<?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">2025-10-21T11:32:43.000</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>
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                        y3="7.93524624"
                        yFract="0.99916749"
                        z3="8.2840735"
                        zFract="0.41957258"/>
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                        id="a2"
                        x3="6.16687541"
                        xFract="0.67409149"
                        y3="0.02573615"
                        yFract="0.00324057"
                        z3="8.46123553"
                        zFract="0.4285455"/>
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                        id="a3"
                        x3="7.60410851"
                        xFract="0.99276214"
                        y3="2.59804945"
                        yFract="0.32713371"
                        z3="8.28847761"
                        zFract="0.41979564"/>
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                        xFract="0.67971707"
                        y3="2.62051593"
                        yFract="0.32996258"
                        z3="8.26494247"
                        zFract="0.41860363"/>
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                        x3="-3.01674458"
                        xFract="0.00546455"
                        y3="5.31195225"
                        yFract="0.66885511"
                        z3="8.36991068"
                        zFract="0.42392007"/>
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                        id="a6"
                        x3="0.06312143"
                        xFract="0.34893803"
                        y3="5.43310299"
                        yFract="0.68410982"
                        z3="8.33915079"
                        zFract="0.42236214"/>
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                        id="a7"
                        x3="1.49315374"
                        xFract="0.21700774"
                        y3="0.86067113"
                        yFract="0.10837151"
                        z3="5.84432865"
                        zFract="0.29600414"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.55350628"
                        xFract="0.5508032"
                        y3="0.86189728"
                        yFract="0.1085259"
                        z3="5.74989372"
                        zFract="0.29122119"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="7.59095402"
                        xFract="0.88130258"
                        y3="0.8504417"
                        yFract="0.10708347"
                        z3="5.76003882"
                        zFract="0.29173502"/>
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                        xFract="0.21678318"
                        y3="3.50742275"
                        yFract="0.44163756"
                        z3="5.85002739"
                        zFract="0.29629277"/>
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                        id="a11"
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                        xFract="0.55045935"
                        y3="3.50877875"
                        yFract="0.4418083"
                        z3="5.85083808"
                        zFract="0.29633383"/>
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                        xFract="0.88636096"
                        y3="3.53488522"
                        yFract="0.4450955"
                        z3="5.78192848"
                        zFract="0.29284369"/>
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                        id="a13"
                        x3="-1.5770637"
                        xFract="0.21497663"
                        y3="6.14618216"
                        yFract="0.77389727"
                        z3="5.78273819"
                        zFract="0.2928847"/>
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                        xFract="0.54956048"
                        y3="6.13741602"
                        yFract="0.77279348"
                        z3="5.7692745"
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                        xFract="0.88494481"
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                        yFract="0.77376716"
                        z3="5.78220411"
                        zFract="0.29285765"/>
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                        xFract="0.77501194"
                        y3="7.02410675"
                        yFract="0.88444125"
                        z3="3.17984941"
                        zFract="0.16105333"/>
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                        x3="-0.05815076"
                        xFract="0.43811693"
                        y3="7.05964489"
                        yFract="0.88891604"
                        z3="3.15006942"
                        zFract="0.15954503"/>
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                        id="a18"
                        x3="-3.09436925"
                        xFract="0.10854104"
                        y3="7.08363979"
                        yFract="0.89193736"
                        z3="3.21697519"
                        zFract="0.16293368"/>
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                        id="a19"
                        x3="4.55747081"
                        xFract="0.77193933"
                        y3="4.36749396"
                        yFract="0.54993353"
                        z3="3.24453654"
                        zFract="0.16432961"/>
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                        id="a20"
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                        xFract="0.43936282"
                        y3="4.41730513"
                        yFract="0.55620551"
                        z3="3.24779471"
                        zFract="0.16449463"/>
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                        id="a21"
                        x3="-1.53046732"
                        xFract="0.10831792"
                        y3="4.37133822"
                        yFract="0.55041758"
                        z3="3.22384652"
                        zFract="0.1632817"/>
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                        id="a22"
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                        xFract="0.77600282"
                        y3="1.75968"
                        yFract="0.22157032"
                        z3="3.16212674"
                        zFract="0.16015571"/>
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                        id="a23"
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                        xFract="0.44110309"
                        y3="1.78367347"
                        yFract="0.22459146"
                        z3="3.22050997"
                        zFract="0.16311271"/>
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                        id="a24"
                        x3="-0.04016083"
                        xFract="0.10508372"
                        y3="1.73868054"
                        yFract="0.21892617"
                        z3="3.28021527"
                        zFract="0.16613667"/>
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                        id="a25"
                        x3="3.07309064"
                        xFract="0.77894416"
                        y3="7.04977856"
                        yFract="0.88767372"
                        z3="7.05965915"
                        zFract="0.35755832"/>
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                        x3="-0.01493053"
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                        y3="7.04957446"
                        yFract="0.88764802"
                        z3="7.06014702"
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                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18O13PtTi24">
