<?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">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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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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                        y3="1.368983"
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                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="6.844915"
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                        z3="0.0000"
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                        xFract="0.83333333"
                        y3="6.844915"
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                        z3="1.368983"
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                        y3="5.475932"
                        yFract="0.5000"
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                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
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                        id="a21"
                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
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                        xFract="0.0000"
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                        y3="8.213898"
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                        id="a25"
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                        y3="1.368983"
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                        z3="2.737966"
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                        id="a26"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a27"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a28"
                        x3="1.93603436"
                        xFract="0.16666667"
                        y3="4.106949"
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                        id="a29"
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                        y3="6.844915"
                        yFract="0.6250"
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                        xFract="0.66746143"
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                  <bond atomRefs2="a83 a84" order="S"/>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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                         dictRef="v:pseudopotential"
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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">-666.33052705</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-666.27765397</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-666.30409051</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3805</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2405515E-03</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"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.73797"
                        yFract="0.25000037"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="2.73797"
                        yFract="0.25000037"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="2.73797"
                        yFract="0.25000037"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.47593"
                        yFract="0.49999982"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="5.47593"
                        yFract="0.49999982"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="5.47593"
                        yFract="0.49999982"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.2139"
                        yFract="0.75000018"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="8.2139"
                        yFract="0.75000018"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="8.2139"
                        yFract="0.75000018"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="5.8081"
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                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a50" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a66" order="S"/>
                  <bond atomRefs2="a42 a51" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a68" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a52" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a69" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a54" order="S"/>
                  <bond atomRefs2="a46 a70" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a46 a55" order="S"/>
                  <bond atomRefs2="a47 a71" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a47 a59" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a60" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a65" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a53 a66" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a65" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a54 a66" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a67" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a69" order="S"/>
                  <bond atomRefs2="a56 a68" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a57 a67" order="S"/>
                  <bond atomRefs2="a58 a70" order="S"/>
                  <bond atomRefs2="a58 a71" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a68 a80" order="S"/>
                  <bond atomRefs2="a68 a83" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a71 a83" order="S"/>
                  <bond atomRefs2="a73 a84" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a81" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
               </bondArray>
               <formula concise="C3H7Ir72NO">
                  <atomArray count="3 7 72 1 1" elementType="C H Ir N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13905.662200000013</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
