<?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">2025-10-31T18:04:45.000</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>
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                        y3="7.90273061"
                        yFract="0.99507328"
                        z3="8.33477234"
                        zFract="0.42214038"/>
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                        id="a2"
                        x3="-1.40579555"
                        xFract="0.34446124"
                        y3="7.90623376"
                        yFract="0.99551438"
                        z3="8.30346771"
                        zFract="0.42055486"/>
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                        id="a3"
                        x3="6.15375077"
                        xFract="0.67182464"
                        y3="0.01246268"
                        yFract="0.00156924"
                        z3="8.41166249"
                        zFract="0.42603472"/>
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                        xFract="0.99893971"
                        y3="2.64162134"
                        yFract="0.33262007"
                        z3="8.26788474"
                        zFract="0.41875265"/>
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                        x3="4.70983891"
                        xFract="0.6781049"
                        y3="2.61314525"
                        yFract="0.3290345"
                        z3="8.30417396"
                        zFract="0.42059063"/>
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                        id="a6"
                        x3="-3.02504569"
                        xFract="0.00435832"
                        y3="5.30875915"
                        yFract="0.66845305"
                        z3="8.35162529"
                        zFract="0.42299395"/>
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                        x3="0.0312685"
                        xFract="0.34049386"
                        y3="5.35414909"
                        yFract="0.67416833"
                        z3="8.33673194"
                        zFract="0.42223963"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.08690105"
                        xFract="0.67751506"
                        y3="5.41478724"
                        yFract="0.68180359"
                        z3="8.30391077"
                        zFract="0.4205773"/>
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                        id="a9"
                        x3="1.4965447"
                        xFract="0.2169862"
                        y3="0.85445568"
                        yFract="0.10758889"
                        z3="5.8005357"
                        zFract="0.29378611"/>
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                        id="a10"
                        x3="4.52797038"
                        xFract="0.54899298"
                        y3="0.87737374"
                        yFract="0.11047462"
                        z3="5.76347231"
                        zFract="0.29190892"/>
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                        id="a11"
                        x3="7.63351925"
                        xFract="0.88754168"
                        y3="0.87581666"
                        yFract="0.11027856"
                        z3="5.7812173"
                        zFract="0.29280767"/>
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                        id="a12"
                        x3="-0.0603116"
                        xFract="0.21583621"
                        y3="3.53274378"
                        yFract="0.44482586"
                        z3="5.74868617"
                        zFract="0.29116003"/>
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                        id="a13"
                        x3="3.02523731"
                        xFract="0.55145598"
                        y3="3.51930536"
                        yFract="0.44313376"
                        z3="5.80098981"
                        zFract="0.29380911"/>
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                        id="a14"
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                        xFract="0.8826105"
                        y3="3.5217594"
                        yFract="0.44344276"
                        z3="5.7688277"
                        zFract="0.29218016"/>
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                        x3="-1.58567156"
                        xFract="0.21445564"
                        y3="6.15281615"
                        yFract="0.77473259"
                        z3="5.7674391"
                        zFract="0.29210983"/>
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                        x3="1.48547508"
                        xFract="0.54852333"
                        y3="6.13967039"
                        yFract="0.77307734"
                        z3="5.77857357"
                        zFract="0.29267377"/>
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                        id="a17"
                        x3="4.55487053"
                        xFract="0.88438863"
                        y3="6.15811052"
                        yFract="0.77539923"
                        z3="5.79594204"
                        zFract="0.29355345"/>
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                        id="a18"
                        x3="3.0485324"
                        xFract="0.77446493"
                        y3="7.02116786"
                        yFract="0.8840712"
                        z3="3.21455792"
                        zFract="0.16281125"/>
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                        x3="-0.0338835"
                        xFract="0.44246568"
                        y3="7.08668708"
                        yFract="0.89232106"
                        z3="3.21495616"
                        zFract="0.16283142"/>
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                        id="a20"
                        x3="-3.10509759"
                        xFract="0.10891144"
                        y3="7.10810516"
                        yFract="0.89501792"
                        z3="3.18324836"
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                        xFract="0.77519729"
                        y3="4.37556606"
                        yFract="0.55094993"
                        z3="3.22200223"
                        zFract="0.16318829"/>
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                        xFract="0.44186213"
                        y3="4.44204767"
                        yFract="0.55932097"
                        z3="3.21730966"
                        zFract="0.16295062"/>
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                        id="a23"
                        x3="-1.55356667"
                        xFract="0.11152651"
                        y3="4.4623118"
                        yFract="0.56187253"
                        z3="3.12865914"
                        zFract="0.15846064"/>
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                        id="a24"
                        x3="6.11328984"
                        xFract="0.77492359"
                        y3="1.72013749"
                        yFract="0.21659132"
                        z3="3.21580239"
                        zFract="0.16287428"/>
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                        id="a25"
                        x3="3.03107151"
                        xFract="0.44265537"
                        y3="1.78104225"
                        yFract="0.22426015"
                        z3="3.17985317"
                        zFract="0.16105352"/>
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                        id="a26"
                        x3="-0.05501391"
                        xFract="0.10681492"
                        y3="1.79190472"
                        yFract="0.2256279"
                        z3="3.22058816"
                        zFract="0.16311667"/>
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                        z3="7.05795642"
                        zFract="0.35747208"/>
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                  <bond atomRefs2="a19 a38" order="S"/>
                  <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 a53" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" 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 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">
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                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-563.09898257</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-563.11349386</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-563.10381966</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4222</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5633388E-05</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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         </module>
      </module>
   </module>
</module>
