomRefs2="a50 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">-579.86415953</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-579.88259835</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-579.87030581</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0477</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5432681E-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>
                  <atom elementType="Ti"
                        id="a1"
                        x3="0.04661464"
                        xFract="0.00553755"
                        y3="0.00721789"
                        yFract="0.00090884"
                        z3="8.30576384"
                        zFract="0.42067116"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.48188977"
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                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 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>
         </module>
      </module>
   </module>
</module>
