<?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">2025-10-31T18:04:47.000</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="7.91741018"
                        yFract="0.99692166"
                        z3="8.32464777"
                        zFract="0.42162759"/>
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                        id="a2"
                        x3="-1.43125111"
                        xFract="0.34370745"
                        y3="7.93835111"
                        yFract="0.99955844"
                        z3="8.32510603"
                        zFract="0.4216508"/>
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                        id="a3"
                        x3="6.15441219"
                        xFract="0.67183963"
                        y3="0.01155517"
                        yFract="0.00145497"
                        z3="8.3817897"
                        zFract="0.42452172"/>
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                        xFract="0.99598896"
                        y3="2.60885704"
                        yFract="0.32849455"
                        z3="8.31833796"
                        zFract="0.42130801"/>
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                        xFract="0.67735038"
                        y3="2.60750153"
                        yFract="0.32832387"
                        z3="8.30548062"
                        zFract="0.42065681"/>
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                        id="a6"
                        x3="-3.01741357"
                        xFract="0.00547981"
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                        yFract="0.66903153"
                        z3="8.35285199"
                        zFract="0.42305608"/>
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                        id="a7"
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                        xFract="0.34595011"
                        y3="5.39855099"
                        yFract="0.6797592"
                        z3="8.34174753"
                        zFract="0.42249366"/>
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                        id="a8"
                        x3="3.08471719"
                        xFract="0.67370809"
                        y3="5.35810096"
                        yFract="0.67466593"
                        z3="8.33089263"
                        zFract="0.42194388"/>
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                        id="a9"
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                        xFract="0.21743611"
                        y3="0.85796995"
                        yFract="0.10803139"
                        z3="5.84015673"
                        zFract="0.29579284"/>
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                        xFract="0.54896364"
                        y3="0.87305853"
                        yFract="0.10993127"
                        z3="5.7744364"
                        zFract="0.29246423"/>
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                        id="a11"
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                        xFract="0.88907107"
                        y3="0.87804879"
                        yFract="0.11055962"
                        z3="5.78080899"
                        zFract="0.29278699"/>
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                        x3="-0.00955852"
                        xFract="0.22083127"
                        y3="3.52417698"
                        yFract="0.44374717"
                        z3="5.83528804"
                        zFract="0.29554625"/>
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                        id="a13"
                        x3="3.02370524"
                        xFract="0.55049772"
                        y3="3.50673824"
                        yFract="0.44155137"
                        z3="5.84238722"
                        zFract="0.29590581"/>
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                        x3="6.08980423"
                        xFract="0.88534688"
                        y3="3.51474793"
                        yFract="0.44255991"
                        z3="5.76040783"
                        zFract="0.29175371"/>
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                        x3="-1.57799405"
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                        y3="6.14552585"
                        yFract="0.77381463"
                        z3="5.77243889"
                        zFract="0.29236306"/>
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                        id="a16"
                        x3="1.49893911"
                        xFract="0.54947851"
                        y3="6.13152181"
                        yFract="0.77205131"
                        z3="5.77813486"
                        zFract="0.29265155"/>
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                        id="a17"
                        x3="4.55294675"
                        xFract="0.88283882"
                        y3="6.13682586"
                        yFract="0.77271917"
                        z3="5.77228686"
                        zFract="0.29235536"/>
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                        xFract="0.77469556"
                        y3="7.07875936"
                        yFract="0.89132284"
                        z3="3.21268184"
                        zFract="0.16271623"/>
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                        id="a19"
                        x3="-0.03548077"
                        xFract="0.44206235"
                        y3="7.08304724"
                        yFract="0.89186275"
                        z3="3.21885068"
                        zFract="0.16302867"/>
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                        x3="-3.09000809"
                        xFract="0.11005483"
                        y3="7.10013066"
                        yFract="0.89401381"
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                        zFract="0.16104903"/>
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                        xFract="0.7750365"
                        y3="4.42414887"
                        yFract="0.55706724"
                        z3="3.18139419"
                        zFract="0.16113157"/>
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                        xFract="0.44215759"
                        y3="4.43819294"
                        yFract="0.5588356"
                        z3="3.22037275"
                        zFract="0.16310576"/>
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                        id="a23"
                        x3="-1.53209884"
                        xFract="0.11113638"
                        y3="4.41893171"
                        yFract="0.55641032"
                        z3="3.1606021"
                        zFract="0.16007849"/>
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                        id="a24"
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                        xFract="0.77520588"
                        y3="1.75354079"
                        yFract="0.2207973"
                        z3="3.21808007"
                        zFract="0.16298964"/>
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                        id="a25"
                        x3="3.05711078"
                        xFract="0.44559491"
                        y3="1.78263173"
                        yFract="0.22446029"
                        z3="3.21693136"
                        zFract="0.16293146"/>
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                        id="a26"
                        x3="-0.02771343"
                        xFract="0.10751707"
                        y3="1.75577165"
                        yFract="0.2210782"
                        z3="3.2274747"
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                        yFract="0.8875805"
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                        zFract="0.35746201"/>
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                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a59" 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 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C18HIrO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1892.9425999999992</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">432.0000</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 15 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">-561.30557384</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-561.34842552</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-561.31985773</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4072</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9253829E-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="4.54567576"
                        xFract="0.99414807"
                        y3="7.91742456"
                        yFract="0.99692346"
                        z3="8.32465624"
                        zFract="0.42162803"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.4312562"
                        xFract="0.34370761"
                        y3="7.9383624"
                        yFract="0.99955985"
                        z3="8.32509501"
                        zFract="0.42165025"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.15442982"
                        xFract="0.67184195"
                        y3="0.01156185"
                        yFract="0.00145581"
                        z3="8.38178838"
                        zFract="0.42452166"/>
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                        x3="7.62746641"
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                        yFract="0.328496"
                        z3="8.31833549"
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                        z3="8.30547466"
                        zFract="0.42065652"/>
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                        z3="8.3528478"
                        zFract="0.42305588"/>
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                        z3="5.83529484"
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                        z3="5.84239281"
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                        z3="5.76041053"
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                        z3="5.77244252"
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                        z3="5.7781426"
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                        z3="5.77229369"
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                        z3="3.21269353"
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                        z3="3.21885366"
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                        z3="3.22037821"
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                        z3="3.16060402"
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                        z3="3.21808992"
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                        z3="3.2169329"
                        zFract="0.16293154"/>
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                        z3="3.2274818"
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                        z3="7.0577987"
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
