<?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">2025-11-11T00:21:48.000</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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                        yFract="0.0073135"
                        z3="8.37319609"
                        zFract="0.42408647"/>
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                        id="a2"
                        x3="3.07075327"
                        xFract="0.3380843"
                        y3="0.05133426"
                        yFract="0.00646376"
                        z3="8.38751232"
                        zFract="0.42481156"/>
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                        xFract="0.6739494"
                        y3="0.05915143"
                        yFract="0.00744806"
                        z3="8.35770667"
                        zFract="0.42330196"/>
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                        z3="8.36692833"
                        zFract="0.42376902"/>
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                        xFract="0.67662004"
                        y3="2.72535012"
                        yFract="0.34316279"
                        z3="8.39894908"
                        zFract="0.42539081"/>
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                        x3="-3.02524373"
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                        y3="5.35222533"
                        yFract="0.6739261"
                        z3="8.34169224"
                        zFract="0.42249086"/>
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                        xFract="0.33934097"
                        y3="5.34787558"
                        yFract="0.6733784"
                        z3="8.3908783"
                        zFract="0.42498204"/>
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                        id="a8"
                        x3="3.10025678"
                        xFract="0.6727842"
                        y3="5.3165108"
                        yFract="0.6694291"
                        z3="8.4015399"
                        zFract="0.42552203"/>
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                        id="a9"
                        x3="1.50162193"
                        xFract="0.21612045"
                        y3="0.83191033"
                        yFract="0.10475009"
                        z3="5.7278232"
                        zFract="0.29010336"/>
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                        x3="4.56737386"
                        xFract="0.55044975"
                        y3="0.83226382"
                        yFract="0.1047946"
                        z3="5.7467317"
                        zFract="0.29106104"/>
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                        y3="0.83165921"
                        yFract="0.10471847"
                        z3="5.74390159"
                        zFract="0.2909177"/>
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                        y3="3.49859601"
                        yFract="0.44052614"
                        z3="5.72890636"
                        zFract="0.29015822"/>
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                        xFract="0.55185381"
                        y3="3.50295983"
                        yFract="0.44107561"
                        z3="5.74298487"
                        zFract="0.29087127"/>
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                        y3="3.48446634"
                        yFract="0.438747"
                        z3="5.7560363"
                        zFract="0.2915323"/>
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                        z3="5.75915389"
                        zFract="0.2916902"/>
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                        xFract="0.54983774"
                        y3="6.13243846"
                        yFract="0.77216673"
                        z3="5.75455273"
                        zFract="0.29145716"/>
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                        xFract="0.88483339"
                        y3="6.15675476"
                        yFract="0.77522852"
                        z3="5.7578802"
                        zFract="0.29162569"/>
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                        xFract="0.77188748"
                        y3="7.02218458"
                        yFract="0.88419922"
                        z3="3.12608511"
                        zFract="0.15833027"/>
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                        y3="7.01708352"
                        yFract="0.88355692"
                        z3="3.1266796"
                        zFract="0.15836038"/>
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                        id="a20"
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                        y3="7.01582903"
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                        z3="3.13617571"
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                        xFract="0.77962939"
                        y3="4.4039968"
                        yFract="0.55452979"
                        z3="3.15944253"
                        zFract="0.16001976"/>
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                        xFract="0.44516823"
                        y3="4.36529144"
                        yFract="0.5496562"
                        z3="3.12453362"
                        zFract="0.15825169"/>
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                        id="a23"
                        x3="-1.51326985"
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                        y3="4.39731556"
                        yFract="0.55368852"
                        z3="3.15420936"
                        zFract="0.15975471"/>
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                        id="a24"
                        x3="6.14136972"
                        xFract="0.78186862"
                        y3="1.78181459"
                        yFract="0.2243574"
                        z3="3.1108563"
                        zFract="0.15755896"/>
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                        id="a25"
                        x3="3.09211226"
                        xFract="0.44566076"
                        y3="1.72305334"
                        yFract="0.21695847"
                        z3="3.12670468"
                        zFract="0.15836165"/>
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                        id="a26"
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                        xFract="0.11239182"
                        y3="1.72304246"
                        yFract="0.2169571"
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                        zFract="0.15828229"/>
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                        zFract="0.3568965"/>
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                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <formula concise="C18O14PdTi26">
                  <atomArray count="18 14 1 26" elementType="C O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1791.1461999999992</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">426.0000</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 Pd 04Jan2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 14 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">-543.96399270</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-543.93927692</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-543.95575411</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2245</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1319909E-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="-0.05065934"
