<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-03T13:46:32.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.213898001</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="1.368983"
                        xFract="0.1250"
                        y3="1.36898303"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a2"
                        x3="4.106949"
                        xFract="0.3750"
                        y3="1.36898303"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a3"
                        x3="6.844915"
                        xFract="0.6250"
                        y3="1.36898303"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a4"
                        x3="9.582881"
                        xFract="0.8750"
                        y3="1.36898303"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="1.368983"
                        xFract="0.1250"
                        y3="4.106949"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="4.106949"
                        xFract="0.3750"
                        y3="4.106949"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="6.844915"
                        xFract="0.6250"
                        y3="4.106949"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="9.582881"
                        xFract="0.8750"
                        y3="4.106949"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="1.368983"
                        xFract="0.1250"
                        y3="6.84491497"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="4.106949"
                        xFract="0.3750"
                        y3="6.84491497"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="6.844915"
                        xFract="0.6250"
                        y3="6.84491497"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="9.582881"
                        xFract="0.8750"
                        y3="6.84491497"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="2.737966"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="5.475932"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="8.213898"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.73796597"
                        yFract="0.33333333"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="2.737966"
                        xFract="0.2500"
                        y3="2.73796597"
                        yFract="0.33333333"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="5.475932"
                        xFract="0.5000"
                        y3="2.73796597"
                        yFract="0.33333333"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="8.213898"
                        xFract="0.7500"
                        y3="2.73796597"
                        yFract="0.33333333"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.47593203"
                        yFract="0.66666667"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="2.737966"
                        xFract="0.2500"
                        y3="5.47593203"
                        yFract="0.66666667"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="5.475932"
                        xFract="0.5000"
                        y3="5.47593203"
                        yFract="0.66666667"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="8.213898"
                        xFract="0.7500"
                        y3="5.47593203"
                        yFract="0.66666667"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="1.35545548"
                        xFract="0.12376482"
                        y3="1.36381221"
                        yFract="0.16603715"
                        z3="3.857248"
                        zFract="0.1928624"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.12008105"
                        xFract="0.37619907"
                        y3="1.38031336"
                        yFract="0.16804608"
                        z3="3.8463616"
                        zFract="0.19231808"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.85712173"
                        xFract="0.62611458"
                        y3="1.38018432"
                        yFract="0.16803037"
                        z3="3.874826"
                        zFract="0.1937413"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.5649988"
                        xFract="0.8733672"
                        y3="1.36882581"
                        yFract="0.16664753"
                        z3="3.8630284"
                        zFract="0.19315142"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.35523545"
                        xFract="0.12374473"
                        y3="4.10875343"
                        yFract="0.50021968"
                        z3="3.8965214"
                        zFract="0.19482607"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.07329524"
                        xFract="0.37192712"
                        y3="4.13443049"
                        yFract="0.50334573"
                        z3="3.903766"
                        zFract="0.1951883"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.82954592"
                        xFract="0.62359667"
                        y3="4.10622018"
                        yFract="0.49991127"
                        z3="3.8547554"
                        zFract="0.19273777"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.58278813"
                        xFract="0.87499152"
                        y3="4.11377015"
                        yFract="0.50083044"
                        z3="3.868989"
                        zFract="0.19344945"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.38203817"
                        xFract="0.12619205"
                        y3="6.82456677"
                        yFract="0.83085604"
                        z3="3.9095858"
                        zFract="0.19547929"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.09242935"
                        xFract="0.37367423"
                        y3="6.85283613"
                        yFract="0.83429769"
                        z3="3.8880136"
                        zFract="0.19440068"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.83868481"
                        xFract="0.62443113"
                        y3="6.85707253"
                        yFract="0.83481345"
                        z3="3.8518666"
                        zFract="0.19259333"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.59450936"
                        xFract="0.87606177"
                        y3="6.84584922"
                        yFract="0.83344707"
                        z3="3.867481"
                        zFract="0.19337405"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="10.9441724"
                        xFract="0.99929769"
                        y3="0.01706774"
                        yFract="0.00207791"
                        z3="5.7078514"
                        zFract="0.28539257"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.74966796"
                        xFract="0.25106849"
                        y3="0.03860179"
                        yFract="0.00469957"
                        z3="5.6930618"
                        zFract="0.28465309"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.48060472"
                        xFract="0.50042666"
                        y3="0.02239396"
                        yFract="0.00272635"
                        z3="5.7038308"
                        zFract="0.28519154"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.2094131"
