<?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">2025-10-31T18:03:50.000</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="0.99326336"
                        z3="8.29840118"
                        zFract="0.42029825"/>
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                        x3="6.32931974"
                        xFract="0.70027852"
                        y3="0.16032165"
                        yFract="0.02018692"
                        z3="8.34192641"
                        zFract="0.42250272"/>
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                        y3="2.57487407"
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                        z3="8.36750091"
                        zFract="0.42379802"/>
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                        y3="2.64014407"
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                        y3="5.26766361"
                        yFract="0.6632785"
                        z3="8.25374284"
                        zFract="0.41803639"/>
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                        x3="-0.07270617"
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                        y3="5.29400365"
                        yFract="0.66659511"
                        z3="8.17786122"
                        zFract="0.41419313"/>
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                        xFract="0.21630699"
                        y3="0.82908081"
                        yFract="0.10439381"
                        z3="5.94059505"
                        zFract="0.30087985"/>
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                        id="a8"
                        x3="4.53291244"
                        xFract="0.54826478"
                        y3="0.85724732"
                        yFract="0.1079404"
                        z3="5.76154114"
                        zFract="0.29181111"/>
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                        id="a9"
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                        xFract="0.88856329"
                        y3="0.84054678"
                        yFract="0.10583755"
                        z3="5.83757263"
                        zFract="0.29566196"/>
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                        y3="3.50463651"
                        yFract="0.44128673"
                        z3="5.73476087"
                        zFract="0.29045474"/>
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                        y3="3.51345658"
                        yFract="0.44239731"
                        z3="5.90078092"
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                        y3="3.50173559"
                        yFract="0.44092146"
                        z3="5.7536062"
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                        x3="-1.58475575"
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                        y3="6.14891027"
                        yFract="0.77424078"
                        z3="5.75110936"
                        zFract="0.29128276"/>
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                        y3="6.15388823"
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                        z3="5.88569487"
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                        z3="5.95688924"
                        zFract="0.30170512"/>
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                        xFract="0.77563766"
                        y3="7.02281516"
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                        z3="3.2672057"
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                        xFract="0.44950271"
                        y3="7.07949668"
                        yFract="0.89141568"
                        z3="3.21827455"
                        zFract="0.16299949"/>
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                        y3="7.07337724"
                        yFract="0.89064515"
                        z3="3.26189751"
                        zFract="0.16520891"/>
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                        xFract="0.77255449"
                        y3="4.42056892"
                        yFract="0.55661647"
                        z3="3.25526133"
                        zFract="0.1648728"/>
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                        xFract="0.44244228"
                        y3="4.42709451"
                        yFract="0.55743814"
                        z3="3.26604041"
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                        x3="-1.55410778"
                        xFract="0.11174484"
                        y3="4.46671691"
                        yFract="0.5624272"
                        z3="3.11955258"
                        zFract="0.15799941"/>
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                        y3="1.73473288"
                        yFract="0.2184291"
                        z3="3.18372774"
                        zFract="0.16124976"/>
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                        xFract="0.44183258"
                        y3="1.79394276"
                        yFract="0.22588452"
                        z3="3.22331343"
                        zFract="0.1632547"/>
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                        id="a24"
                        x3="-0.00125787"
                        xFract="0.10859068"
                        y3="1.72700219"
                        yFract="0.21745569"
                        z3="3.26473394"
                        zFract="0.16535257"/>
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                        xFract="0.77493732"
                        y3="7.05250945"
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                        z3="7.0578267"
                        zFract="0.35746551"/>
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                        y3="7.04611824"
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                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" 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"/>
               </bondArray>
               <formula concise="C18CoO13Ti24">
                  <atomArray count="18 1 13 24" elementType="C Co O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1631.9259999999992</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Co 02Aug2007</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Co</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 58.933</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 9.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">24 18 13 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">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-510.12767394</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-510.16923518</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-510.14152769</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7124</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6862027E-05</array>
                  </module>
               </property>
            </propertyList>
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                  <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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               <formula concise="C18CoO13Ti24">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
