<?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">2022-09-03T09:33:03.000</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="1.3522399"
                        xFract="0.12347121"
                        y3="1.38463946"
                        yFract="0.16857276"
                        z3="3.8663244"
                        zFract="0.19331622"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.10898429"
                        xFract="0.37518584"
                        y3="1.37610727"
                        yFract="0.16753401"
                        z3="3.8639336"
                        zFract="0.19319668"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.85339733"
                        xFract="0.62577451"
                        y3="1.37361345"
                        yFract="0.1672304"
                        z3="3.866157"
                        zFract="0.19330785"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.56997127"
                        xFract="0.87382123"
                        y3="1.37921968"
                        yFract="0.16791293"
                        z3="3.8705106"
                        zFract="0.19352553"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.38083204"
                        xFract="0.12608192"
                        y3="4.13599794"
                        yFract="0.50353656"
                        z3="3.9112626"
                        zFract="0.19556313"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.08828637"
                        xFract="0.37329594"
                        y3="4.13157887"
                        yFract="0.50299856"
                        z3="3.9155824"
                        zFract="0.19577912"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.82708986"
                        xFract="0.62337241"
                        y3="4.11392112"
                        yFract="0.50084882"
                        z3="3.8810954"
                        zFract="0.19405477"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.58022134"
                        xFract="0.87475715"
                        y3="4.10976974"
                        yFract="0.50034341"
                        z3="3.8682554"
                        zFract="0.19341277"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.35990829"
                        xFract="0.1241714"
                        y3="6.85283679"
                        yFract="0.83429777"
                        z3="3.890891"
                        zFract="0.19454455"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.09106135"
                        xFract="0.37354932"
                        y3="6.84134669"
                        yFract="0.83289891"
                        z3="3.9007018"
                        zFract="0.19503509"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.83378824"
                        xFract="0.62398403"
                        y3="6.84939311"
                        yFract="0.83387852"
                        z3="3.873678"
                        zFract="0.1936839"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.57583008"
                        xFract="0.87435619"
                        y3="6.85136568"
                        yFract="0.83411867"
                        z3="3.8696234"
                        zFract="0.19348117"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="10.93918426"
                        xFract="0.99884223"
                        y3="0.01806433"
                        yFract="0.00219924"
                        z3="5.7054774"
                        zFract="0.28527387"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.7309142"
                        xFract="0.24935611"
                        y3="0.05614618"
                        yFract="0.00683551"
                        z3="5.6933222"
                        zFract="0.28466611"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.47324967"
                        xFract="0.49975508"
                        y3="0.02371467"
                        yFract="0.00288714"
                        z3="5.7077894"
                        zFract="0.28538947"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.20810676"
                        xFract="0.74947121"
                        y3="0.01047617"
                        yFract="0.00127542"
                        z3="5.701708"
                        zFract="0.2850854"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="10.94064502"
                        xFract="0.99897561"
                        y3="2.74235219"
                        yFract="0.33386733"
                        z3="5.7108744"
                        zFract="0.28554372"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.73632683"
                        xFract="0.24985033"
                        y3="2.71453386"
                        yFract="0.33048059"
                        z3="5.707956"
                        zFract="0.2853978"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.4750092"
                        xFract="0.49991574"
                        y3="2.72376094"
                        yFract="0.33160394"
                        z3="5.7060904"
                        zFract="0.28530452"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="8.2088504"
                        xFract="0.74953911"
                        y3="2.74672519"
                        yFract="0.33439972"
                        z3="5.7046246"
                        zFract="0.28523123"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="10.90042857"
                        xFract="0.9953035"
                        y3="5.48236655"
                        yFract="0.66745004"
                        z3="5.7045362"
                        zFract="0.28522681"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="2.71184088"
                        xFract="0.24761455"
                        y3="5.52209372"
                        yFract="0.67228662"
                        z3="5.8124262"
                        zFract="0.29062131"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="5.50639505"
                        xFract="0.50278154"
                        y3="5.49785016"
                        yFract="0.66933509"
                        z3="5.709199"
                        zFract="0.28545995"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="8.21007284"
                        xFract="0.74965073"
                        y3="5.4834544"
                        yFract="0.66758248"
                        z3="5.7050478"
                        zFract="0.28525239"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.77335276"
                        xFract="0.16192246"
                        y3="4.04112964"
                        yFract="0.49198683"
                        z3="8.142603"
                        zFract="0.40713015"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.97686637"
                        xFract="0.36312233"
                        y3="3.28886924"
                        yFract="0.40040298"
                        z3="8.4575808"
                        zFract="0.42287904"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.68726385"
                        xFract="0.42798777"
                        y3="6.06563906"
                        yFract="0.73846048"
                        z3="9.2385962"
                        zFract="0.46192981"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.18920202"
                        xFract="0.47381907"
                        y3="5.48086472"
                        yFract="0.6672672"
                        z3="7.643794"
                        zFract="0.3821897"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.97511194"
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                        y3="4.00897412"
                        yFract="0.48807206"
                        z3="10.2551916"
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                  <atom elementType="H"
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                        z3="8.5661688"
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                        y3="4.73799469"
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                        y3="5.99588574"
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                        z3="7.8999598"
                        zFract="0.39499799"/>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
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                  <bond atomRefs2="a19 a26" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