                        xFract="0.74959049"
                        y3="8.21086855"
                        yFract="0.99963118"
                        z3="5.6944252"
                        zFract="0.28472126"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="10.93739057"
                        xFract="0.99867845"
                        y3="2.7198011"
                        yFract="0.33112185"
                        z3="5.7083736"
                        zFract="0.28541868"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.72315196"
                        xFract="0.24864735"
                        y3="2.70236924"
                        yFract="0.32899961"
                        z3="5.6885828"
                        zFract="0.28442914"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.47388992"
                        xFract="0.49981354"
                        y3="2.74238916"
                        yFract="0.33387183"
                        z3="5.7051362"
                        zFract="0.28525681"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="8.20707663"
                        xFract="0.74937715"
                        y3="2.75219162"
                        yFract="0.33506523"
                        z3="5.6967096"
                        zFract="0.28483548"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="10.8925509"
                        xFract="0.9945842"
                        y3="5.47870381"
                        yFract="0.66700412"
                        z3="5.7124798"
                        zFract="0.28562399"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="2.72992788"
                        xFract="0.24926605"
                        y3="5.47075908"
                        yFract="0.66603689"
                        z3="5.807937"
                        zFract="0.29039685"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="5.50766722"
                        xFract="0.5028977"
                        y3="5.4959194"
                        yFract="0.66910003"
                        z3="5.6759116"
                        zFract="0.28379558"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="8.19797881"
                        xFract="0.74854644"
                        y3="5.48344462"
                        yFract="0.66758129"
                        z3="5.6951662"
                        zFract="0.28475831"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.21462198"
                        xFract="0.20221416"
                        y3="4.24751327"
                        yFract="0.51711298"
                        z3="8.1251196"
                        zFract="0.40625598"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.56946196"
                        xFract="0.32592278"
                        y3="6.8760877"
                        yFract="0.83712845"
                        z3="8.1303462"
                        zFract="0.40651731"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.70492644"
                        xFract="0.33829186"
                        y3="3.25632471"
                        yFract="0.39644085"
                        z3="9.148904"
                        zFract="0.4574452"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.45429791"
                        xFract="0.49802462"
                        y3="3.40727332"
                        yFract="0.41481807"
                        z3="9.521915"
                        zFract="0.47609575"/>
                  <atom elementType="H"
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                        y3="3.47630784"
                        yFract="0.42322267"
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                  <atom elementType="H"
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                        yFract="0.63535497"
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
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                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a7 a11" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a10 a23" order="S"/>
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                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="C3H8Ir48N2">
                  <atomArray count="3 8 48 2" elementType="C H Ir N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9290.4615</scalar>
               </property>
            </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">462.0000</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 N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ir H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">192.220 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">9.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 8 3 2</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="5">1 2 3 4 5</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">-470.81199039</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-470.76637541</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-470.78918290</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.2092</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4648039E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.213898001</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="1.36898"
                        xFract="0.12499973"
                        y3="1.36898"
                        yFract="0.1666663"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a2"
                        x3="4.10695"
                        xFract="0.37500009"
                        y3="1.36898"
                        yFract="0.1666663"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a3"
                        x3="6.84492"
                        xFract="0.62500046"
                        y3="1.36898"
                        yFract="0.1666663"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a4"
                        x3="9.58288"
                        xFract="0.87499991"
                        y3="1.36898"
                        yFract="0.1666663"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="1.36898"
                        xFract="0.12499973"
                        y3="4.10695"
                        yFract="0.50000012"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="4.10695"
                        xFract="0.37500009"
                        y3="4.10695"
                        yFract="0.50000012"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="6.84492"
                        xFract="0.62500046"
                        y3="4.10695"
                        yFract="0.50000012"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="9.58288"
                        xFract="0.87499991"
                        y3="4.10695"
                        yFract="0.50000012"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="1.36898"
                        xFract="0.12499973"
                        y3="6.84492"
                        yFract="0.83333394"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="4.10695"
                        xFract="0.37500009"
                        y3="6.84492"
                        yFract="0.83333394"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="6.84492"
                        xFract="0.62500046"
                        y3="6.84492"
                        yFract="0.83333394"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="9.58288"
                        xFract="0.87499991"
                        y3="6.84492"
                        yFract="0.83333394"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="2.73797"
