<?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">2025-10-31T18:04:11.000</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="7.90227768"
                        yFract="0.99501625"
                        z3="8.30028062"
                        zFract="0.42039344"/>
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                        id="a2"
                        x3="6.27285974"
                        xFract="0.69222528"
                        y3="0.13019787"
                        yFract="0.01639388"
                        z3="8.30194149"
                        zFract="0.42047756"/>
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                        xFract="0.99491679"
                        y3="2.52246361"
                        yFract="0.31761631"
                        z3="8.41598013"
                        zFract="0.4262534"/>
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                        xFract="0.68050446"
                        y3="2.62434676"
                        yFract="0.33044494"
                        z3="8.30509324"
                        zFract="0.42063719"/>
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                        x3="-2.95617342"
                        xFract="0.00923349"
                        y3="5.26690468"
                        yFract="0.66318294"
                        z3="8.2469418"
                        zFract="0.41769193"/>
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                        id="a6"
                        x3="-0.10096281"
                        xFract="0.32222839"
                        y3="5.2930569"
                        yFract="0.6664759"
                        z3="8.19748525"
                        zFract="0.41518705"/>
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                        x3="1.53301639"
                        xFract="0.22140996"
                        y3="0.86155062"
                        yFract="0.10848225"
                        z3="5.90680365"
                        zFract="0.29916838"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.55781095"
                        xFract="0.55182996"
                        y3="0.87075015"
                        yFract="0.10964061"
                        z3="5.75665133"
                        zFract="0.29156345"/>
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                        id="a9"
                        x3="7.6722278"
                        xFract="0.88929623"
                        y3="0.83664026"
                        yFract="0.10534566"
                        z3="5.8134116"
                        zFract="0.29443825"/>
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                        id="a10"
                        x3="-0.06746177"
                        xFract="0.21504086"
                        y3="3.53249512"
                        yFract="0.44479455"
                        z3="5.71338712"
                        zFract="0.2893722"/>
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                        y3="3.50370326"
                        yFract="0.44116922"
                        z3="5.89912439"
                        zFract="0.29877944"/>
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                        id="a12"
                        x3="6.06440722"
                        xFract="0.88179918"
                        y3="3.50238619"
                        yFract="0.44100338"
                        z3="5.74693467"
                        zFract="0.29107132"/>
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                        id="a13"
                        x3="-1.5885454"
                        xFract="0.21595962"
                        y3="6.18168258"
                        yFract="0.77836731"
                        z3="5.74189263"
                        zFract="0.29081595"/>
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                        id="a14"
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                        xFract="0.55806764"
                        y3="6.16209431"
                        yFract="0.77590085"
                        z3="5.87984706"
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                        xFract="0.88473858"
                        y3="6.1683166"
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                        z3="5.94715324"
                        zFract="0.30121201"/>
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                        id="a16"
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                        xFract="0.77418817"
                        y3="7.01755662"
                        yFract="0.88361649"
                        z3="3.25818937"
                        zFract="0.1650211"/>
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                        x3="0.00177073"
                        xFract="0.44634431"
                        y3="7.0865392"
                        yFract="0.89230244"
                        z3="3.22047838"
                        zFract="0.16311111"/>
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                        id="a18"
                        x3="-3.10981493"
                        xFract="0.10703355"
                        y3="7.08644795"
                        yFract="0.89229095"
                        z3="3.22417368"
                        zFract="0.16329827"/>
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                        id="a19"
                        x3="4.52552558"
                        xFract="0.77211203"
                        y3="4.42556784"
                        yFract="0.55724591"
                        z3="3.26352324"
                        zFract="0.16529125"/>
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                        id="a20"
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                        xFract="0.44230637"
                        y3="4.43632723"
                        yFract="0.55860068"
                        z3="3.2234469"
                        zFract="0.16326146"/>
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                        x3="-1.55279379"
                        xFract="0.11171787"
                        y3="4.46401263"
                        yFract="0.56208669"
                        z3="3.11586952"
                        zFract="0.15781287"/>
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                        id="a22"
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                        xFract="0.77597286"
                        y3="1.74019608"
                        yFract="0.219117"
                        z3="3.14190663"
                        zFract="0.1591316"/>
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                        id="a23"
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                        xFract="0.44226278"
                        y3="1.79269383"
                        yFract="0.22572726"
                        z3="3.21279971"
                        zFract="0.1627222"/>
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                        id="a24"
                        x3="-0.01540006"
                        xFract="0.10643937"
                        y3="1.71732639"
                        yFract="0.21623736"
                        z3="3.24391223"
                        zFract="0.16429799"/>
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                        x3="3.03649828"
                        xFract="0.77514219"
                        y3="7.05276899"
                        yFract="0.88805026"
                        z3="7.05217891"
                        zFract="0.35717946"/>
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                        id="a26"
                        x3="-0.01453262"
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                        y3="7.04681927"
                        yFract="0.8873011"
                        z3="7.06148686"
                        zFract="0.35765089"/>
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                        zFract="0.35803374"/>
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                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" 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"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C18HIrO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1765.2097999999994</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">400.0000</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">24 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">-516.52816140</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-516.56639857</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-516.54090712</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6907</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6848170E-05</array>
                  </module>
               </property>
            </propertyList>
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                  <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>
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                        zFract="0.29164706"/>
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                        z3="5.81316653"
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                        xFract="0.2224845"
                        y3="3.63780251"
                        yFract="0.45805434"
                        z3="2.22312563"
                        zFract="0.11259709"/>
                  <atom elementType="O"
                        id="a53"
                        x3="1.56168624"
                        xFract="0.22244012"
                        y3="0.82825588"
                        yFract="0.10428994"
                        z3="2.22308621"
                        zFract="0.11259509"/>
                  <atom elementType="O"
                        id="a54"
                        x3="4.55517767"
                        xFract="0.55581348"
                        y3="0.93858462"
                        yFract="0.11818199"
                        z3="2.22263537"
                        zFract="0.11257226"/>
                  <atom elementType="O"
                        id="a55"
                        x3="7.62007608"
                        xFract="0.88510295"
                        y3="0.86036532"
                        yFract="0.108333"
                        z3="2.21912528"
                        zFract="0.11239448"/>
                  <atom elementType="Ir"
                        id="a56"
                        x3="1.38537277"
                        xFract="0.32434834"
                        y3="2.75232094"
                        yFract="0.34655882"
                        z3="8.09458624"
                        zFract="0.40997542"/>
                  <atom elementType="H"
                        id="a57"
                        x3="1.62067267"
                        xFract="0.34021316"
                        y3="2.59676186"
                        yFract="0.32697158"
                        z3="9.80502334"
                        zFract="0.49660581"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a56" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" 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"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C18HIrO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Ir O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1765.2097999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
