<?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">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-20T02:52:33.000</scalar>
               </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>
               </crystal>
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                        z3="0.0000"
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                        y3="1.368983"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.3750"
                        z3="0.0000"
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                        z3="0.0000"
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                        xFract="0.5000"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.83333333"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        z3="1.368983"
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                        yFract="0.0000"
                        z3="1.368983"
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                        z3="1.368983"
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                        z3="1.368983"
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                        xFract="0.0000"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
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                        id="a20"
                        x3="3.87206861"
                        xFract="0.33333333"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
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                        xFract="0.0000"
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                        z3="1.368983"
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                        id="a23"
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                        xFract="0.33333333"
                        y3="8.213898"
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                        z3="1.368983"
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                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="8.213898"
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                        z3="1.368983"
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                        id="a25"
                        x3="1.93603436"
                        xFract="0.16666667"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a26"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a27"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a28"
                        x3="1.93603436"
                        xFract="0.16666667"
                        y3="4.106949"
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                        z3="2.737966"
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                        id="a29"
                        x3="5.80810298"
                        xFract="0.5000"
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                        y3="6.844915"
                        yFract="0.6250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        x3="9.68017159"
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                        y3="6.844915"
                        yFract="0.6250"
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                        y3="10.94210699"
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                        xFract="0.6657699"
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                  <bond atomRefs2="a86 a87" order="S"/>
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               <parameter dictRef="v:ispin">
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                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfone">
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0.004967 0.004884 -0.000168 0.000587 -0.002939 -0.000697 0.007920 -0.003566 -0.001960 -0.002178 -0.002300 -0.003496 -0.002431 0.000041 -0.000499 0.002273 -0.001156 0.006894 0.002216 -0.002263 -0.002374 -0.002203 0.005598 0.004010 0.003327 -0.001042 0.000927 -0.001544 0.002532 -0.002770 -0.004232 -0.000220 0.001704 -0.000160 -0.001052 -0.001101 -0.009096 -0.005490 0.002121 -0.002897 -0.003344 0.003337 -0.002490 -0.005203 0.001031 -0.000161 -0.001615 0.001081 -0.002236 0.001768 0.001430 0.001135 -0.006310 -0.001927 0.010258 0.000986 0.005625 0.000461 -0.005043 0.001378 0.006509 -0.002188 0.000397 0.001343 -0.003087 -0.001722 -0.000061 -0.009420 0.003810 -0.008142 -0.002848 0.004998 -0.004919 -0.013938 0.004261 0.008147 -0.004674 0.005077 -0.009484 0.009747 0.002715 -0.008605 -0.014584 -0.000243 -0.003497 -0.003230 0.006873 0.007342 0.005224 -0.004422 0.004124 0.000115 -0.015028</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">-700.01469890</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-699.97191037</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-699.99330464</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.7030</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9101795E-04</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="0.00324"
                        xFract="0.00027892"
                        y3="-0.00053"
                        yFract="-0.00004839"
                        z3="4.08283"
                        zFract="0.2041415"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.86695"
                        xFract="0.33289269"
                        y3="0.00318"
                        yFract="0.00029036"
                        z3="4.07939"
                        zFract="0.2039695"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.73547"
                        xFract="0.66592053"
                        y3="10.94722"
                        yFract="0.99957596"
                        z3="4.08267"
                        zFract="0.2041335"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="0.00275"
                        xFract="0.00023674"
                        y3="2.72925"
                        yFract="0.24920415"
                        z3="4.06687"
                        zFract="0.2033435"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.86452"
                        xFract="0.3326835"
                        y3="2.73439"
                        yFract="0.24967348"
                        z3="4.1415"
                        zFract="0.207075"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="7.75431"
                        xFract="0.6675424"
                        y3="2.73501"
                        yFract="0.24973009"
                        z3="4.05849"
                        zFract="0.2029245"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="0.00661"
                        xFract="0.00056903"
                        y3="5.48133"
                        yFract="0.50049288"
                        z3="4.07036"
                        zFract="0.203518"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="3.86447"
                        xFract="0.33267919"
                        y3="5.46994"
                        yFract="0.49945288"
                        z3="4.10465"
                        zFract="0.2052325"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.7454"
                        xFract="0.66677537"
                        y3="5.48527"
                        yFract="0.50085264"
                        z3="4.07867"
                        zFract="0.2039335"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="11.60787"
