<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        id="a21"
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                        xFract="0.66666667"
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                        id="a26"
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                        xFract="0.5000"
                        y3="1.368983"
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                        id="a27"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="1.368983"
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                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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                         dictRef="v:pseudopotential"
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-0.001691 0.003987 -0.017690 0.000355 -0.001802 -0.000973 0.004638 -0.000002 -0.009791 -0.002066 -0.001902 -0.000301 -0.002081 -0.004462 -0.004295 -0.010901 0.004519 -0.005191 -0.005816 0.006953 0.010039 0.002817 0.001622 0.012678 -0.003008 -0.008600 0.011614 0.012445 -0.005857 -0.012540 0.004302 -0.006654 0.004561 -0.003688</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-672.31832964</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-672.25801810</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-672.28817387</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.5123</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1020663E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.616205953</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ir"
                        id="a1"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a2"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a3"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a4"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.73797"
                        yFract="0.25000037"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="2.73797"
                        yFract="0.25000037"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="2.73797"
                        yFract="0.25000037"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.47593"
                        yFract="0.49999982"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="5.47593"
                        yFract="0.49999982"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="5.47593"
                        yFract="0.49999982"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.2139"
                        yFract="0.75000018"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="8.2139"
                        yFract="0.75000018"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="8.2139"
                        yFract="0.75000018"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="0.00143"
                        xFract="0.0001231"
                        y3="-0.00124"
                        yFract="-0.00011322"
                        z3="4.07237"
                        zFract="0.2036185"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.86972"
                        xFract="0.33313115"
                        y3="0.0023"
                        yFract="0.00021001"
                        z3="4.06579"
                        zFract="0.2032895"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.74653"
                        xFract="0.66687265"
                        y3="0.00139"
                        yFract="0.00012692"
                        z3="4.06741"
                        zFract="0.2033705"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="0.00034"
                        xFract="0.00002927"
                        y3="2.73621"
                        yFract="0.24983966"
                        z3="4.06919"
                        zFract="0.2034595"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.86596"
                        xFract="0.33280746"
                        y3="2.74484"
                        yFract="0.25062766"
                        z3="4.08739"
                        zFract="0.2043695"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="7.73966"
                        xFract="0.66628123"
                        y3="2.74277"
                        yFract="0.25043865"
                        z3="4.06886"
                        zFract="0.203443"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="-0.00244"
                        xFract="-0.00021005"
                        y3="5.47565"
                        yFract="0.49997425"
                        z3="4.06725"
                        zFract="0.2033625"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="3.86959"
                        xFract="0.33311995"
                        y3="5.47975"
                        yFract="0.50034862"
                        z3="4.1376"
                        zFract="0.20688"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.74285"
                        xFract="0.66655585"
                        y3="5.47653"
                        yFract="0.5000546"
                        z3="4.0814"
                        zFract="0.20407"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="0.00448"
                        xFract="0.00038567"
                        y3="8.21116"
                        yFract="0.74975"
                        z3="4.07351"
                        zFract="0.2036755"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="3.86965"
                        xFract="0.33312512"
                        y3="8.20753"
                        yFract="0.74941855"
                        z3="4.07153"
                        zFract="0.2035765"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="7.74526"
                        xFract="0.66676332"
                        y3="8.21645"
                        yFract="0.75023302"
                        z3="4.06919"
                        zFract="0.2034595"/>
                  <atom elementType="Ir"
                        id="a49"
                        x3="1.92687"
                        xFract="0.16587774"
                        y3="1.37028"
                        yFract="0.12511843"
                        z3="5.48618"
                        zFract="0.274309"/>
                  <atom elementType="Ir"
                        id="a50"
                        x3="5.81626"
                        xFract="0.50070221"
                        y3="1.3634"
                        yFract="0.12449022"
                        z3="5.47943"
                        zFract="0.2739715"/>
                  <atom elementType="Ir"
                        id="a51"
                        x3="9.6833"
                        xFract="0.83360264"
                        y3="1.37016"
                        yFract="0.12510747"
                        z3="5.4810"
                        zFract="0.27405"/>