                        xFract="0.25000037"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="5.47593"
                        xFract="0.49999982"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="8.2139"
                        xFract="0.75000018"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="2.73797"
                        xFract="0.25000037"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="5.47593"
                        xFract="0.49999982"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="8.2139"
                        xFract="0.75000018"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="2.73797"
                        xFract="0.25000037"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="5.47593"
                        xFract="0.49999982"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="8.2139"
                        xFract="0.75000018"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="1.35629"
                        xFract="0.12384102"
                        y3="1.36049"
                        yFract="0.16563269"
                        z3="3.86717"
                        zFract="0.1933585"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.11658"
                        xFract="0.37587939"
                        y3="1.36688"
                        yFract="0.16641064"
                        z3="3.86671"
                        zFract="0.1933355"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.85815"
                        xFract="0.62620847"
                        y3="1.36605"
                        yFract="0.16630959"
                        z3="3.87218"
                        zFract="0.193609"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.57272"
                        xFract="0.87407221"
                        y3="1.3662"
                        yFract="0.16632785"
                        z3="3.88343"
                        zFract="0.1941715"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.37538"
                        xFract="0.1255841"
                        y3="4.11676"
                        yFract="0.50119444"
                        z3="3.89991"
                        zFract="0.1949955"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.09117"
                        xFract="0.37355924"
                        y3="4.12897"
                        yFract="0.50268094"
                        z3="3.90519"
                        zFract="0.1952595"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.84282"
                        xFract="0.62480871"
                        y3="4.10951"
                        yFract="0.50031179"
                        z3="3.87241"
                        zFract="0.1936205"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.58874"
                        xFract="0.87553498"
                        y3="4.10821"
                        yFract="0.50015352"
                        z3="3.87763"
                        zFract="0.1938815"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.39012"
                        xFract="0.12692999"
                        y3="6.82399"
                        yFract="0.83078582"
                        z3="3.9105"
                        zFract="0.195525"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.10284"
                        xFract="0.37462481"
                        y3="6.83692"
                        yFract="0.83235998"
                        z3="3.8989"
                        zFract="0.194945"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.84567"
                        xFract="0.62506894"
                        y3="6.84624"
                        yFract="0.83349465"
                        z3="3.87318"
                        zFract="0.193659"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.59523"
                        xFract="0.87612757"
                        y3="6.84301"
                        yFract="0.83310141"
                        z3="3.87956"
                        zFract="0.193978"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="0.00066"
                        xFract="0.00006026"
                        y3="0.00648"
                        yFract="0.00078891"
                        z3="5.71539"
                        zFract="0.2857695"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.74368"
                        xFract="0.25052174"
                        y3="0.02511"
                        yFract="0.00305701"
                        z3="5.70999"
                        zFract="0.2854995"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.47999"
                        xFract="0.50037053"
                        y3="0.01608"
                        yFract="0.00195766"
                        z3="5.71127"
                        zFract="0.2855635"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.21194"
                        xFract="0.74982122"
                        y3="-0.00425"
                        yFract="-0.00051742"
                        z3="5.71011"
                        zFract="0.2855055"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="-0.00111"
                        xFract="-0.00010135"
                        y3="2.72778"
                        yFract="0.33209324"
                        z3="5.71268"
                        zFract="0.285634"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.73503"
                        xFract="0.24973192"
                        y3="2.70306"
                        yFract="0.32908371"
                        z3="5.69571"
                        zFract="0.2847855"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.4718"
                        xFract="0.49962271"
                        y3="2.73281"
                        yFract="0.33270562"
                        z3="5.71199"
                        zFract="0.2855995"/>
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                        x3="8.20849"
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                        yFract="0.33367471"
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                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
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                  <bond atomRefs2="a19 a30" order="S"/>
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                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a23 a30" order="S"/>
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                  <bond atomRefs2="a24 a36" order="S"/>
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                  <bond atomRefs2="a25 a42" order="S"/>
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                  <bond atomRefs2="a25 a29" order="S"/>
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                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
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                  <bond atomRefs2="a28 a44" order="S"/>
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                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
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                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
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                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="C3H8Ir48N2">
                  <atomArray count="3 8 48 2" elementType="C H Ir N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9290.4615</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
