<?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">2025-11-03T12:32:54.000</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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                        y3="0.00020569"
                        yFract="0.0000259"
                        z3="8.35818191"
                        zFract="0.42332603"/>
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                        id="a2"
                        x3="-1.52705568"
                        xFract="0.33338368"
                        y3="7.94030965"
                        yFract="0.99980505"
                        z3="8.26508226"
                        zFract="0.41861071"/>
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                        id="a3"
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                        xFract="0.66734784"
                        y3="7.93932343"
                        yFract="0.99968087"
                        z3="8.2641383"
                        zFract="0.4185629"/>
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                        y3="2.5843109"
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                        z3="8.23488843"
                        zFract="0.41708145"/>
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                        xFract="0.67225147"
                        y3="2.67405175"
                        yFract="0.33670355"
                        z3="8.33948723"
                        zFract="0.42237918"/>
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                        id="a6"
                        x3="-2.99799712"
                        xFract="0.00582992"
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                        yFract="0.66549719"
                        z3="8.29517283"
                        zFract="0.42013474"/>
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                        xFract="0.34055488"
                        y3="5.3588552"
                        yFract="0.6747609"
                        z3="8.23150884"
                        zFract="0.41691028"/>
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                        id="a8"
                        x3="3.10424763"
                        xFract="0.67047647"
                        y3="5.27294312"
                        yFract="0.66394327"
                        z3="8.33211341"
                        zFract="0.42200571"/>
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                        x3="1.49824784"
                        xFract="0.2164363"
                        y3="0.8427713"
                        yFract="0.10611765"
                        z3="5.77083883"
                        zFract="0.29228202"/>
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                        xFract="0.54878096"
                        y3="0.85847799"
                        yFract="0.10809536"
                        z3="5.77927251"
                        zFract="0.29270917"/>
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                        y3="0.83182877"
                        yFract="0.10473982"
                        z3="5.78862864"
                        zFract="0.29318304"/>
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                        y3="3.49372059"
                        yFract="0.43991225"
                        z3="5.79900454"
                        zFract="0.29370856"/>
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                        xFract="0.55211621"
                        y3="3.50505854"
                        yFract="0.44133987"
                        z3="5.7580731"
                        zFract="0.29163546"/>
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                        xFract="0.88272708"
                        y3="3.48647372"
                        yFract="0.43899976"
                        z3="5.77045915"
                        zFract="0.29226279"/>
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                        yFract="0.77274406"
                        z3="5.75962557"
                        zFract="0.29171409"/>
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                        xFract="0.55025431"
                        y3="6.12894484"
                        yFract="0.77172683"
                        z3="5.76194471"
                        zFract="0.29183155"/>
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                        x3="4.54701061"
                        xFract="0.88315765"
                        y3="6.15217175"
                        yFract="0.77465145"
                        z3="5.83703223"
                        zFract="0.29563459"/>
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                        xFract="0.7750196"
                        y3="7.07651483"
                        yFract="0.89104022"
                        z3="3.21248953"
                        zFract="0.16270649"/>
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                        x3="-0.03829115"
                        xFract="0.44154555"
                        y3="7.07970626"
                        yFract="0.89144207"
                        z3="3.22034471"
                        zFract="0.16310434"/>
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                        id="a20"
                        x3="-3.09485345"
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                        y3="7.09764509"
                        yFract="0.89370084"
                        z3="3.18862349"
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                        y3="4.43855842"
                        yFract="0.55888162"
                        z3="3.22697774"
                        zFract="0.16344029"/>
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                        y3="4.43905844"
                        yFract="0.55894458"
                        z3="3.2098071"
                        zFract="0.16257063"/>
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                        x3="-1.5537908"
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                        y3="4.42445551"
                        yFract="0.55710585"
                        z3="3.17905432"
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                        xFract="0.77549129"
                        y3="1.78451689"
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                        zFract="0.16294258"/>
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                        xFract="0.4431433"
                        y3="1.78381721"
                        yFract="0.22460956"
                        z3="3.18009799"
                        zFract="0.16106592"/>
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                        x3="-0.05130854"
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                        yFract="0.22552447"
                        z3="3.22211141"
                        zFract="0.16319382"/>
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                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" 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 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="a46 a64" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18HIrO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1940.940799999999</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">450.0000</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 Ir 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ir H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 192.220 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 9.000 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">-585.20975428</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-585.25062947</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-585.22337934</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1841</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8235837E-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>
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                        yFract="0.00007927"
                        z3="8.35911424"
                        zFract="0.42337326"/>
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                        x3="-1.5267074"
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                        yFract="0.9997758"
                        z3="8.2659434"
                        zFract="0.41865433"/>
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                        yFract="0.66416059"
                        z3="8.33357449"
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                        z3="5.77329681"
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                        z3="5.79607317"
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                        yFract="0.10497918"
                        z3="5.78940423"
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                        z3="5.78189008"
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                        id="a13"
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                        yFract="0.44166485"
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                        zFract="0.29177519"/>
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                        x3="4.5484776"
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                        yFract="0.77460934"
                        z3="5.83929063"
                        zFract="0.29574898"/>
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                        zFract="0.16278325"/>
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                        yFract="0.55896706"
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                        z3="3.21886408"
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                        z3="7.04927763"
                        zFract="0.35703252"/>
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                        z3="7.05003623"
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                        z3="7.04957519"
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               <formula concise="C18HIrO18Ti26">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1940.940799999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