                        xFract="-0.00457604"
                        y3="0.01505998"
                        yFract="0.00189628"
                        z3="8.30438347"
                        zFract="0.42060125"/>
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                        id="a2"
                        x3="3.07036683"
                        xFract="0.32862525"
                        y3="-0.09824102"
                        yFract="-0.01237003"
                        z3="8.19378887"
                        zFract="0.41499984"/>
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                        id="a3"
                        x3="6.26012267"
                        xFract="0.68149122"
                        y3="-0.01823717"
                        yFract="-0.00229634"
                        z3="8.33332292"
                        zFract="0.42206698"/>
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                        id="a4"
                        x3="-1.59275224"
                        xFract="-0.00816412"
                        y3="2.62905117"
                        yFract="0.33103729"
                        z3="8.23540882"
                        zFract="0.41710782"/>
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                        id="a5"
                        x3="4.68842645"
                        xFract="0.68365932"
                        y3="2.73845785"
                        yFract="0.34481325"
                        z3="8.21919797"
                        zFract="0.41628677"/>
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                        id="a6"
                        x3="-3.01550419"
                        xFract="0.00586448"
                        y3="5.31615597"
                        yFract="0.66938441"
                        z3="8.36077903"
                        zFract="0.42345758"/>
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                        x3="0.05094988"
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                        y3="5.43159112"
                        yFract="0.68391945"
                        z3="8.26394302"
                        zFract="0.41855302"/>
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                        id="a8"
                        x3="3.05972841"
                        xFract="0.6756165"
                        y3="5.43169569"
                        yFract="0.68393261"
                        z3="8.31796746"
                        zFract="0.42128925"/>
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                        id="a9"
                        x3="1.50080164"
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                        y3="0.83704807"
                        yFract="0.10539701"
                        z3="5.76618539"
                        zFract="0.29204634"/>
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                        id="a10"
                        x3="4.53215296"
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                        y3="0.87878746"
                        yFract="0.11065263"
                        z3="5.75506741"
                        zFract="0.29148323"/>
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                        id="a11"
                        x3="7.61461627"
                        xFract="0.88481626"
                        y3="0.8652684"
                        yFract="0.10895037"
                        z3="5.74703141"
                        zFract="0.29107623"/>
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                        id="a12"
                        x3="-0.0287647"
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                        y3="3.51031232"
                        yFract="0.4420014"
                        z3="5.80292537"
                        zFract="0.29390715"/>
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                        id="a13"
                        x3="3.0301693"
                        xFract="0.55162292"
                        y3="3.51341472"
                        yFract="0.44239204"
                        z3="5.79655499"
                        zFract="0.2935845"/>
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                        id="a14"
                        x3="6.08520907"
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                        y3="3.51806464"
                        yFract="0.44297753"
                        z3="5.73029728"
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                        yFract="0.7714158"
                        z3="5.73772996"
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                        y3="6.12714289"
                        yFract="0.77149993"
                        z3="5.74445067"
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                        yFract="0.77449079"
                        z3="5.74874125"
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                        x3="3.04161465"
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                        zFract="0.1600503"/>
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                        x3="-0.00845838"
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                        id="a20"
                        x3="-3.05253818"
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                        z3="3.16106311"
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                        yFract="0.55770571"
                        z3="3.18803839"
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                        id="a22"
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                        yFract="0.55170491"
                        z3="3.18818967"
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                        id="a23"
                        x3="-1.52463892"
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                        y3="4.37998385"
                        yFract="0.55150619"
                        z3="3.17953697"
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                        id="a24"
                        x3="6.10611315"
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                        y3="1.78630126"
                        yFract="0.22492234"
                        z3="3.15443378"
                        zFract="0.15976608"/>
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                        id="a25"
                        x3="3.05367527"
                        xFract="0.44403005"
                        y3="1.7637266"
                        yFract="0.22207985"
                        z3="3.16459534"
                        zFract="0.16028074"/>
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                        id="a26"
                        x3="-0.00177097"
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                        y3="1.72338265"
                        yFract="0.21699993"
                        z3="3.22036235"
                        zFract="0.16310524"/>
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                        id="a27"
                        x3="3.05813477"
                        xFract="0.77914273"
                        y3="7.07883718"
                        yFract="0.89133263"
                        z3="7.05665346"
                        zFract="0.3574061"/>
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                        id="a28"
                        x3="0.0158831"
                        xFract="0.44559577"
                        y3="7.05020634"
                        yFract="0.88772757"
                        z3="7.05606992"
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                        z3="7.05625196"
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            </molecule>
         </module>
      </module>
   </module>
</module>
