<?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">2025-11-03T12:32:33.000</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="7.94160966"
                        yFract="0.99996874"
                        z3="8.35982777"
                        zFract="0.42340939"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.52669431"
                        xFract="0.33350728"
                        y3="7.94164698"
                        yFract="0.99997344"
                        z3="8.2656118"
                        zFract="0.41863753"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.15254068"
                        xFract="0.67184994"
                        y3="0.01496047"
                        yFract="0.00188375"
                        z3="8.33370024"
                        zFract="0.42208608"/>
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                        xFract="0.99922614"
                        y3="2.64265966"
                        yFract="0.33275081"
                        z3="8.25857777"
                        zFract="0.41828127"/>
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                        id="a5"
                        x3="4.61451603"
                        xFract="0.67165355"
                        y3="2.67577792"
                        yFract="0.3369209"
                        z3="8.33634555"
                        zFract="0.42222006"/>
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                        id="a6"
                        x3="-3.00167751"
                        xFract="0.00606973"
                        y3="5.29546781"
                        yFract="0.66677947"
                        z3="8.29727281"
                        zFract="0.4202411"/>
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                        id="a7"
                        x3="0.04161168"
                        xFract="0.34280379"
                        y3="5.37292444"
                        yFract="0.67653243"
                        z3="8.21510428"
                        zFract="0.41607942"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09689401"
                        xFract="0.66770858"
                        y3="5.24171557"
                        yFract="0.66001125"
                        z3="8.33288224"
                        zFract="0.42204465"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.51240613"
                        xFract="0.2190703"
                        y3="0.86008614"
                        yFract="0.10829785"
                        z3="5.76363816"
                        zFract="0.29191732"/>
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                        id="a10"
                        x3="4.55993134"
                        xFract="0.55154943"
                        y3="0.86262166"
                        yFract="0.10861711"
                        z3="5.79529779"
                        zFract="0.29352082"/>
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                        id="a11"
                        x3="7.67530453"
                        xFract="0.89076044"
                        y3="0.85456829"
                        yFract="0.10760307"
                        z3="5.8336939"
                        zFract="0.29546551"/>
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                        id="a12"
                        x3="-0.00588157"
                        xFract="0.21989025"
                        y3="3.50286143"
                        yFract="0.44106322"
                        z3="5.77449444"
                        zFract="0.29246717"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="3.04207681"
                        xFract="0.55242172"
                        y3="3.50547803"
                        yFract="0.44139269"
                        z3="5.75366523"
                        zFract="0.29141221"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="6.08803057"
                        xFract="0.88315895"
                        y3="3.48306754"
                        yFract="0.43857087"
                        z3="5.76867053"
                        zFract="0.2921722"/>
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                        id="a15"
                        x3="-1.57370364"
                        xFract="0.21506303"
                        y3="6.14173472"
                        yFract="0.77333727"
                        z3="5.75536145"
                        zFract="0.29149812"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="1.52922376"
                        xFract="0.55393472"
                        y3="6.14984844"
                        yFract="0.77435891"
                        z3="5.77902137"
                        zFract="0.29269645"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="4.55080118"
                        xFract="0.88370536"
                        y3="6.15430597"
                        yFract="0.77492018"
                        z3="5.8376208"
                        zFract="0.2956644"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="3.03736878"
                        xFract="0.77471446"
                        y3="7.04446729"
                        yFract="0.88700495"
                        z3="3.22386054"
                        zFract="0.16328241"/>
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                        id="a19"
                        x3="-0.03441268"
                        xFract="0.44110383"
                        y3="7.06597241"
                        yFract="0.88971277"
                        z3="3.23275268"
                        zFract="0.16373278"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="-3.09148105"
                        xFract="0.11070354"
                        y3="7.11298582"
                        yFract="0.89563247"
                        z3="3.18854411"
                        zFract="0.1614937"/>
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                        id="a21"
                        x3="4.58500468"
                        xFract="0.77905394"
                        y3="4.43281034"
                        yFract="0.55815785"
                        z3="3.2226139"
                        zFract="0.16321927"/>
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                        id="a22"
                        x3="1.49070559"
                        xFract="0.44224238"
                        y3="4.44247447"
                        yFract="0.55937471"
                        z3="3.21769249"
                        zFract="0.16297001"/>
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                        id="a23"
                        x3="-1.58237969"
                        xFract="0.104883"
                        y3="4.40669378"
                        yFract="0.55486938"
                        z3="3.13585171"
                        zFract="0.15882493"/>
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                        id="a24"
                        x3="6.12969829"
                        xFract="0.77649233"
                        y3="1.71663465"
                        yFract="0.21615026"
                        z3="3.25086629"
                        zFract="0.1646502"/>
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                        id="a25"
                        x3="3.08698014"
                        xFract="0.45072035"
                        y3="1.81230752"
                        yFract="0.22819692"
                        z3="3.14620097"
                        zFract="0.1593491"/>
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                        id="a26"
                        x3="-0.04208039"
                        xFract="0.10779373"
                        y3="1.78505035"
                        yFract="0.22476483"
                        z3="3.2189648"
                        zFract="0.16303445"/>
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                        y3="7.04969581"
                        yFract="0.8876633"
                        z3="7.05041931"
                        zFract="0.35709034"/>
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                        z3="7.05153683"
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                        xFract="0.44639848"
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                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a58" 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="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18HO18OsTi26">
                  <atomArray count="18 1 18 1 26" elementType="C H O Os Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1938.9537999999989</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">449.0000</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 Os 17Jan2003|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Os H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 190.200 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 8.000 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">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-587.70442068</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-587.69098859</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-587.69994332</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2377</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5231248E-05</array>
                  </module>
               </property>
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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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                        x3="-1.52656063"
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         </module>
      </module>
   </module>
</module>
