<?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">2025-11-09T10:36:32.000</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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                        yFract="0.99598726"
                        z3="8.21984542"
                        zFract="0.41631955"/>
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                        xFract="0.35257679"
                        y3="7.93624811"
                        yFract="0.99929364"
                        z3="8.2600882"
                        zFract="0.41835777"/>
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                        zFract="0.41799559"/>
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                        z3="8.40675905"
                        zFract="0.42578637"/>
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                        xFract="0.35188477"
                        y3="5.43934807"
                        yFract="0.68489617"
                        z3="8.27978666"
                        zFract="0.41935546"/>
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                        x3="3.07768252"
                        xFract="0.67750044"
                        y3="5.43052197"
                        yFract="0.68378483"
                        z3="8.29945492"
                        zFract="0.42035162"/>
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                        xFract="0.2207469"
                        y3="0.8830721"
                        yFract="0.11119213"
                        z3="5.90303372"
                        zFract="0.29897744"/>
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                        xFract="0.55077665"
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                        yFract="0.10777803"
                        z3="5.74424928"
                        zFract="0.29093531"/>
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                        yFract="0.1071937"
                        z3="5.75233942"
                        zFract="0.29134506"/>
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                        yFract="0.44182194"
                        z3="5.90566245"
                        zFract="0.29911058"/>
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                        xFract="0.54771151"
                        y3="3.497729"
                        yFract="0.44041697"
                        z3="5.92543219"
                        zFract="0.30011188"/>
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                        y3="3.52439466"
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                        z3="5.77045875"
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                        z3="5.77230423"
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                        z3="5.7559747"
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                        y3="6.14318713"
                        yFract="0.77352015"
                        z3="5.77307129"
                        zFract="0.29239509"/>
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                        z3="3.16038156"
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                        y3="7.0599829"
                        yFract="0.8889586"
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                        zFract="0.1594218"/>
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                        z3="3.24696881"
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                        yFract="0.55559786"
                        z3="3.25356077"
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                        y3="4.36371213"
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                        z3="3.22303682"
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                        id="a24"
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                        xFract="0.43956273"
                        y3="1.77325327"
                        yFract="0.2232794"
                        z3="3.24370551"
                        zFract="0.16428752"/>
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                        id="a26"
                        x3="-0.03933035"
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                        y3="1.74145399"
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                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" 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 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
               </bondArray>
               <formula concise="C18O15Ti26">
                  <atomArray count="18 15 26" elementType="C O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1700.725599999999</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">422.0000</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="3">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ti C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">47.880 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">26 18 15</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">-545.50608470</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-545.50003708</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-545.50406882</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4419</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2040793E-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>
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                        y3="7.91002422"
                        yFract="0.99599165"
                        z3="8.21982112"
                        zFract="0.41631833"/>
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                        x3="-1.34857552"
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                        y3="7.93629327"
                        yFract="0.99929932"
                        z3="8.26004198"
                        zFract="0.41835544"/>
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                        z3="8.25289577"
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                        id="a6"
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                        z3="8.2797483"
                        zFract="0.41935353"/>
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                        id="a8"
                        x3="3.07781169"
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                        yFract="0.68379013"
                        z3="8.29941946"
                        zFract="0.42034983"/>
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                        id="a9"
                        x3="1.51462987"
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                        yFract="0.11119686"
                        z3="5.90299317"
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                        yFract="0.10778251"
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                        z3="5.75230752"
                        zFract="0.29134345"/>
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                        x3="-0.00454773"
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                        z3="5.9056272"
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                        z3="5.9253961"
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                        zFract="0.16319446"/>
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                        y3="4.40703241"
                        yFract="0.55491201"
                        z3="3.24693132"
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                        zFract="0.16478498"/>
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                        zFract="0.16323882"/>
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                        z3="3.18015137"
                        zFract="0.16106863"/>
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                        z3="3.2436762"
                        zFract="0.16428604"/>
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                        yFract="0.21927945"
                        z3="3.28548118"
                        zFract="0.16640338"/>
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                        yFract="0.88764573"
                        z3="7.0597853"
                        zFract="0.35756472"/>
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                  <bond atomRefs2="a22 a52" order="S"/>
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                  <bond atomRefs2="a26 a57" order="S"/>
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               <formula concise="C18O15Ti26">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1700.725599999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