                        xFract="0.99928239"
                        y3="8.2220"
                        yFract="0.75073978"
                        z3="4.07305"
                        zFract="0.2036525"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="3.86505"
                        xFract="0.33272912"
                        y3="8.21034"
                        yFract="0.74967512"
                        z3="4.09445"
                        zFract="0.2047225"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="7.7424"
                        xFract="0.66651711"
                        y3="8.21244"
                        yFract="0.74986687"
                        z3="4.10482"
                        zFract="0.205241"/>
                  <atom elementType="Ir"
                        id="a49"
                        x3="1.95086"
                        xFract="0.16794296"
                        y3="1.38039"
                        yFract="0.12604156"
                        z3="5.53399"
                        zFract="0.2766995"/>
                  <atom elementType="Ir"
                        id="a50"
                        x3="5.79728"
                        xFract="0.49906829"
                        y3="1.3757"
                        yFract="0.12561332"
                        z3="5.50915"
                        zFract="0.2754575"/>
                  <atom elementType="Ir"
                        id="a51"
                        x3="9.69266"
                        xFract="0.83440842"
                        y3="1.35445"
                        yFract="0.12367301"
                        z3="5.47768"
                        zFract="0.273884"/>
                  <atom elementType="Ir"
                        id="a52"
                        x3="1.92051"
                        xFract="0.16533023"
                        y3="4.10945"
                        yFract="0.37522836"
                        z3="5.45071"
                        zFract="0.2725355"/>
                  <atom elementType="Ir"
                        id="a53"
                        x3="5.82095"
                        xFract="0.50110596"
                        y3="4.09731"
                        yFract="0.37411988"
                        z3="5.41584"
                        zFract="0.270792"/>
                  <atom elementType="Ir"
                        id="a54"
                        x3="9.68155"
                        xFract="0.83345199"
                        y3="4.10169"
                        yFract="0.37451981"
                        z3="5.45386"
                        zFract="0.272693"/>
                  <atom elementType="Ir"
                        id="a55"
                        x3="1.92372"
                        xFract="0.16560657"
                        y3="6.86332"
                        yFract="0.62668054"
                        z3="5.45722"
                        zFract="0.272861"/>
                  <atom elementType="Ir"
                        id="a56"
                        x3="5.80354"
                        xFract="0.49960719"
                        y3="6.8549"
                        yFract="0.62591172"
                        z3="5.40642"
                        zFract="0.270321"/>
                  <atom elementType="Ir"
                        id="a57"
                        x3="9.67081"
                        xFract="0.83252742"
                        y3="6.83872"
                        yFract="0.62443434"
                        z3="5.46647"
                        zFract="0.2733235"/>
                  <atom elementType="Ir"
                        id="a58"
                        x3="1.9438"
                        xFract="0.16733519"
                        y3="9.58262"
                        yFract="0.87497617"
                        z3="5.49403"
                        zFract="0.2747015"/>
                  <atom elementType="Ir"
                        id="a59"
                        x3="5.81181"
                        xFract="0.50031913"
                        y3="9.58423"
                        yFract="0.87512318"
                        z3="5.4804"
                        zFract="0.27402"/>
                  <atom elementType="Ir"
                        id="a60"
                        x3="9.6544"
                        xFract="0.83111474"
                        y3="9.56601"
                        yFract="0.87345953"
                        z3="5.5114"
                        zFract="0.27557"/>
                  <atom elementType="Ir"
                        id="a61"
                        x3="11.61483"
                        xFract="0.99988155"
                        y3="10.94437"
                        yFract="0.99931573"
                        z3="6.69674"
                        zFract="0.334837"/>
                  <atom elementType="Ir"
                        id="a62"
                        x3="3.88007"
                        xFract="0.33402214"
                        y3="0.00115"
                        yFract="0.000105"
                        z3="6.68979"
                        zFract="0.3344895"/>
                  <atom elementType="Ir"
                        id="a63"
                        x3="7.74814"
                        xFract="0.66701125"
                        y3="0.0261"
                        yFract="0.00238316"
                        z3="6.69348"
                        zFract="0.334674"/>
                  <atom elementType="Ir"
                        id="a64"
                        x3="11.6069"
                        xFract="0.99919888"
                        y3="2.74466"
                        yFract="0.25061122"
                        z3="6.67677"
                        zFract="0.3338385"/>
                  <atom elementType="Ir"
                        id="a65"
                        x3="3.95675"
                        xFract="0.34062327"
                        y3="2.78195"
                        yFract="0.25401612"
                        z3="6.85782"
                        zFract="0.342891"/>
                  <atom elementType="Ir"
                        id="a66"
                        x3="7.7743"
                        xFract="0.66926327"
                        y3="2.69608"
                        yFract="0.24617545"
                        z3="6.66224"
                        zFract="0.333112"/>
                  <atom elementType="Ir"
                        id="a67"
                        x3="11.5937"
                        xFract="0.99806254"
                        y3="5.47839"
                        yFract="0.50022444"
                        z3="6.6767"
                        zFract="0.333835"/>
                  <atom elementType="Ir"
                        id="a68"
                        x3="3.86186"
                        xFract="0.3324545"
                        y3="5.50968"
                        yFract="0.50308148"
                        z3="6.71765"
                        zFract="0.3358825"/>
                  <atom elementType="Ir"
                        id="a69"
                        x3="7.76542"
                        xFract="0.66849882"
                        y3="5.40187"
                        yFract="0.4932375"
                        z3="6.72233"
                        zFract="0.3361165"/>
                  <atom elementType="Ir"
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         </module>
      </module>
   </module>
</module>
