<?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">2025-11-11T12:14:32.000</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>
               </crystal>
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                        y3="7.92047852"
                        yFract="0.99730801"
                        z3="8.33631139"
                        zFract="0.42221833"/>
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                        x3="-1.40952527"
                        xFract="0.34602391"
                        y3="7.93751483"
                        yFract="0.99945314"
                        z3="8.34311757"
                        zFract="0.42256305"/>
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                        xFract="0.67172495"
                        y3="0.01195321"
                        yFract="0.00150509"
                        z3="8.38121199"
                        zFract="0.42449246"/>
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                        z3="8.33816773"
                        zFract="0.42231235"/>
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                        xFract="0.67738631"
                        y3="2.60763733"
                        yFract="0.32834097"
                        z3="8.30732788"
                        zFract="0.42075037"/>
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                        yFract="0.66947319"
                        z3="8.35881115"
                        zFract="0.4233579"/>
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                        xFract="0.34590376"
                        y3="5.39928394"
                        yFract="0.67985149"
                        z3="8.34460706"
                        zFract="0.42263849"/>
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                        id="a8"
                        x3="3.08920173"
                        xFract="0.67751272"
                        y3="5.41076517"
                        yFract="0.68129715"
                        z3="8.30690002"
                        zFract="0.4207287"/>
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                        id="a9"
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                        xFract="0.216495"
                        y3="0.8434925"
                        yFract="0.10620846"
                        z3="5.81286469"
                        zFract="0.29441055"/>
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                        id="a10"
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                        xFract="0.54925808"
                        y3="0.87944878"
                        yFract="0.1107359"
                        z3="5.77343517"
                        zFract="0.29241352"/>
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                        id="a11"
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                        xFract="0.88704469"
                        y3="0.88576725"
                        yFract="0.11153149"
                        z3="5.78231606"
                        zFract="0.29286332"/>
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                        xFract="0.21668161"
                        y3="3.5200758"
                        yFract="0.44323077"
                        z3="5.81033863"
                        zFract="0.29428261"/>
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                        x3="3.0515953"
                        xFract="0.55474042"
                        y3="3.5258211"
                        yFract="0.44395419"
                        z3="5.8302375"
                        zFract="0.29529045"/>
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                        xFract="0.88667965"
                        y3="3.53647629"
                        yFract="0.44529584"
                        z3="5.78148602"
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                        y3="6.1582873"
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                        z3="5.80269215"
                        zFract="0.29389533"/>
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                        xFract="0.54914522"
                        y3="6.13093443"
                        yFract="0.77197735"
                        z3="5.78154328"
                        zFract="0.29282418"/>
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                        xFract="0.88490232"
                        y3="6.15948295"
                        yFract="0.77557204"
                        z3="5.79884047"
                        zFract="0.29370025"/>
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                        xFract="0.77477316"
                        y3="7.04985441"
                        yFract="0.88768327"
                        z3="3.2184402"
                        zFract="0.16300788"/>
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                        y3="7.0811736"
                        yFract="0.89162683"
                        z3="3.22279239"
                        zFract="0.16322831"/>
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                        yFract="0.89114741"
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                        y3="4.40186719"
                        yFract="0.55426164"
                        z3="3.22366251"
                        zFract="0.16327238"/>
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                        y3="4.40406074"
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                        z3="3.22403567"
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                        xFract="0.11459803"
                        y3="4.4313878"
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                        z3="3.18282149"
                        zFract="0.16120386"/>
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                        id="a24"
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                        xFract="0.77643109"
                        y3="1.78184676"
                        yFract="0.22436145"
                        z3="3.18619121"
                        zFract="0.16137453"/>
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                        id="a25"
                        x3="3.03480256"
                        xFract="0.44269042"
                        y3="1.7751366"
                        yFract="0.22351654"
                        z3="3.20360134"
                        zFract="0.16225632"/>
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                        id="a26"
                        x3="-0.02847082"
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                        y3="1.75349139"
                        yFract="0.22079108"
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                        zFract="0.35749112"/>
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                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C18HIrO14Ti26">
                  <atomArray count="18 1 1 14 26" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1876.9431999999993</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">426.0000</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 14 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">-551.35038942</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-551.32980821</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-551.34352902</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2639</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9281154E-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>
                  <atom elementType="Ti"
                        id="a1"
                        x3="9.14218099"
                        xFract="0.99654148"
                        y3="-0.00593957"
                        yFract="-0.00074788"
                        z3="8.35106342"
                        zFract="0.4229655"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.55314017"
                        xFract="0.3263302"
                        y3="7.87345377"
                        yFract="0.99138687"
                        z3="8.22838969"
                        zFract="0.41675231"/>
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         </module>
      </module>
   </module>
</module>
