<?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">2025-11-09T10:36:47.000</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>
               <atomArray>
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                        y3="0.00185641"
                        yFract="0.00023375"
                        z3="8.26331971"
                        zFract="0.41852144"/>
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                        id="a2"
                        x3="3.09284369"
                        xFract="0.338771"
                        y3="0.02397988"
                        yFract="0.00301943"
                        z3="8.34704368"
                        zFract="0.4227619"/>
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                        id="a3"
                        x3="6.16071657"
                        xFract="0.67351421"
                        y3="0.02723422"
                        yFract="0.0034292"
                        z3="8.26558396"
                        zFract="0.41863612"/>
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                        y3="2.69573914"
                        yFract="0.33943432"
                        z3="8.29653399"
                        zFract="0.42020368"/>
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                        id="a5"
                        x3="4.70784709"
                        xFract="0.68021692"
                        y3="2.65014192"
                        yFract="0.33369294"
                        z3="8.28551936"
                        zFract="0.41964581"/>
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                        id="a6"
                        x3="-3.05588666"
                        xFract="0.00295608"
                        y3="5.33990449"
                        yFract="0.67237472"
                        z3="8.25826838"
                        zFract="0.4182656"/>
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                        x3="0.03176861"
                        xFract="0.34062297"
                        y3="5.35533362"
                        yFract="0.67431748"
                        z3="8.34837561"
                        zFract="0.42282936"/>
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                        id="a8"
                        x3="3.08461104"
                        xFract="0.67809459"
                        y3="5.42795873"
                        yFract="0.68346208"
                        z3="8.15965264"
                        zFract="0.4132709"/>
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                        id="a9"
                        x3="1.50284307"
                        xFract="0.21868092"
                        y3="0.87046503"
                        yFract="0.10960471"
                        z3="5.75721087"
                        zFract="0.29159179"/>
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                        id="a10"
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                        xFract="0.54944356"
                        y3="0.88062736"
                        yFract="0.1108843"
                        z3="5.81281118"
                        zFract="0.29440784"/>
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                        id="a11"
                        x3="7.58744178"
                        xFract="0.88311483"
                        y3="0.88531035"
                        yFract="0.11147396"
                        z3="5.75526727"
                        zFract="0.29149335"/>
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                        id="a12"
                        x3="-0.05291997"
                        xFract="0.21652419"
                        y3="3.53086879"
                        yFract="0.44458977"
                        z3="5.76397914"
                        zFract="0.29193459"/>
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                        id="a13"
                        x3="3.05336886"
                        xFract="0.55571755"
                        y3="3.53826964"
                        yFract="0.44552165"
                        z3="5.82789526"
                        zFract="0.29517182"/>
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                        id="a14"
                        x3="6.08912291"
                        xFract="0.88699532"
                        y3="3.54211136"
                        yFract="0.44600538"
                        z3="5.78144693"
                        zFract="0.2928193"/>
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                        x3="-1.53432295"
                        xFract="0.22172004"
                        y3="6.17926342"
                        yFract="0.7780627"
                        z3="5.83243265"
                        zFract="0.29540163"/>
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                        id="a16"
                        x3="1.49173443"
                        xFract="0.55032705"
                        y3="6.15747866"
                        yFract="0.77531967"
                        z3="5.79649448"
                        zFract="0.29358143"/>
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                        id="a17"
                        x3="4.5767061"
                        xFract="0.88823138"
                        y3="6.18132735"
                        yFract="0.77832258"
                        z3="5.76675121"
                        zFract="0.29207499"/>
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                        id="a18"
                        x3="3.02614518"
                        xFract="0.77532132"
                        y3="7.07354632"
                        yFract="0.89066644"
                        z3="3.18268881"
                        zFract="0.16119714"/>
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                        id="a19"
                        x3="-0.04944253"
                        xFract="0.44101849"
                        y3="7.09064935"
                        yFract="0.89281997"
                        z3="3.22224646"
                        zFract="0.16320066"/>
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                        id="a20"
                        x3="-3.0716672"
                        xFract="0.10888863"
                        y3="7.04983971"
                        yFract="0.88768142"
                        z3="3.22029042"
                        zFract="0.16310159"/>
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                        id="a21"
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                        xFract="0.77450205"
                        y3="4.43611582"
                        yFract="0.55857406"
                        z3="3.22861314"
                        zFract="0.16352312"/>
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                        xFract="0.44117141"
                        y3="4.44145124"
                        yFract="0.55924587"
                        z3="3.22501676"
                        zFract="0.16334097"/>
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                        id="a23"
                        x3="-1.54855873"
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                        y3="4.40169136"
                        yFract="0.5542395"
                        z3="3.21996918"
                        zFract="0.16308532"/>
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                        id="a24"
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                        xFract="0.7739332"
                        y3="1.79551589"
                        yFract="0.2260826"
                        z3="3.22122115"
                        zFract="0.16314873"/>
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                        id="a25"
                        x3="3.02380387"
                        xFract="0.44334192"
                        y3="1.80453514"
                        yFract="0.22721826"
                        z3="3.19235176"
                        zFract="0.16168655"/>
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                        id="a26"
                        x3="-0.00875161"
                        xFract="0.10820605"
                        y3="1.73387238"
                        yFract="0.21832075"
                        z3="3.18786156"
                        zFract="0.16145913"/>
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                        z3="7.0344118"
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                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" 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 a64" order="S"/>
               </bondArray>
               <formula concise="C18HO18PtTi26">
                  <atomArray count="18 1 18 1 26" elementType="C H O Pt Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1943.8017999999988</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">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 Pt 04Feb2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Pt H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 195.080 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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-580.63631267</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-580.64516576</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-580.63926370</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1157</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
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                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" 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 a64" order="S"/>
               </bondArray>
               <formula concise="C18HO18PtTi26">
                  <atomArray count="18 1 18 1 26" elementType="C H O Pt Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1943.8017999999988</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
