<?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">2022-09-03T13:21:02.000</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="1.3466263"
                        xFract="0.12295864"
                        y3="1.3395316"
                        yFract="0.16308111"
                        z3="3.8559594"
                        zFract="0.19279797"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.1080904"
                        xFract="0.37510422"
                        y3="1.3563664"
                        yFract="0.16513066"
                        z3="3.8601628"
                        zFract="0.19300814"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.84778318"
                        xFract="0.62526189"
                        y3="1.36596302"
                        yFract="0.166299"
                        z3="3.8665952"
                        zFract="0.19332976"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.58672719"
                        xFract="0.87535119"
                        y3="1.34670891"
                        yFract="0.16395491"
                        z3="3.8732198"
                        zFract="0.19366099"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.36491373"
                        xFract="0.12462844"
                        y3="4.1203761"
                        yFract="0.50163468"
                        z3="3.8787816"
                        zFract="0.19393908"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.09542194"
                        xFract="0.37394748"
                        y3="4.10752759"
                        yFract="0.50007044"
                        z3="3.8861684"
                        zFract="0.19430842"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.8321011"
                        xFract="0.62382998"
                        y3="4.08342596"
                        yFract="0.49713619"
                        z3="3.878996"
                        zFract="0.1939498"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.58414605"
                        xFract="0.87511551"
                        y3="4.10268623"
                        yFract="0.49948103"
                        z3="3.871653"
                        zFract="0.19358265"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.3864809"
                        xFract="0.12659771"
                        y3="6.79632196"
                        yFract="0.82741738"
                        z3="3.9178082"
                        zFract="0.19589041"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.09735561"
                        xFract="0.37412404"
                        y3="6.82823411"
                        yFract="0.83130252"
                        z3="3.8996112"
                        zFract="0.19498056"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.84126485"
                        xFract="0.62466671"
                        y3="6.8159177"
                        yFract="0.82980306"
                        z3="3.8886132"
                        zFract="0.19443066"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.59174555"
                        xFract="0.87580941"
                        y3="6.83359614"
                        yFract="0.83195532"
                        z3="3.8889324"
                        zFract="0.19444662"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="10.9495329"
                        xFract="0.99978715"
                        y3="8.20299504"
                        yFract="0.99867262"
                        z3="5.7125726"
                        zFract="0.28562863"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.73547051"
                        xFract="0.24977214"
                        y3="0.01717025"
                        yFract="0.00209039"
                        z3="5.7066632"
                        zFract="0.28533316"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.48718592"
                        xFract="0.50102758"
                        y3="8.20582957"
                        yFract="0.99901771"
                        z3="5.6933016"
                        zFract="0.28466508"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.2112989"
                        xFract="0.74976268"
                        y3="8.20733616"
                        yFract="0.99920113"
                        z3="5.7061862"
                        zFract="0.28530931"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="10.94243423"
                        xFract="0.99913898"
                        y3="2.71579872"
                        yFract="0.33063458"
                        z3="5.706608"
                        zFract="0.2853304"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.67497581"
                        xFract="0.24424845"
                        y3="2.69366891"
                        yFract="0.32794039"
                        z3="5.6411396"
                        zFract="0.28205698"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.51707969"
                        xFract="0.50375714"
                        y3="2.69271388"
                        yFract="0.32782412"
                        z3="5.7458728"
                        zFract="0.28729364"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="8.23934696"
                        xFract="0.75232371"
                        y3="2.71593548"
                        yFract="0.33065123"
                        z3="5.703244"
                        zFract="0.2851622"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="10.93823714"
                        xFract="0.99875575"
                        y3="5.44674542"
                        yFract="0.66311335"
                        z3="5.7351654"
                        zFract="0.28675827"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="2.72564351"
                        xFract="0.24887485"
                        y3="5.42823466"
                        yFract="0.66085976"
                        z3="5.8206918"
                        zFract="0.29103459"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="5.53027811"
                        xFract="0.50496227"
                        y3="5.47768471"
                        yFract="0.66688005"
                        z3="5.7169366"
                        zFract="0.28584683"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="8.23162381"
                        xFract="0.75161852"
                        y3="5.45087438"
                        yFract="0.66361603"
                        z3="5.7090344"
                        zFract="0.28545172"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.65464687"
                        xFract="0.3337009"
                        y3="2.62576889"
                        yFract="0.31967391"
                        z3="7.6234982"
                        zFract="0.38117491"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.1561448"
                        xFract="0.47080066"
                        y3="2.08891517"
                        yFract="0.25431472"
                        z3="8.2819032"
                        zFract="0.41409516"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.92483831"
                        xFract="0.63229769"
                        y3="5.04613949"
                        yFract="0.61434163"
                        z3="8.4163836"
                        zFract="0.42081918"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.92642085"
                        xFract="0.63244219"
                        y3="3.29613451"
                        yFract="0.40128749"
                        z3="8.6146064"
                        zFract="0.43073032"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.24540109"
                        xFract="0.57025919"
                        y3="4.32489583"
                        yFract="0.52653391"
                        z3="9.9343564"
                        zFract="0.49671782"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.04510681"
                        xFract="0.46066193"
                        y3="7.07979328"
                        yFract="0.86192856"
                        z3="8.0448304"
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                  <atom elementType="H"
                        id="a55"
                        x3="5.04010498"
                        xFract="0.46020522"
                        y3="6.12692681"
                        yFract="0.74592195"
                        z3="9.5631542"
                        zFract="0.47815771"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.53986956"
                        xFract="0.23191208"
                        y3="7.29737648"
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                  <atom elementType="H"
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                        y3="7.98432136"
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                        z3="9.6059542"
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                        xFract="0.23249568"
                        y3="6.40455443"
                        yFract="0.77972169"
