<?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">2022-09-03T13:35:17.000</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="1.37681599"
                        xFract="0.12571522"
                        y3="1.3639668"
                        yFract="0.16605597"
                        z3="3.864959"
                        zFract="0.19324795"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.11653593"
                        xFract="0.37587537"
                        y3="1.35575684"
                        yFract="0.16505645"
                        z3="3.8688892"
                        zFract="0.19344446"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.85782681"
                        xFract="0.62617896"
                        y3="1.35513793"
                        yFract="0.1649811"
                        z3="3.8566198"
                        zFract="0.19283099"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.5858023"
                        xFract="0.87526674"
                        y3="1.36166477"
                        yFract="0.16577571"
                        z3="3.8633464"
                        zFract="0.19316732"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.39569624"
                        xFract="0.12743915"
                        y3="4.11306285"
                        yFract="0.50074433"
                        z3="3.9120202"
                        zFract="0.19560101"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.09936199"
                        xFract="0.37430724"
                        y3="4.11578067"
                        yFract="0.50107521"
                        z3="3.897366"
                        zFract="0.1948683"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.84791176"
                        xFract="0.62527363"
                        y3="4.11558444"
                        yFract="0.50105132"
                        z3="3.8579368"
                        zFract="0.19289684"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.59966747"
                        xFract="0.87653275"
                        y3="4.10607677"
                        yFract="0.49989381"
                        z3="3.8796668"
                        zFract="0.19398334"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.40432631"
                        xFract="0.12822715"
                        y3="6.80645167"
                        yFract="0.82865062"
                        z3="3.9383038"
                        zFract="0.19691519"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.10019159"
                        xFract="0.37438299"
                        y3="6.81969675"
                        yFract="0.83026314"
                        z3="3.9154922"
                        zFract="0.19577461"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.85595251"
                        xFract="0.62600782"
                        y3="6.83588716"
                        yFract="0.83223424"
                        z3="3.8643686"
                        zFract="0.19321843"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.5991167"
                        xFract="0.87648246"
                        y3="6.83626221"
                        yFract="0.8322799"
                        z3="3.8863742"
                        zFract="0.19431871"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="0.00012211"
                        xFract="0.00001115"
                        y3="0.00696621"
                        yFract="0.0008481"
                        z3="5.72315"
                        zFract="0.2861575"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.74932024"
                        xFract="0.25103674"
                        y3="8.21229646"
                        yFract="0.99980502"
                        z3="5.7220"
                        zFract="0.2861"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.4981012"
                        xFract="0.50202424"
                        y3="0.018036"
                        yFract="0.00219579"
                        z3="5.7222756"
                        zFract="0.28611378"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.227179"
                        xFract="0.75121267"
                        y3="8.20986489"
                        yFract="0.99950899"
                        z3="5.7076096"
                        zFract="0.28538048"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="10.94067985"
                        xFract="0.99897879"
                        y3="2.71515655"
                        yFract="0.3305564"
                        z3="5.7153228"
                        zFract="0.28576614"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.73482698"
                        xFract="0.24971338"
                        y3="2.68134314"
                        yFract="0.32643979"
                        z3="5.7080118"
                        zFract="0.28540059"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.51678552"
                        xFract="0.50373028"
                        y3="2.7139809"
                        yFract="0.33041327"
                        z3="5.7186696"
                        zFract="0.28593348"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="8.22490035"
                        xFract="0.75100461"
                        y3="2.72720314"
                        yFract="0.33202301"
                        z3="5.7128682"
                        zFract="0.28564341"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="10.94419474"
                        xFract="0.99929973"
                        y3="5.45695258"
                        yFract="0.66435602"
                        z3="5.7402368"
                        zFract="0.28701184"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="2.76883569"
                        xFract="0.25281867"
                        y3="5.44178423"
                        yFract="0.66250935"
                        z3="5.914521"
                        zFract="0.29572605"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="5.52193322"
                        xFract="0.50420031"
                        y3="5.45173577"
                        yFract="0.6637209"
                        z3="5.690034"
                        zFract="0.2845017"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="8.23061734"
                        xFract="0.75152662"
                        y3="5.47040974"
                        yFract="0.66599436"
                        z3="5.727904"
                        zFract="0.2863952"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.77062487"
                        xFract="0.52690801"
                        y3="3.86652073"
                        yFract="0.47072909"
                        z3="8.568721"
                        zFract="0.42843605"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.54945003"
                        xFract="0.59802149"
                        y3="5.34237815"
                        yFract="0.65040717"
                        z3="8.836672"
                        zFract="0.4418336"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.67125592"
                        xFract="0.33521745"
                        y3="7.43198461"
                        yFract="0.90480605"
                        z3="8.4510208"
                        zFract="0.42255104"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.36982454"
                        xFract="0.49031147"
                        y3="7.4002222"
                        yFract="0.90093914"
                        z3="7.8499866"
                        zFract="0.39249933"/>
                  <atom elementType="H"
                        id="a53"
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                        y3="7.26942483"
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                  <atom elementType="H"
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                        y3="4.90308262"
                        yFract="0.59692519"
                        z3="8.1108056"
                        zFract="0.40554028"/>
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                        y3="4.82162252"
                        yFract="0.58700784"
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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"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
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                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a16" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a9 a22" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
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                  <bond atomRefs2="a18 a30" order="S"/>
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                  <bond atomRefs2="a19 a20" order="S"/>
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                  <bond atomRefs2="a19 a31" order="S"/>
