<?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">2025-10-31T18:04:15.000</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="7.89766497"
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                        z3="8.33163738"
                        zFract="0.4219816"/>
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                        id="a2"
                        x3="6.30262497"
                        xFract="0.6955621"
                        y3="0.13164408"
                        yFract="0.01657598"
                        z3="8.32077122"
                        zFract="0.42143125"/>
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                        xFract="0.99482802"
                        y3="2.56647508"
                        yFract="0.32315802"
                        z3="8.41296007"
                        zFract="0.42610044"/>
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                        y3="2.62136825"
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                        z3="8.32330774"
                        zFract="0.42155972"/>
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                        x3="-2.98359504"
                        xFract="0.00645241"
                        y3="5.27022645"
                        yFract="0.6636012"
                        z3="8.2288815"
                        zFract="0.41677721"/>
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                        y3="5.30145065"
                        yFract="0.6675328"
                        z3="8.22469378"
                        zFract="0.41656511"/>
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                        x3="1.52517655"
                        xFract="0.21856917"
                        y3="0.8300073"
                        yFract="0.10451047"
                        z3="5.89995799"
                        zFract="0.29882166"/>
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                        id="a8"
                        x3="4.55660521"
                        xFract="0.55125718"
                        y3="0.86374066"
                        yFract="0.10875801"
                        z3="5.79326376"
                        zFract="0.2934178"/>
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                        id="a9"
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                        xFract="0.88899197"
                        y3="0.8351198"
                        yFract="0.10515421"
                        z3="5.81686879"
                        zFract="0.29461335"/>
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                        xFract="0.2141687"
                        y3="3.5305068"
                        yFract="0.44454419"
                        z3="5.68079557"
                        zFract="0.2877215"/>
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                        xFract="0.55827787"
                        y3="3.51136326"
                        yFract="0.44213373"
                        z3="5.84214298"
                        zFract="0.29589344"/>
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                        xFract="0.88343728"
                        y3="3.48219139"
                        yFract="0.43846055"
                        z3="5.75093166"
                        zFract="0.29127376"/>
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                        x3="-1.58241068"
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                        y3="6.15302701"
                        yFract="0.77475914"
                        z3="5.75499697"
                        zFract="0.29147966"/>
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                        xFract="0.55816047"
                        y3="6.16570833"
                        yFract="0.77635591"
                        z3="5.88865213"
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                        z3="5.95267013"
                        zFract="0.30149143"/>
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                        xFract="0.77520471"
                        y3="7.02556225"
                        yFract="0.88462452"
                        z3="3.26625601"
                        zFract="0.16542966"/>
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                        xFract="0.44961124"
                        y3="7.07990743"
                        yFract="0.8914674"
                        z3="3.22319457"
                        zFract="0.16324868"/>
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                        y3="7.07367371"
                        yFract="0.89068248"
                        z3="3.25770229"
                        zFract="0.16499643"/>
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                        xFract="0.77574795"
                        y3="4.43418849"
                        yFract="0.55833138"
                        z3="3.26196405"
                        zFract="0.16521228"/>
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                        xFract="0.44415933"
                        y3="4.41871068"
                        yFract="0.55638249"
                        z3="3.23532632"
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                        x3="-1.54657722"
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                        y3="4.4641829"
                        yFract="0.56210813"
                        z3="3.11236021"
                        zFract="0.15763513"/>
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                        xFract="0.77651139"
                        y3="1.75210553"
                        yFract="0.22061658"
                        z3="3.16170599"
                        zFract="0.1601344"/>
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                        id="a23"
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                        xFract="0.44267217"
                        y3="1.79209295"
                        yFract="0.2256516"
                        z3="3.21806427"
                        zFract="0.16298884"/>
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                        id="a24"
                        x3="-0.00167801"
                        xFract="0.10809983"
                        y3="1.71993338"
                        yFract="0.21656562"
                        z3="3.22430775"
                        zFract="0.16330506"/>
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                        xFract="0.77519983"
                        y3="7.05295404"
                        yFract="0.88807356"
                        z3="7.05303205"
                        zFract="0.35722267"/>
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                        y3="7.04415493"
                        yFract="0.88696562"
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                        zFract="0.35795258"/>
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                        zFract="0.35812121"/>
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                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C18HO13OsTi24">
                  <atomArray count="18 1 13 1 24" elementType="C H O Os Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1763.2227999999993</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">399.0000</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">24 18 13 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">-518.80885361</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-518.81398145</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-518.81056289</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7084</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1000122E-04</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>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="-1.3707422"
                        xFract="0.34740222"
                        y3="7.89223331"
                        yFract="0.9937515"
                        z3="8.32913081"
                        zFract="0.42185466"/>
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                        id="a2"
                        x3="6.30296728"
                        xFract="0.69549257"
                        y3="0.12994725"
                        yFract="0.01636232"
                        z3="8.32106978"
                        zFract="0.42144638"/>
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                        id="a3"
                        x3="7.64192692"
                        xFract="0.99490724"
                        y3="2.56661875"
                        yFract="0.32317611"
                        z3="8.41311218"
                        zFract="0.42610815"/>
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                        id="a4"
                        x3="4.73516241"
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                        y3="2.61833988"
                        yFract="0.32968858"
                        z3="8.32151531"
                        zFract="0.42146895"/>
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                        id="a5"
                        x3="-2.98330739"
                        xFract="0.0065223"
                        y3="5.27083814"
                        yFract="0.66367822"
                        z3="8.22897605"
                        zFract="0.41678201"/>
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                        id="a6"
                        x3="-0.12518667"
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                        y3="5.30096911"
                        yFract="0.66747216"
                        z3="8.22409686"
                        zFract="0.41653489"/>
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                        id="a7"
                        x3="1.52506424"
                        xFract="0.21860399"
                        y3="0.83075506"
                        yFract="0.10460462"
                        z3="5.90029049"
                        zFract="0.29883851"/>
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                        id="a8"
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            </molecule>
         </module>
      </module>
   </module>
</module>
