<?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">
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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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                        yFract="0.00028535"
                        z3="8.26097135"
                        zFract="0.4184025"/>
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                        id="a2"
                        x3="3.05906074"
                        xFract="0.33644177"
                        y3="0.04549684"
                        yFract="0.00572874"
                        z3="8.34063179"
                        zFract="0.42243715"/>
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                        id="a3"
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                        xFract="0.67238137"
                        y3="0.00598244"
                        yFract="0.00075328"
                        z3="8.29808824"
                        zFract="0.4202824"/>
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                        yFract="0.33907979"
                        z3="8.29032151"
                        zFract="0.41988903"/>
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                        xFract="0.68121482"
                        y3="2.64190947"
                        yFract="0.33265635"
                        z3="8.26218798"
                        zFract="0.41846412"/>
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                        id="a6"
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                        yFract="0.67227272"
                        z3="8.26200752"
                        zFract="0.41845498"/>
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                        xFract="0.33785031"
                        y3="5.34220557"
                        yFract="0.67266446"
                        z3="8.34082508"
                        zFract="0.42244694"/>
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                        id="a8"
                        x3="3.11874664"
                        xFract="0.68075524"
                        y3="5.41109515"
                        yFract="0.6813387"
                        z3="8.17966109"
                        zFract="0.41428429"/>
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                        id="a9"
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                        xFract="0.22382317"
                        y3="0.90556336"
                        yFract="0.11402412"
                        z3="5.75632081"
                        zFract="0.29154671"/>
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                        xFract="0.55149838"
                        y3="0.8706056"
                        yFract="0.10962241"
                        z3="5.80609366"
                        zFract="0.29406761"/>
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                        xFract="0.89198759"
                        y3="0.89757107"
                        yFract="0.11301777"
                        z3="5.77955268"
                        zFract="0.29272336"/>
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                        y3="3.53985921"
                        yFract="0.4457218"
                        z3="5.75037646"
                        zFract="0.29124564"/>
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                        xFract="0.55204682"
                        y3="3.51601203"
                        yFract="0.44271908"
                        z3="5.80157976"
                        zFract="0.29383899"/>
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                        xFract="0.8873719"
                        y3="3.53329637"
                        yFract="0.44489544"
                        z3="5.77446443"
                        zFract="0.29246565"/>
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                        yFract="0.77834231"
                        z3="5.82775666"
                        zFract="0.2951648"/>
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                        xFract="0.55009197"
                        y3="6.1427782"
                        yFract="0.77346866"
                        z3="5.80932043"
                        zFract="0.29423104"/>
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                        id="a17"
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                        xFract="0.88994677"
                        y3="6.18375049"
                        yFract="0.77862769"
                        z3="5.77264719"
                        zFract="0.29237361"/>
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                        xFract="0.77512983"
                        y3="7.0800731"
                        yFract="0.89148826"
                        z3="3.22538873"
                        zFract="0.16335981"/>
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                        id="a19"
                        x3="-0.02131593"
                        xFract="0.44436707"
                        y3="7.09512054"
                        yFract="0.89338296"
                        z3="3.24894618"
                        zFract="0.16455295"/>
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                        yFract="0.89584818"
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                        yFract="0.55878504"
                        z3="3.22073742"
                        zFract="0.16312423"/>
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                        y3="4.44917279"
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                        z3="3.23745809"
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                        id="a23"
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                        z3="3.14862021"
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                        xFract="0.77930782"
                        y3="1.78707449"
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                        z3="3.2282076"
                        zFract="0.16350258"/>
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                        id="a25"
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                        xFract="0.44879209"
                        y3="1.78734983"
                        yFract="0.22505437"
                        z3="3.1855053"
                        zFract="0.16133979"/>
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                        x3="-0.03498919"
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                        yFract="0.22740066"
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                        zFract="0.35683898"/>
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                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" 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 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" 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 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">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-587.23663011</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-587.22251207</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-587.23192410</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1472</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3360637E-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>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.00493557"
                        xFract="0.00068637"
                        y3="0.00235346"
                        yFract="0.00029634"
                        z3="8.26104893"
                        zFract="0.41840644"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.05893124"
                        xFract="0.3364352"
                        y3="0.04561707"
                        yFract="0.00574388"
                        z3="8.3405421"
                        zFract="0.42243262"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.16241547"
                        xFract="0.6723658"
                        y3="0.00605105"
                        yFract="0.00076192"
                        z3="8.29802385"
                        zFract="0.42027915"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="-1.50482157"
                        xFract="0.00544974"
                        y3="2.69298952"
                        yFract="0.3390881"
                        z3="8.29027319"
                        zFract="0.41988659"/>
                  <atom elementType="Ti"
                        id="a5"
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         </module>
      </module>
   </module>
</module>
