<?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">2025-11-03T12:32:22.000</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="7.90181031"
                        yFract="0.9949574"
                        z3="8.29383063"
                        zFract="0.42006676"/>
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                        id="a2"
                        x3="-1.39184337"
                        xFract="0.3475523"
                        y3="7.9311654"
                        yFract="0.99865365"
                        z3="8.29728347"
                        zFract="0.42024164"/>
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                        id="a3"
                        x3="6.14728371"
                        xFract="0.67342449"
                        y3="0.04907552"
                        yFract="0.00617935"
                        z3="8.38514856"
                        zFract="0.42469184"/>
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                        y3="2.62081732"
                        yFract="0.33000053"
                        z3="8.33860822"
                        zFract="0.42233466"/>
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                        x3="4.71997755"
                        xFract="0.68041644"
                        y3="2.63230045"
                        yFract="0.33144643"
                        z3="8.29056851"
                        zFract="0.41990154"/>
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                        id="a6"
                        x3="-3.01463418"
                        xFract="0.00584268"
                        y3="5.31430304"
                        yFract="0.66915111"
                        z3="8.36571289"
                        zFract="0.42370746"/>
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                        id="a7"
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                        xFract="0.34587438"
                        y3="5.39367564"
                        yFract="0.67914532"
                        z3="8.34650526"
                        zFract="0.42273463"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.08366006"
                        xFract="0.67771505"
                        y3="5.42357737"
                        yFract="0.6829104"
                        z3="8.30106446"
                        zFract="0.42043314"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.49106242"
                        xFract="0.21735205"
                        y3="0.86976234"
                        yFract="0.10951623"
                        z3="5.85066236"
                        zFract="0.29632493"/>
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                        id="a10"
                        x3="4.53731357"
                        xFract="0.55202989"
                        y3="0.90942827"
                        yFract="0.11451077"
                        z3="5.77690144"
                        zFract="0.29258908"/>
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                        id="a11"
                        x3="7.62056812"
                        xFract="0.88744206"
                        y3="0.89666634"
                        yFract="0.11290385"
                        z3="5.78039634"
                        zFract="0.29276609"/>
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                        x3="-0.02942592"
                        xFract="0.219718"
                        y3="3.54090547"
                        yFract="0.44585354"
                        z3="5.84447298"
                        zFract="0.29601145"/>
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                        id="a13"
                        x3="3.00693122"
                        xFract="0.55104069"
                        y3="3.54441609"
                        yFract="0.44629558"
                        z3="5.88928256"
                        zFract="0.29828097"/>
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                        id="a14"
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                        xFract="0.88675822"
                        y3="3.54086171"
                        yFract="0.44584803"
                        z3="5.77966641"
                        zFract="0.29272912"/>
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                        x3="-1.58266562"
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                        y3="6.17332497"
                        yFract="0.77731496"
                        z3="5.77344189"
                        zFract="0.29241386"/>
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                        id="a16"
                        x3="1.48661465"
                        xFract="0.55249084"
                        y3="6.20071541"
                        yFract="0.78076383"
                        z3="5.7860623"
                        zFract="0.29305306"/>
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                        id="a17"
                        x3="4.55257034"
                        xFract="0.88439567"
                        y3="6.16220637"
                        yFract="0.77591496"
                        z3="5.79598923"
                        zFract="0.29355584"/>
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                        id="a18"
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                        xFract="0.77657022"
                        y3="7.10514665"
                        yFract="0.8946454"
                        z3="3.1797426"
                        zFract="0.16104792"/>
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                        id="a19"
                        x3="-0.04710507"
                        xFract="0.44250885"
                        y3="7.1102732"
                        yFract="0.89529091"
                        z3="3.18956824"
                        zFract="0.16154557"/>
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                        id="a20"
                        x3="-3.10679761"
                        xFract="0.10783263"
                        y3="7.09391417"
                        yFract="0.89323106"
                        z3="3.22018874"
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                        xFract="0.77433047"
                        y3="4.43200488"
                        yFract="0.55805643"
                        z3="3.22651889"
                        zFract="0.16341705"/>
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                        xFract="0.44322054"
                        y3="4.46225192"
                        yFract="0.56186499"
                        z3="3.26421684"
                        zFract="0.16532638"/>
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                        id="a23"
                        x3="-1.50819432"
                        xFract="0.11475273"
                        y3="4.43496894"
                        yFract="0.55842965"
                        z3="3.18382133"
                        zFract="0.1612545"/>
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                        id="a24"
                        x3="6.07264633"
                        xFract="0.77644517"
                        y3="1.81470246"
                        yFract="0.22849848"
                        z3="3.18810204"
                        zFract="0.16147131"/>
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                        id="a25"
                        x3="3.0116669"
                        xFract="0.44142826"
                        y3="1.79516097"
                        yFract="0.22603791"
                        z3="3.22172996"
                        zFract="0.1631745"/>
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                        id="a26"
                        x3="-0.03455221"
                        xFract="0.1083037"
                        y3="1.78011138"
                        yFract="0.22414294"
                        z3="3.26307011"
                        zFract="0.1652683"/>
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                        yFract="0.89136999"
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                        zFract="0.35752465"/>
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                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
               </bondArray>
               <formula concise="C18HO15PdTi26">
                  <atomArray count="18 1 15 1 26" elementType="C H O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1807.1455999999991</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">433.0000</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 15 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">-557.02356538</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-557.02676070</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-557.02463049</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3251</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5147149E-05</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="4.55080668"
                        xFract="0.99372308"
                        y3="7.90178698"
                        yFract="0.99495445"
                        z3="8.29377235"
                        zFract="0.42006382"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.39181727"
                        xFract="0.34755259"
                        y3="7.93112484"
                        yFract="0.99864853"
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         </module>
      </module>
   </module>
</module>
