<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-30T23:54:42.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="1.368983"
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                        xFract="0.5000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.83333333"
                        y3="4.106949"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.16666667"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
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                        x3="5.80810298"
                        xFract="0.5000"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
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                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.16666667"
                        y3="9.582881"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="9.582881"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.83333333"
                        y3="9.582881"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.368983"
                        zFract="0.06844915"/>
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                        x3="3.87206861"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
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                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.368983"
                        zFract="0.06844915"/>
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                        xFract="0.0000"
                        y3="2.737966"
                        yFract="0.2500"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="3.87206861"
                        xFract="0.33333333"
                        y3="2.737966"
                        yFract="0.2500"
                        z3="1.368983"
                        zFract="0.06844915"/>
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                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="2.737966"
                        yFract="0.2500"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="3.87206861"
                        xFract="0.33333333"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.213898"
                        yFract="0.7500"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="3.87206861"
                        xFract="0.33333333"
                        y3="8.213898"
                        yFract="0.7500"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="8.213898"
                        yFract="0.7500"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="1.93603436"
                        xFract="0.16666667"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="1.93603436"
                        xFract="0.16666667"
                        y3="4.106949"
                        yFract="0.3750"
                        z3="2.737966"
                        zFract="0.1368983"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="4.106949"
                        yFract="0.3750"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a30"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="4.106949"
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                        z3="2.737966"
                        zFract="0.1368983"/>
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                        y3="6.844915"
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                        z3="2.737966"
                        zFract="0.1368983"/>
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                        x3="5.80810298"
                        xFract="0.5000"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="2.737966"
                        zFract="0.1368983"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        xFract="0.16666667"
                        y3="9.582881"
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                        z3="2.737966"
                        zFract="0.1368983"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="9.582881"
                        yFract="0.8750"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a36"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="9.582881"
                        yFract="0.8750"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        xFract="0.99988516"
                        y3="10.95070179"
                        yFract="0.99989388"
                        z3="4.0697696"
                        zFract="0.20348848"/>
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                        xFract="0.33332927"
                        y3="10.95166632"
                        yFract="0.99998195"
                        z3="4.0670576"
                        zFract="0.20335288"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.74871285"
                        xFract="0.66706056"
                        y3="10.9513117"
                        yFract="0.99994957"
                        z3="4.0709644"
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                        z3="4.0731972"
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                        y3="2.74288131"
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                  <bond atomRefs2="a57 a60" order="S"/>
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                  <bond atomRefs2="a58 a70" order="S"/>
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                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a76" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
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                  <bond atomRefs2="a74 a78" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
               </bondArray>
               <formula concise="CH2Ir72O3">
                  <atomArray count="1 2 72 3" elementType="C H Ir O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13899.632900000013</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</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">0.1500</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">672.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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="4">PAW_PBE Ir 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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">-635.92401304</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-635.85927652</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-635.89164478</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3647</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5332290E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.616205953</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ir"
                        id="a1"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a2"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a3"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a4"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
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                  <bond atomRefs2="a56 a69" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
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                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
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                  <bond atomRefs2="a57 a67" order="S"/>
                  <bond atomRefs2="a58 a70" order="S"/>
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                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
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               </bondArray>
               <formula concise="CH2Ir72O3">
                  <atomArray count="1 2 72 3" elementType="C H Ir O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13899.632900000013</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
