<?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">2025-11-11T23:28:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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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>
               <atomArray>
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                        y3="7.93814121"
                        yFract="0.99953201"
                        z3="8.26318387"
                        zFract="0.41851456"/>
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                        id="a2"
                        x3="-1.48242072"
                        xFract="0.33125894"
                        y3="7.82925087"
                        yFract="0.98582107"
                        z3="8.23311364"
                        zFract="0.41699156"/>
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                        id="a3"
                        x3="6.28039878"
                        xFract="0.68607013"
                        y3="0.01937321"
                        yFract="0.00243938"
                        z3="8.32228796"
                        zFract="0.42150807"/>
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                        x3="7.6119477"
                        xFract="0.99338127"
                        y3="2.59430565"
                        yFract="0.32666231"
                        z3="8.29478269"
                        zFract="0.42011498"/>
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                        id="a5"
                        x3="4.71533752"
                        xFract="0.68281879"
                        y3="2.67849546"
                        yFract="0.33726308"
                        z3="8.25157021"
                        zFract="0.41792635"/>
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                        id="a6"
                        x3="-3.0159081"
                        xFract="0.00516325"
                        y3="5.30571766"
                        yFract="0.66807008"
                        z3="8.37448518"
                        zFract="0.42415176"/>
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                        id="a7"
                        x3="0.01354561"
                        xFract="0.33881099"
                        y3="5.35811581"
                        yFract="0.6746678"
                        z3="8.22849728"
                        zFract="0.41675775"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.14616372"
                        xFract="0.68187908"
                        y3="5.38145812"
                        yFract="0.67760695"
                        z3="8.22495894"
                        zFract="0.41657854"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.49587095"
                        xFract="0.21872107"
                        y3="0.88317884"
                        yFract="0.11120557"
                        z3="5.84195403"
                        zFract="0.29588387"/>
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                        id="a10"
                        x3="4.54698127"
                        xFract="0.55051515"
                        y3="0.86862363"
                        yFract="0.10937285"
                        z3="5.79877966"
                        zFract="0.29369717"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="7.59225875"
                        xFract="0.88290296"
                        y3="0.87360183"
                        yFract="0.10999968"
                        z3="5.76427116"
                        zFract="0.29194938"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.033124"
                        xFract="0.21722753"
                        y3="3.50775282"
                        yFract="0.44167912"
                        z3="5.84568468"
                        zFract="0.29607282"/>
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                        id="a13"
                        x3="3.01563473"
                        xFract="0.54966797"
                        y3="3.50753727"
                        yFract="0.44165198"
                        z3="5.85343877"
                        zFract="0.29646555"/>
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                        id="a14"
                        x3="6.08471522"
                        xFract="0.88493725"
                        y3="3.51705591"
                        yFract="0.44285052"
                        z3="5.79632211"
                        zFract="0.2935727"/>
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                        id="a15"
                        x3="-1.57972933"
                        xFract="0.21445526"
                        y3="6.14251787"
                        yFract="0.77343588"
                        z3="5.76125762"
                        zFract="0.29179675"/>
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                        id="a16"
                        x3="1.50408411"
                        xFract="0.55325878"
                        y3="6.18265514"
                        yFract="0.77848977"
                        z3="5.77592056"
                        zFract="0.2925394"/>
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                        id="a17"
                        x3="4.5589733"
                        xFract="0.88642648"
                        y3="6.18337293"
                        yFract="0.77858015"
                        z3="5.7753002"
                        zFract="0.29250798"/>
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                        id="a18"
                        x3="3.04781688"
                        xFract="0.7768619"
                        y3="7.06047998"
                        yFract="0.88902119"
                        z3="3.16435821"
                        zFract="0.16026873"/>
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                        id="a19"
                        x3="-0.05628604"
                        xFract="0.43914275"
                        y3="7.07270893"
                        yFract="0.890561"
                        z3="3.18814133"
                        zFract="0.1614733"/>
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                        id="a20"
                        x3="-3.09236"
                        xFract="0.10875093"
                        y3="7.0834935"
                        yFract="0.89191894"
                        z3="3.22025508"
                        zFract="0.1630998"/>
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                        id="a21"
                        x3="4.52698492"
                        xFract="0.77128599"
                        y3="4.4099196"
                        yFract="0.55527556"
                        z3="3.29510724"
                        zFract="0.16689092"/>
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                        id="a22"
                        x3="1.49082362"
                        xFract="0.44173821"
                        y3="4.43426195"
                        yFract="0.55834063"
                        z3="3.26639008"
                        zFract="0.16543645"/>
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                        id="a23"
                        x3="-1.53096679"
                        xFract="0.10827727"
                        y3="4.37155765"
                        yFract="0.55044521"
                        z3="3.22023316"
                        zFract="0.16309869"/>
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                        id="a24"
                        x3="6.08582328"
                        xFract="0.77606141"
                        y3="1.78578378"
                        yFract="0.22485718"
                        z3="3.18503223"
                        zFract="0.16131583"/>
                  <atom elementType="Ti"
                        id="a25"
                        x3="3.01853461"
                        xFract="0.44167848"
                        y3="1.78724015"
                        yFract="0.22504056"
                        z3="3.22723204"
                        zFract="0.16345317"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="-0.02653635"
                        xFract="0.10721957"
                        y3="1.74900749"
                        yFract="0.22022649"
                        z3="3.28565674"
                        zFract="0.16641227"/>
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                        x3="3.07405432"
                        xFract="0.77914123"
                        y3="7.05123963"
                        yFract="0.88785769"
                        z3="7.05846246"
                        zFract="0.35749771"/>
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                        x3="-0.01593543"
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                        y3="7.04843718"
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                        yFract="0.89165258"
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                        zFract="0.3577514"/>
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                        y3="4.39685326"
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                        z3="7.06738007"
                        zFract="0.35794937"/>
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                        xFract="0.44981449"
                        y3="4.49775512"
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                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a46 a59" order="S"/>
               </bondArray>
               <formula concise="C18HIrO13Ti26">
                  <atomArray count="18 1 1 13 26" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1860.9437999999993</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">420.0000</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 13 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">-540.01159784</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-540.01574177</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-540.01297915</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0728</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1066088E-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>
               <atomArray>
                  <atom elementType="Ti"
                        id="a1"
                        x3="0.03822968"
                        xFract="0.01300147"
                        y3="0.14029592"
                        yFract="0.01766538"
                        z3="8.25176906"
                        zFract="0.41793643"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.56473251"
                        xFract="0.32285214"
                        y3="7.83828775"
                        yFract="0.98695894"
                        z3="8.24974402"
                        zFract="0.41783387"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.30753361"
                        xFract="0.68754621"
                        y3="-0.00417954"
                        yFract="-0.00052627"
                        z3="8.2621147"
                        zFract="0.41846042"/>
                  <atom elementType="Ti"
                        id="a4"
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                        z3="8.33268248"
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                        z3="3.25219488"
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                        z3="3.20872585"
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