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                  <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 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a32" 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="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 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" 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 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 a56" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C3H7Ir48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Ir N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9292.4542</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="5">PAW_PBE Ir 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ir H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">192.220 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">9.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 7 3 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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">-465.48859158</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-465.44264461</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-465.46561810</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0902</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5178876E-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"/>
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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"/>
                  <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="1.35715"
                        xFract="0.12391954"
                        y3="1.3732"
                        yFract="0.16718006"
                        z3="3.87081"
                        zFract="0.1935405"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.11597"
                        xFract="0.3758237"
                        y3="1.36909"
                        yFract="0.16667969"
                        z3="3.86674"
                        zFract="0.193337"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.85704"
                        xFract="0.62610712"
                        y3="1.36963"
                        yFract="0.16674544"
                        z3="3.87536"
                        zFract="0.193768"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.57567"
                        xFract="0.87434157"
                        y3="1.37177"
                        yFract="0.16700597"
                        z3="3.87956"
                        zFract="0.193978"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.37962"
                        xFract="0.12597125"
                        y3="4.11999"
                        yFract="0.50158767"
                        z3="3.90384"
                        zFract="0.195192"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.09439"
                        xFract="0.37385325"
                        y3="4.12125"
                        yFract="0.50174107"
                        z3="3.90595"
                        zFract="0.1952975"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.83841"
                        xFract="0.62440604"
                        y3="4.10646"
                        yFract="0.49994047"
                        z3="3.8732"
                        zFract="0.19366"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.58693"
                        xFract="0.87536971"
                        y3="4.10796"
                        yFract="0.50012308"
                        z3="3.8736"
                        zFract="0.19368"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.37976"
                        xFract="0.12598403"
                        y3="6.82798"
                        yFract="0.83127158"
                        z3="3.90403"
                        zFract="0.1952015"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.09232"
                        xFract="0.37366425"
                        y3="6.83142"
                        yFract="0.83169039"
                        z3="3.90733"
                        zFract="0.1953665"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.84288"
                        xFract="0.62481419"
                        y3="6.84801"
                        yFract="0.83371013"
                        z3="3.87014"
                        zFract="0.193507"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.58924"
                        xFract="0.87558063"
                        y3="6.84775"
                        yFract="0.83367848"
                        z3="3.87259"
                        zFract="0.1936295"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="-0.0032"
                        xFract="-0.00029219"
                        y3="0.00769"
                        yFract="0.00093622"
                        z3="5.71144"
                        zFract="0.285572"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.73849"
                        xFract="0.25004785"
                        y3="0.03114"
                        yFract="0.00379114"
                        z3="5.7051"
                        zFract="0.285255"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.48055"
                        xFract="0.50042166"
                        y3="0.01092"
                        yFract="0.00132945"
                        z3="5.71058"
                        zFract="0.285529"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.21314"
                        xFract="0.74993079"
                        y3="-0.00335"
                        yFract="-0.00040785"
                        z3="5.70568"
                        zFract="0.285284"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="-0.00443"
                        xFract="-0.0004045"
                        y3="2.73517"
                        yFract="0.33299293"
                        z3="5.71437"
                        zFract="0.2857185"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.7433"
                        xFract="0.25048704"
                        y3="2.7025"
                        yFract="0.32901553"
                        z3="5.70409"
                        zFract="0.2852045"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.48123"
                        xFract="0.50048375"
                        y3="2.73004"
                        yFract="0.33236838"
                        z3="5.70982"
                        zFract="0.285491"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="8.21205"
                        xFract="0.74983126"
                        y3="2.74346"
                        yFract="0.3340022"
                        z3="5.70728"
                        zFract="0.285364"/>
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                        id="a45"
                        x3="10.91661"
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                        y3="5.47674"
                        yFract="0.66676504"
                        z3="5.71081"
                        zFract="0.2855405"/>
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                        id="a46"
                        x3="2.7307"
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                        y3="5.49633"
                        yFract="0.66915002"
                        z3="5.80216"
                        zFract="0.290108"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="5.51333"
                        xFract="0.50341476"
                        y3="5.48221"
                        yFract="0.66743098"
                        z3="5.7065"
                        zFract="0.285325"/>
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                        id="a48"
                        x3="8.21495"
                        xFract="0.75009606"
                        y3="5.47717"
                        yFract="0.66681739"
                        z3="5.70783"
                        zFract="0.2853915"/>
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                        yFract="0.42159642"
                        z3="8.23434"
                        zFract="0.411717"/>
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                        yFract="0.36601867"
                        z3="9.2834"
                        zFract="0.46417"/>
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                        zFract="0.489723"/>
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                        yFract="0.48456044"
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                        yFract="0.66466128"
                        z3="7.9349"
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a16 a20" order="S"/>
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                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
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                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a38" 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 a31" 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="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a41" 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 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" 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 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" 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 a56" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C3H7Ir48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Ir N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9292.4542</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