                  <atomArray count="18 13 1 24" elementType="C O Pt Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1768.0707999999993</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">400.0000</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 Pt 04Feb2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 195.080</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">24 18 13 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">-509.45063909</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-509.46081481</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-509.45403100</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6349</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1780605E-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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                        z3="8.3035755"
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                        yFract="0.01758474"
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                        zFract="0.42143793"/>
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                        y3="2.52076096"
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                        z3="8.41146821"
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                        x3="4.72811886"
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                        yFract="0.33226278"
                        z3="8.30206389"
                        zFract="0.42048377"/>
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                        x3="-2.92706648"
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                        zFract="0.41813923"/>
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                        x3="-0.0719851"
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                        z3="8.18368886"
                        zFract="0.4144883"/>
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                        y3="0.83050957"
                        yFract="0.10457371"
                        z3="5.93954266"
                        zFract="0.30082655"/>
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                        id="a8"
                        x3="4.53146446"
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                        y3="0.86996219"
                        yFract="0.10954139"
                        z3="5.76665785"
                        zFract="0.29207027"/>
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                        id="a9"
                        x3="7.66623528"
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                        y3="0.83801883"
                        yFract="0.10551924"
                        z3="5.82213665"
                        zFract="0.29488016"/>
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                        x3="-0.08115684"
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                        y3="3.51585017"
                        yFract="0.44269869"
                        z3="5.72751799"
                        zFract="0.29008791"/>
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                        id="a11"
                        x3="3.07007495"
                        xFract="0.55725994"
                        y3="3.53383292"
                        yFract="0.44496299"
                        z3="5.90127753"
                        zFract="0.2988885"/>
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                        id="a12"
                        x3="6.06078097"
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                        y3="3.50380622"
                        yFract="0.44118218"
                        z3="5.75720372"
                        zFract="0.29159143"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="-1.58986681"
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                        y3="6.15439212"
                        yFract="0.77493102"
                        z3="5.75392199"
                        zFract="0.29142522"/>
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                        id="a14"
                        x3="1.54227477"
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                        y3="6.16901751"
                        yFract="0.77677258"
                        z3="5.85870029"
                        zFract="0.29673204"/>
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                        id="a15"
                        x3="4.53578668"
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                        y3="6.17109193"
                        yFract="0.77703378"
                        z3="5.959019"
                        zFract="0.30181299"/>
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                        id="a16"
                        x3="3.05367545"
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                        y3="7.01522833"
                        yFract="0.88332331"
                        z3="3.23200866"
                        zFract="0.1636951"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="0.00009653"
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                        y3="7.08161451"
                        yFract="0.89168234"
                        z3="3.22176568"
                        zFract="0.16317631"/>
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                        id="a18"
                        x3="-3.11585125"
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                        y3="7.07416273"
                        yFract="0.89074405"
                        z3="3.26324565"
                        zFract="0.16527719"/>
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                        id="a19"
                        x3="4.5322822"
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                        y3="4.42039331"
                        yFract="0.55659435"
                        z3="3.25815311"
                        zFract="0.16501927"/>
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                        id="a20"
                        x3="1.49846431"
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                        y3="4.42720771"
                        yFract="0.55745239"
                        z3="3.26336873"
                        zFract="0.16528343"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="-1.55482801"
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                        y3="4.4651221"
                        yFract="0.56222638"
                        z3="3.11896361"
                        zFract="0.15796958"/>
                  <atom elementType="Ti"
                        id="a22"
                        x3="6.11169793"
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                        y3="1.73443844"
                        yFract="0.21839202"
                        z3="3.18221824"
                        zFract="0.16117331"/>
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                        id="a23"
                        x3="3.0167764"
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                        y3="1.79545276"
                        yFract="0.22607465"
                        z3="3.22239496"
                        zFract="0.16320818"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="0.01039016"
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                        y3="1.71693584"
                        yFract="0.21618818"
                        z3="3.24795874"
                        zFract="0.16450294"/>
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                        y3="7.0524693"
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                        z3="7.055577"
                        zFract="0.35735157"/>
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               <formula concise="C18O13PtTi24">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1768.0707999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
