<?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">2025-11-09T10:36:50.000</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="0.05816839"
                        yFract="0.00732428"
                        z3="8.3364808"
                        zFract="0.42222691"/>
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                        id="a2"
                        x3="3.08239559"
                        xFract="0.33998888"
                        y3="0.06142098"
                        yFract="0.00773383"
                        z3="8.35365518"
                        zFract="0.42309676"/>
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                        id="a3"
                        x3="6.15313277"
                        xFract="0.67229387"
                        y3="0.0209862"
                        yFract="0.00264248"
                        z3="8.26066591"
                        zFract="0.41838703"/>
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                        y3="2.70012932"
                        yFract="0.33998711"
                        z3="8.33527443"
                        zFract="0.42216581"/>
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                        xFract="0.66492254"
                        y3="2.66343969"
                        yFract="0.33536733"
                        z3="8.32050863"
                        zFract="0.42141795"/>
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                        id="a6"
                        x3="-3.0577971"
                        xFract="0.00284486"
                        y3="5.34144688"
                        yFract="0.67256893"
                        z3="8.35798308"
                        zFract="0.42331596"/>
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                        id="a7"
                        x3="0.03921241"
                        xFract="0.33416479"
                        y3="5.23986067"
                        yFract="0.65977769"
                        z3="8.35777913"
                        zFract="0.42330563"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="2.9992327"
                        xFract="0.66695975"
                        y3="5.39897572"
                        yFract="0.67981268"
                        z3="8.14165216"
                        zFract="0.41235921"/>
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                        id="a9"
                        x3="1.50418182"
                        xFract="0.22030618"
                        y3="0.89396142"
                        yFract="0.11256326"
                        z3="5.8411001"
                        zFract="0.29584062"/>
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                        id="a10"
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                        xFract="0.55001775"
                        y3="0.86944546"
                        yFract="0.10947633"
                        z3="5.80147038"
                        zFract="0.29383345"/>
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                        id="a11"
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                        xFract="0.88280437"
                        y3="0.88666245"
                        yFract="0.11164421"
                        z3="5.74065389"
                        zFract="0.29075321"/>
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                        id="a12"
                        x3="-0.02927557"
                        xFract="0.21651839"
                        y3="3.48982336"
                        yFract="0.43942153"
                        z3="5.81878772"
                        zFract="0.29471054"/>
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                        id="a13"
                        x3="2.99842923"
                        xFract="0.5483084"
                        y3="3.51574304"
                        yFract="0.44268521"
                        z3="5.88145779"
                        zFract="0.29788466"/>
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                        id="a14"
                        x3="6.07335246"
                        xFract="0.88327539"
                        y3="3.51034027"
                        yFract="0.44200492"
                        z3="5.83950912"
                        zFract="0.29576004"/>
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                        x3="-1.56092744"
                        xFract="0.21756907"
                        y3="6.15941091"
                        yFract="0.77556297"
                        z3="5.84963764"
                        zFract="0.29627303"/>
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                        id="a16"
                        x3="1.46856208"
                        xFract="0.54918657"
                        y3="6.17949929"
                        yFract="0.7780924"
                        z3="5.74651136"
                        zFract="0.29104988"/>
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                        id="a17"
                        x3="4.56580149"
                        xFract="0.88727162"
                        y3="6.18497012"
                        yFract="0.77878126"
                        z3="5.77766929"
                        zFract="0.29262797"/>
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                        id="a18"
                        x3="3.00579087"
                        xFract="0.77225668"
                        y3="7.06012315"
                        yFract="0.88897626"
                        z3="3.14524358"
                        zFract="0.15930061"/>
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                        id="a19"
                        x3="-0.05848062"
                        xFract="0.43999679"
                        y3="7.09007539"
                        yFract="0.8927477"
                        z3="3.14701284"
                        zFract="0.15939022"/>
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                        id="a20"
                        x3="-3.0933577"
                        xFract="0.10828684"
                        y3="7.07785009"
                        yFract="0.89120835"
                        z3="3.22251775"
                        zFract="0.1632144"/>
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                        xFract="0.77627959"
                        y3="4.44173143"
                        yFract="0.55928115"
                        z3="3.23202669"
                        zFract="0.16369601"/>
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                        xFract="0.44124187"
                        y3="4.43092431"
                        yFract="0.55792037"
                        z3="3.22890357"
                        zFract="0.16353783"/>
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                        id="a23"
                        x3="-1.54917828"
                        xFract="0.10818759"
                        y3="4.40167643"
                        yFract="0.55423762"
                        z3="3.220863"
                        zFract="0.16313059"/>
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                        id="a24"
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                        xFract="0.77661576"
                        y3="1.80228608"
                        yFract="0.22693507"
                        z3="3.18134207"
                        zFract="0.16112893"/>
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                        id="a25"
                        x3="3.05372949"
                        xFract="0.44583264"
                        y3="1.79226433"
                        yFract="0.22567318"
                        z3="3.22507836"
                        zFract="0.16334409"/>
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                        id="a26"
                        x3="-0.0078888"
                        xFract="0.10844856"
                        y3="1.73622992"
                        yFract="0.2186176"
                        z3="3.18181395"
                        zFract="0.16115283"/>
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                        y3="7.08259869"
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                        z3="6.86340183"
                        zFract="0.34761826"/>
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                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 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 a44" 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 a41" order="S"/>
                  <bond atomRefs2="a24 a61" 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 a60" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18HO18Ti26">
                  <atomArray count="18 1 18 26" elementType="C H O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1748.7237999999988</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">441.0000</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Ti C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 18 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">-572.05797086</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
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                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 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 a44" 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 a41" order="S"/>
                  <bond atomRefs2="a24 a61" 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 a60" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18HO18Ti26">
                  <atomArray count="18 1 18 26" elementType="C H O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1748.7237999999988</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