                  <atom elementType="Ir"
                        id="a52"
                        x3="1.9334"
                        xFract="0.16643989"
                        y3="4.10453"
                        yFract="0.37477912"
                        z3="5.48041"
                        zFract="0.2740205"/>
                  <atom elementType="Ir"
                        id="a53"
                        x3="5.80037"
                        xFract="0.49933429"
                        y3="4.11457"
                        yFract="0.37569586"
                        z3="5.48284"
                        zFract="0.274142"/>
                  <atom elementType="Ir"
                        id="a54"
                        x3="9.68025"
                        xFract="0.83334008"
                        y3="4.1043"
                        yFract="0.37475812"
                        z3="5.47308"
                        zFract="0.273654"/>
                  <atom elementType="Ir"
                        id="a55"
                        x3="1.9412"
                        xFract="0.16711136"
                        y3="6.84207"
                        yFract="0.62474023"
                        z3="5.49674"
                        zFract="0.274837"/>
                  <atom elementType="Ir"
                        id="a56"
                        x3="5.8110"
                        xFract="0.50024939"
                        y3="6.85116"
                        yFract="0.62557022"
                        z3="5.47755"
                        zFract="0.2738775"/>
                  <atom elementType="Ir"
                        id="a57"
                        x3="9.6799"
                        xFract="0.83330995"
                        y3="6.84825"
                        yFract="0.62530451"
                        z3="5.47805"
                        zFract="0.2739025"/>
                  <atom elementType="Ir"
                        id="a58"
                        x3="1.92735"
                        xFract="0.16591906"
                        y3="9.58497"
                        yFract="0.87519074"
                        z3="5.48371"
                        zFract="0.2741855"/>
                  <atom elementType="Ir"
                        id="a59"
                        x3="5.81378"
                        xFract="0.50048872"
                        y3="9.58604"
                        yFract="0.87528844"
                        z3="5.48286"
                        zFract="0.274143"/>
                  <atom elementType="Ir"
                        id="a60"
                        x3="9.68479"
                        xFract="0.83373091"
                        y3="9.5816"
                        yFract="0.87488303"
                        z3="5.48277"
                        zFract="0.2741385"/>
                  <atom elementType="Ir"
                        id="a61"
                        x3="11.60992"
                        xFract="0.99945886"
                        y3="0.00215"
                        yFract="0.00019631"
                        z3="6.68495"
                        zFract="0.3342475"/>
                  <atom elementType="Ir"
                        id="a62"
                        x3="3.87423"
                        xFract="0.3335194"
                        y3="-0.00298"
                        yFract="-0.0002721"
                        z3="6.67454"
                        zFract="0.333727"/>
                  <atom elementType="Ir"
                        id="a63"
                        x3="7.75037"
                        xFract="0.66720322"
                        y3="-0.00021"
                        yFract="-0.00001917"
                        z3="6.67866"
                        zFract="0.333933"/>
                  <atom elementType="Ir"
                        id="a64"
                        x3="11.60775"
                        xFract="0.99927206"
                        y3="2.74437"
                        yFract="0.25058474"
                        z3="6.68334"
                        zFract="0.334167"/>
                  <atom elementType="Ir"
                        id="a65"
                        x3="3.89413"
                        xFract="0.33523252"
                        y3="2.68315"
                        yFract="0.24499482"
                        z3="6.69546"
                        zFract="0.334773"/>
                  <atom elementType="Ir"
                        id="a66"
                        x3="7.74442"
                        xFract="0.666691"
                        y3="2.72829"
                        yFract="0.2491165"
                        z3="6.67896"
                        zFract="0.333948"/>
                  <atom elementType="Ir"
                        id="a67"
                        x3="11.60549"
                        xFract="0.9990775"
                        y3="5.47526"
                        yFract="0.49993864"
                        z3="6.67584"
                        zFract="0.333792"/>
                  <atom elementType="Ir"
                        id="a68"
                        x3="3.88847"
                        xFract="0.33474527"
                        y3="5.47941"
                        yFract="0.50031757"
                        z3="6.79117"
                        zFract="0.3395585"/>
                  <atom elementType="Ir"
                        id="a69"
                        x3="7.7522"
                        xFract="0.66736076"
                        y3="5.47601"
                        yFract="0.50000712"
                        z3="6.6927"
                        zFract="0.334635"/>
                  <atom elementType="Ir"
                        id="a70"
                        x3="-0.00233"
                        xFract="-0.00020058"
                        y3="8.20695"
                        yFract="0.74936559"
                        z3="6.68739"
                        zFract="0.3343695"/>
                  <atom elementType="Ir"
                        id="a71"
                        x3="3.87046"
                        xFract="0.33319485"
                        y3="8.26527"
                        yFract="0.75469071"
                        z3="6.67596"
                        zFract="0.333798"/>
                  <atom elementType="Ir"
                        id="a72"
                        x3="7.74704"
                        xFract="0.66691655"
                        y3="8.22355"
                        yFract="0.75088131"
                        z3="6.67996"
                        zFract="0.333998"/>
                  <atom elementType="H"
                        id="a73"
                        x3="4.84543"
                        xFract="0.41712673"
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      </module>
   </module>
</module>