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                        yFract="0.50337009"
                        z3="8.1250306"
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                  <atom elementType="C"
                        id="a60"
                        x3="6.35015392"
                        xFract="0.57982403"
                        y3="4.2069491"
                        yFract="0.5121745"
                        z3="8.8387124"
                        zFract="0.44193562"/>
                  <atom elementType="C"
                        id="a61"
                        x3="4.44665841"
                        xFract="0.40601841"
                        y3="6.37405968"
                        yFract="0.77600911"
                        z3="8.6597006"
                        zFract="0.43298503"/>
                  <atom elementType="C"
                        id="a62"
                        x3="3.14681464"
                        xFract="0.28733142"
                        y3="7.04405535"
                        yFract="0.85757765"
                        z3="9.0869766"
                        zFract="0.45434883"/>
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                        id="a63"
                        x3="4.21798732"
                        xFract="0.38513876"
                        y3="5.15309972"
                        yFract="0.62736349"
                        z3="7.8626812"
                        zFract="0.39313406"/>
                  <atom elementType="N"
                        id="a64"
                        x3="4.67609032"
                        xFract="0.42696753"
                        y3="2.82533745"
                        yFract="0.34397036"
                        z3="7.7600712"
                        zFract="0.38800356"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" 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"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
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                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" 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 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a47" 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="a43 a64" 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 a64" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Ir48N2">
                  <atomArray count="4 10 48 2" elementType="C H Ir N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9302.4722</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">468.0000</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 10 4 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-488.36125122</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-488.31895896</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-488.34010509</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.2866</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1658163E-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"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="2.73797"
                        xFract="0.25000037"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="5.47593"
                        xFract="0.49999982"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="8.2139"
                        xFract="0.75000018"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="2.73797"
                        xFract="0.25000037"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="5.47593"
                        xFract="0.49999982"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="8.2139"
                        xFract="0.75000018"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="1.35287"
                        xFract="0.12352874"
                        y3="1.35652"
                        yFract="0.16514936"
                        z3="3.83702"
                        zFract="0.191851"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.11127"
                        xFract="0.37539454"
                        y3="1.37825"
                        yFract="0.16779488"
                        z3="3.85871"
                        zFract="0.1929355"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.84123"
                        xFract="0.62466353"
                        y3="1.40126"
                        yFract="0.17059623"
                        z3="3.87846"
                        zFract="0.193923"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.5761"
                        xFract="0.87438084"
                        y3="1.36733"
                        yFract="0.16646542"
                        z3="3.86143"
                        zFract="0.1930715"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.37946"
                        xFract="0.12595664"
                        y3="4.12023"
                        yFract="0.50161689"
                        z3="3.8786"
                        zFract="0.19393"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.10453"
                        xFract="0.37477912"
                        y3="4.11632"
                        yFract="0.50114087"
                        z3="3.8910"
                        zFract="0.19455"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.82718"
                        xFract="0.62338064"
                        y3="4.1202"
                        yFract="0.50161324"
                        z3="3.90804"
                        zFract="0.195402"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.58044"
                        xFract="0.87477712"
                        y3="4.1079"
                        yFract="0.50011578"
                        z3="3.87382"
                        zFract="0.193691"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.39835"
                        xFract="0.12768146"
                        y3="6.80539"
                        yFract="0.82852137"
                        z3="3.89926"
                        zFract="0.194963"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.11101"
                        xFract="0.3753708"
                        y3="6.82976"
                        yFract="0.83148829"
                        z3="3.89963"
                        zFract="0.1949815"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.83138"
                        xFract="0.62376414"
                        y3="6.83269"
                        yFract="0.831845"
                        z3="3.8885"
                        zFract="0.194425"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.59125"
                        xFract="0.87576416"
                        y3="6.83786"
                        yFract="0.83247442"
                        z3="3.87759"
                        zFract="0.1938795"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="0.00216"
                        xFract="0.00019723"
                        y3="0.01044"
                        yFract="0.00127102"
                        z3="5.69798"
                        zFract="0.284899"/>
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                        id="a38"
                        x3="2.72296"
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                        y3="0.03388"
                        yFract="0.00412472"
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                        zFract="0.284476"/>
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                        y3="0.03811"
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                        z3="5.69336"
                        zFract="0.284668"/>
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                        zFract="0.2859025"/>
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                  <bond atomRefs2="a23 a24" order="S"/>
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                  <bond atomRefs2="a25 a38" order="S"/>
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                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
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                  <bond atomRefs2="a28 a40" order="S"/>
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                  <bond atomRefs2="a28 a32" order="S"/>
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                  <bond atomRefs2="a29 a45" order="S"/>
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                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
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                  <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 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" 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="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="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a59" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
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                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Ir48N2">
                  <atomArray count="4 10 48 2" elementType="C H Ir N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9302.4722</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
