<?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">2025-10-31T18:04:44.000</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="7.92405585"
                        yFract="0.99775845"
                        z3="8.34207785"
                        zFract="0.42251039"/>
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                        id="a2"
                        x3="-1.41252662"
                        xFract="0.34593151"
                        y3="7.94124568"
                        yFract="0.99992291"
                        z3="8.35019365"
                        zFract="0.42292144"/>
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                        id="a3"
                        x3="6.15190054"
                        xFract="0.67372048"
                        y3="0.04578036"
                        yFract="0.00576444"
                        z3="8.39093022"
                        zFract="0.42498467"/>
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                        x3="-1.53897274"
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                        y3="2.66603231"
                        yFract="0.33569378"
                        z3="8.33136589"
                        zFract="0.42196785"/>
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                        x3="4.70546547"
                        xFract="0.67975843"
                        y3="2.64698447"
                        yFract="0.33329537"
                        z3="8.34261153"
                        zFract="0.42253742"/>
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                        id="a6"
                        x3="-3.02271337"
                        xFract="0.00701712"
                        y3="5.34695107"
                        yFract="0.67326199"
                        z3="8.3536072"
                        zFract="0.42309433"/>
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                        id="a7"
                        x3="0.0556221"
                        xFract="0.34550013"
                        y3="5.39148559"
                        yFract="0.67886956"
                        z3="8.35524715"
                        zFract="0.42317739"/>
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                        id="a8"
                        x3="3.10811468"
                        xFract="0.67902847"
                        y3="5.40208273"
                        yFract="0.6802039"
                        z3="8.34619172"
                        zFract="0.42271875"/>
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                        id="a9"
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                        xFract="0.2175155"
                        y3="0.86712636"
                        yFract="0.10918432"
                        z3="5.83772426"
                        zFract="0.29566964"/>
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                        id="a10"
                        x3="4.53860138"
                        xFract="0.55187685"
                        y3="0.90476687"
                        yFract="0.11392383"
                        z3="5.78817689"
                        zFract="0.29316016"/>
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                        id="a11"
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                        xFract="0.89076975"
                        y3="0.91215907"
                        yFract="0.11485462"
                        z3="5.80536214"
                        zFract="0.29403056"/>
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                        x3="-0.04415388"
                        xFract="0.21898402"
                        y3="3.5547567"
                        yFract="0.44759762"
                        z3="5.78385867"
                        zFract="0.29294145"/>
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                        id="a13"
                        x3="3.03519245"
                        xFract="0.55409074"
                        y3="3.54391233"
                        yFract="0.44623215"
                        z3="5.84155382"
                        zFract="0.2958636"/>
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                        xFract="0.88654728"
                        y3="3.54219062"
                        yFract="0.44601536"
                        z3="5.78589803"
                        zFract="0.29304474"/>
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                        x3="-1.57824399"
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                        y3="6.17067445"
                        yFract="0.77698122"
                        z3="5.80893384"
                        zFract="0.29421146"/>
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                        id="a16"
                        x3="1.48721169"
                        xFract="0.55091027"
                        y3="6.17457597"
                        yFract="0.77747248"
                        z3="5.83140734"
                        zFract="0.2953497"/>
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                        id="a17"
                        x3="4.54302169"
                        xFract="0.88368503"
                        y3="6.16745753"
                        yFract="0.77657616"
                        z3="5.8083966"
                        zFract="0.29418425"/>
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                        id="a18"
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                        xFract="0.77443378"
                        y3="7.0892986"
                        yFract="0.89264989"
                        z3="3.22274086"
                        zFract="0.1632257"/>
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                        id="a19"
                        x3="-0.03272055"
                        xFract="0.44355325"
                        y3="7.10194744"
                        yFract="0.89424257"
                        z3="3.24636287"
                        zFract="0.16442211"/>
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                        x3="-3.11084381"
                        xFract="0.10753267"
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                        yFract="0.89351358"
                        z3="3.22183954"
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                        id="a21"
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                        xFract="0.77394017"
                        y3="4.43649822"
                        yFract="0.55862221"
                        z3="3.22460983"
                        zFract="0.16332036"/>
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                        xFract="0.44343427"
                        y3="4.45570497"
                        yFract="0.56104063"
                        z3="3.25129336"
                        zFract="0.16467183"/>
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                        id="a23"
                        x3="-1.55226034"
                        xFract="0.11190098"
                        y3="4.46599714"
                        yFract="0.56233657"
                        z3="3.14271298"
                        zFract="0.15917244"/>
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                        id="a24"
                        x3="6.06991825"
                        xFract="0.77437434"
                        y3="1.78653515"
                        yFract="0.22495179"
                        z3="3.22604661"
                        zFract="0.16339313"/>
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                        id="a25"
                        x3="3.01851531"
                        xFract="0.44174119"
                        y3="1.78826966"
                        yFract="0.22517019"
                        z3="3.21570545"
                        zFract="0.16286937"/>
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                        x3="-0.04815046"
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                        y3="1.79207532"
                        yFract="0.22564938"
                        z3="3.22714991"
                        zFract="0.16344901"/>
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                        y3="7.08270026"
                        yFract="0.89181906"
                        z3="7.06516715"
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                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C18HO15OsTi26">
                  <atomArray count="18 1 15 1 26" elementType="C H O Os Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1890.955599999999</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">431.0000</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 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">-562.76783928</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-562.77828487</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-562.77132114</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4316</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7633286E-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>
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                        y3="7.92473131"
                        yFract="0.99784349"
                        z3="8.34130851"
                        zFract="0.42247143"/>
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                        x3="-1.41177994"
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                        yFract="0.99991313"
                        z3="8.34976001"
                        zFract="0.42289949"/>
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                        z3="8.34084874"
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                        x3="-3.02230441"
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                        z3="8.34559992"
                        zFract="0.42268879"/>
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                        x3="1.49500365"
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                        z3="5.83779735"
                        zFract="0.29567335"/>
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                        z3="5.78950657"
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                        yFract="0.11485525"
                        z3="5.8063147"
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                        x3="-0.04266846"
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                        z3="5.7845494"
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                        y3="3.54490119"
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                        z3="5.84141827"
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                        z3="3.21566911"
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         </module>
      </module>
   </module>
</module>
