<?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">2025-11-09T10:37:12.000</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="0.00432506"
                        yFract="0.00054459"
                        z3="8.29964131"
                        zFract="0.42036106"/>
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                        id="a2"
                        x3="-1.48398268"
                        xFract="0.33643141"
                        y3="7.91411431"
                        yFract="0.99650666"
                        z3="8.33749544"
                        zFract="0.4222783"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.15905066"
                        xFract="0.67629079"
                        y3="0.07422206"
                        yFract="0.00934568"
                        z3="8.20892951"
                        zFract="0.41576668"/>
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                        x3="-1.48984829"
                        xFract="0.00511079"
                        y3="2.66167127"
                        yFract="0.33514466"
                        z3="8.33683797"
                        zFract="0.422245"/>
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                        id="a5"
                        x3="4.61733925"
                        xFract="0.67145615"
                        y3="2.66775251"
                        yFract="0.33591038"
                        z3="8.34547501"
                        zFract="0.42268245"/>
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                        id="a6"
                        x3="-3.04926192"
                        xFract="0.0009373"
                        y3="5.29636437"
                        yFract="0.66689236"
                        z3="8.25945639"
                        zFract="0.41832577"/>
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                        id="a7"
                        x3="-0.008766"
                        xFract="0.33208692"
                        y3="5.28995744"
                        yFract="0.66608563"
                        z3="8.2576496"
                        zFract="0.41823426"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.18973748"
                        xFract="0.68048842"
                        y3="5.28389732"
                        yFract="0.66532257"
                        z3="8.21925014"
                        zFract="0.4162894"/>
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                        id="a9"
                        x3="1.5011165"
                        xFract="0.21813483"
                        y3="0.8647816"
                        yFract="0.10888908"
                        z3="5.79757646"
                        zFract="0.29363623"/>
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                        id="a10"
                        x3="4.52152024"
                        xFract="0.54797925"
                        y3="0.87244391"
                        yFract="0.10985388"
                        z3="5.81335948"
                        zFract="0.29443561"/>
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                        id="a11"
                        x3="7.66835937"
                        xFract="0.89102242"
                        y3="0.87075888"
                        yFract="0.10964171"
                        z3="5.80119061"
                        zFract="0.29381928"/>
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                        id="a12"
                        x3="-0.03055256"
                        xFract="0.21742492"
                        y3="3.50643423"
                        yFract="0.44151309"
                        z3="5.79389794"
                        zFract="0.29344992"/>
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                        id="a13"
                        x3="3.00560072"
                        xFract="0.5479643"
                        y3="3.49785607"
                        yFract="0.44043297"
                        z3="5.76846914"
                        zFract="0.292162"/>
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                        id="a14"
                        x3="6.08010197"
                        xFract="0.88300995"
                        y3="3.49443361"
                        yFract="0.44000203"
                        z3="5.80476271"
                        zFract="0.2940002"/>
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                        id="a15"
                        x3="-1.57672206"
                        xFract="0.21532216"
                        y3="6.15107871"
                        yFract="0.77451382"
                        z3="5.77671782"
                        zFract="0.29257978"/>
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                        id="a16"
                        x3="1.50151634"
                        xFract="0.55056455"
                        y3="6.14430828"
                        yFract="0.77366132"
                        z3="5.84053799"
                        zFract="0.29581215"/>
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                        id="a17"
                        x3="4.56327769"
                        xFract="0.88669307"
                        y3="6.18015195"
                        yFract="0.77817458"
                        z3="5.77368494"
                        zFract="0.29242617"/>
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                        id="a18"
                        x3="3.03292289"
                        xFract="0.77446878"
                        y3="7.04826548"
                        yFract="0.8874832"
                        z3="3.22387811"
                        zFract="0.1632833"/>
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                        id="a19"
                        x3="-0.0254033"
                        xFract="0.4427235"
                        y3="7.07609407"
                        yFract="0.89098724"
                        z3="3.26510868"
                        zFract="0.16537155"/>
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                        id="a20"
                        x3="-3.06090758"
                        xFract="0.11404555"
                        y3="7.11311456"
                        yFract="0.89564868"
                        z3="3.1622219"
                        zFract="0.16016053"/>
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                        id="a21"
                        x3="4.58426197"
                        xFract="0.7789605"
                        y3="4.43261259"
                        yFract="0.55813295"
                        z3="3.21749249"
                        zFract="0.16295988"/>
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                        id="a22"
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                        xFract="0.44388296"
                        y3="4.45536347"
                        yFract="0.56099763"
                        z3="3.24395093"
                        zFract="0.16429995"/>
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                        id="a23"
                        x3="-1.55653424"
                        xFract="0.10912316"
                        y3="4.42927764"
                        yFract="0.55771303"
                        z3="3.18078035"
                        zFract="0.16110048"/>
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                        id="a24"
                        x3="6.11463451"
                        xFract="0.77552187"
                        y3="1.72731137"
                        yFract="0.21749462"
                        z3="3.26390963"
                        zFract="0.16531082"/>
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                        id="a25"
                        x3="3.08375182"
                        xFract="0.44893026"
                        y3="1.78946586"
                        yFract="0.22532081"
                        z3="3.18501368"
                        zFract="0.16131489"/>
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                        id="a26"
                        x3="-0.04188886"
                        xFract="0.10805853"
                        y3="1.78892462"
                        yFract="0.22525266"
                        z3="3.22576427"
                        zFract="0.16337883"/>
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                        y3="7.05031392"
                        yFract="0.88774113"
                        z3="7.0472034"
                        zFract="0.35692746"/>
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                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" 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="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a44" 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 a62" order="S"/>
                  <bond atomRefs2="a24 a39" 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="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a64" 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">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">
            <propertyList>
               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-587.19989248</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-587.18437823</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-587.19472106</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1319</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6512219E-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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         </module>
      </module>
   </module>
</module>
