<?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">2025-10-31T18:04:20.000</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="7.92640322"
                        yFract="0.99805402"
                        z3="8.33201725"
                        zFract="0.42200084"/>
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                        id="a2"
                        x3="-1.40366763"
                        xFract="0.34666931"
                        y3="7.93762046"
                        yFract="0.99946644"
                        z3="8.34112895"
                        zFract="0.42246233"/>
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                        id="a3"
                        x3="6.15045321"
                        xFract="0.67272728"
                        y3="0.0325115"
                        yFract="0.00409369"
                        z3="8.38754115"
                        zFract="0.42481302"/>
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                        x3="-1.52586801"
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                        y3="2.64476091"
                        yFract="0.33301539"
                        z3="8.30671759"
                        zFract="0.42071946"/>
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                        xFract="0.68108038"
                        y3="2.63634564"
                        yFract="0.33195578"
                        z3="8.30524191"
                        zFract="0.42064472"/>
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                        x3="-3.01755168"
                        xFract="0.00580815"
                        y3="5.31880782"
                        yFract="0.66971833"
                        z3="8.35941117"
                        zFract="0.42338829"/>
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                        x3="0.0604381"
                        xFract="0.34654953"
                        y3="5.39981239"
                        yFract="0.67991803"
                        z3="8.3370125"
                        zFract="0.42225384"/>
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                        id="a8"
                        x3="3.08663437"
                        xFract="0.67760403"
                        y3="5.41666231"
                        yFract="0.68203969"
                        z3="8.30259719"
                        zFract="0.42051077"/>
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                        id="a9"
                        x3="1.49271686"
                        xFract="0.21715055"
                        y3="0.86369619"
                        yFract="0.10875241"
                        z3="5.84904156"
                        zFract="0.29624284"/>
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                        id="a10"
                        x3="4.53669663"
                        xFract="0.55184606"
                        y3="0.90757694"
                        yFract="0.11427766"
                        z3="5.78531755"
                        zFract="0.29301534"/>
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                        x3="7.62583596"
                        xFract="0.88794659"
                        y3="0.89555598"
                        yFract="0.11276404"
                        z3="5.78348511"
                        zFract="0.29292253"/>
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                        id="a12"
                        x3="-0.02359584"
                        xFract="0.22054329"
                        y3="3.54391615"
                        yFract="0.44623263"
                        z3="5.84249226"
                        zFract="0.29591113"/>
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                        id="a13"
                        x3="3.01418034"
                        xFract="0.55094513"
                        y3="3.5303424"
                        yFract="0.44452349"
                        z3="5.87183827"
                        zFract="0.29739745"/>
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                        id="a14"
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                        xFract="0.88704692"
                        y3="3.53988224"
                        yFract="0.4457247"
                        z3="5.78041688"
                        zFract="0.29276713"/>
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                        x3="-1.57838453"
                        xFract="0.21674128"
                        y3="6.17649909"
                        yFract="0.77771463"
                        z3="5.77858897"
                        zFract="0.29267455"/>
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                        id="a16"
                        x3="1.49198455"
                        xFract="0.55284335"
                        y3="6.19701363"
                        yFract="0.78029772"
                        z3="5.79015209"
                        zFract="0.2932602"/>
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                        id="a17"
                        x3="4.55605232"
                        xFract="0.88460148"
                        y3="6.15944443"
                        yFract="0.77556719"
                        z3="5.7993165"
                        zFract="0.29372436"/>
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                        id="a18"
                        x3="3.03247537"
                        xFract="0.77682624"
                        y3="7.08648583"
                        yFract="0.89229572"
                        z3="3.17993175"
                        zFract="0.1610575"/>
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                        id="a19"
                        x3="-0.03924382"
                        xFract="0.44300412"
                        y3="7.10452385"
                        yFract="0.89456698"
                        z3="3.19393089"
                        zFract="0.16176653"/>
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                        x3="-3.09875236"
                        xFract="0.10838852"
                        y3="7.08880898"
                        yFract="0.89258824"
                        z3="3.21863172"
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                        xFract="0.77482389"
                        y3="4.39901511"
                        yFract="0.55390252"
                        z3="3.22333476"
                        zFract="0.16325578"/>
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                        xFract="0.44359344"
                        y3="4.45505136"
                        yFract="0.56095833"
                        z3="3.26212437"
                        zFract="0.1652204"/>
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                        id="a23"
                        x3="-1.50658848"
                        xFract="0.11472304"
                        y3="4.43171595"
                        yFract="0.55802005"
                        z3="3.18535209"
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                        id="a24"
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                        xFract="0.77558279"
                        y3="1.78906035"
                        yFract="0.22526975"
                        z3="3.21837307"
                        zFract="0.16300448"/>
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                        id="a25"
                        x3="3.01969321"
                        xFract="0.44183358"
                        y3="1.78769697"
                        yFract="0.22509808"
                        z3="3.21726721"
                        zFract="0.16294847"/>
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                        id="a26"
                        x3="-0.03376832"
                        xFract="0.10816578"
                        y3="1.77656296"
                        yFract="0.22369614"
                        z3="3.26255005"
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                        zFract="0.35755149"/>
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                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a53" 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="C18HO15PtTi26">
                  <atomArray count="18 1 15 1 26" elementType="C H O Pt Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1895.803599999999</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 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 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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-558.01567834</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-558.02044228</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-558.01726632</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3034</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1088611E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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                  <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>
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                        yFract="0.99805585"
                        z3="8.33202376"
                        zFract="0.42200118"/>
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                        x3="-1.4036629"
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                        y3="7.93763415"
                        yFract="0.99946815"
                        z3="8.34114209"
                        zFract="0.422463"/>
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                        y3="0.03252007"
                        yFract="0.00409477"
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                        y3="2.64477656"
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                        zFract="0.42072"/>
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                        id="a6"
                        x3="-3.01754582"
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                        z3="8.35941988"
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                        z3="8.33702497"
                        zFract="0.42225448"/>
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                        id="a8"
                        x3="3.08663768"
                        xFract="0.67760519"
                        y3="5.41667528"
                        yFract="0.68204132"
                        z3="8.30260763"
                        zFract="0.42051131"/>
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                        id="a9"
                        x3="1.49272155"
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                        y3="0.86371236"
                        yFract="0.10875445"
                        z3="5.84904799"
                        zFract="0.29624317"/>
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                        id="a10"
                        x3="4.53670033"
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                        y3="0.90759043"
                        yFract="0.11427936"
                        z3="5.78532725"
                        zFract="0.29301584"/>
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               <formula concise="C18HO15PtTi26">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