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                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <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 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" 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 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="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a38" 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 a40" 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="a38 a46" 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 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 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a50 a61" 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 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a59 a60" 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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0.000925 0.013589 -0.004886 -0.003527 0.005134 0.003079 0.008450 -0.007141 0.000505 0.003765 -0.006798 0.012102 -0.004267 -0.007208 0.003836 -0.007284 -0.008821 0.009829 0.007202 0.001085 -0.007634</matrix>
               </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">-470.99999552</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-470.95583387</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-470.97791470</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0139</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1190116E-03</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"/>
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                        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"/>
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                        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"/>
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                        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="1.34928"
                        xFract="0.12320095"
                        y3="1.36433"
                        yFract="0.16610019"
                        z3="3.85052"
                        zFract="0.192526"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.10798"
                        xFract="0.37509414"
                        y3="1.36981"
                        yFract="0.16676735"
                        z3="3.84902"
                        zFract="0.192451"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.85569"
                        xFract="0.62598385"
                        y3="1.36844"
                        yFract="0.16660056"
                        z3="3.86251"
                        zFract="0.1931255"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.57477"
                        xFract="0.8742594"
                        y3="1.36545"
                        yFract="0.16623654"
                        z3="3.87217"
                        zFract="0.1936085"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.38799"
                        xFract="0.1267355"
                        y3="4.14478"
                        yFract="0.50460573"
                        z3="3.91883"
                        zFract="0.1959415"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.10665"
                        xFract="0.3749727"
                        y3="4.12262"
                        yFract="0.50190786"
                        z3="3.8944"
                        zFract="0.19472"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.83343"
                        xFract="0.62395132"
                        y3="4.11946"
                        yFract="0.50152315"
                        z3="3.88914"
                        zFract="0.194457"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.57312"
                        xFract="0.87410874"
                        y3="4.10854"
                        yFract="0.5001937"
                        z3="3.87642"
                        zFract="0.193821"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.38808"
                        xFract="0.12674372"
                        y3="6.81077"
                        yFract="0.82917635"
                        z3="3.91373"
                        zFract="0.1956865"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.10835"
                        xFract="0.37512792"
                        y3="6.82572"
                        yFract="0.83099644"
                        z3="3.89275"
                        zFract="0.1946375"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.83545"
                        xFract="0.62413576"
                        y3="6.83361"
                        yFract="0.83195701"
                        z3="3.88399"
                        zFract="0.1941995"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.58454"
                        xFract="0.87515148"
                        y3="6.84161"
                        yFract="0.83293097"
                        z3="3.8730"
                        zFract="0.19365"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="-0.00231"
                        xFract="-0.00021092"
                        y3="0.00788"
                        yFract="0.00095935"
                        z3="5.70573"
                        zFract="0.2852865"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.73327"
                        xFract="0.24957121"
                        y3="0.05048"
                        yFract="0.00614568"
                        z3="5.69899"
                        zFract="0.2849495"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.47486"
                        xFract="0.49990212"
                        y3="0.02017"
                        yFract="0.00245559"
                        z3="5.69523"
                        zFract="0.2847615"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.21127"
                        xFract="0.74976004"
                        y3="-0.00064"
                        yFract="-0.00007792"
                        z3="5.70346"
                        zFract="0.285173"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="-0.00689"
                        xFract="-0.00062912"
                        y3="2.7268"
                        yFract="0.33197393"
                        z3="5.70506"
                        zFract="0.285253"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.73154"
                        xFract="0.24941325"
                        y3="2.68264"
                        yFract="0.32659768"
                        z3="5.6952"
                        zFract="0.28476"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.4759"
                        xFract="0.49999708"
                        y3="2.7028"
                        yFract="0.32905205"
                        z3="5.69792"
                        zFract="0.284896"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="8.20763"
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                        y3="2.73166"
                        yFract="0.33256561"
                        z3="5.70527"
                        zFract="0.2852635"/>
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                        y3="5.47407"
                        yFract="0.66643998"
                        z3="5.72235"
                        zFract="0.2861175"/>
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                        yFract="0.66565594"
                        z3="5.83771"
                        zFract="0.2918855"/>
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                        y3="5.47271"
                        yFract="0.6662744"
                        z3="5.79363"
                        zFract="0.2896815"/>
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                        y3="5.47779"
                        yFract="0.66689287"
                        z3="5.72057"
                        zFract="0.2860285"/>
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                        z3="8.02268"
                        zFract="0.401134"/>
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                        zFract="0.426001"/>
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                        yFract="0.50448155"
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                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" 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 a41" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a29" 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 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
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                  <bond atomRefs2="a30 a46" order="S"/>
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                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a38" 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="a47 a57" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a50 a61" 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 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a59 a60" 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>
