<?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">
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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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                        xFract="0.5000"
                        y3="6.844915"
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                        z3="0.0000"
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                        y3="6.844915"
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                        z3="1.368983"
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                        id="a21"
                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="5.475932"
                        yFract="0.5000"
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                        id="a25"
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                        id="a26"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
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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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                  <bond atomRefs2="a69 a72" order="S"/>
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                  <bond atomRefs2="a74 a85" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
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                  <bond atomRefs2="a84 a88" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
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            <parameterList>
               <parameter dictRef="v:nwrite">
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               </parameter>
               <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="cc:temp">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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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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         <module dictRef="cc:calculation" id="calculation">
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-0.001929 0.000743 -0.000413 0.000449 -0.002861 -0.000531 -0.000273 0.000806 -0.000333 0.000263 -0.003930 -0.000340 -0.001967 -0.004172 0.002439 -0.000099 -0.002228 -0.004713 -0.001171 0.004415 -0.001736 -0.001115 -0.000335 -0.002206 0.003412 -0.000540 0.000130 0.001320 0.000376 0.004891 -0.001139 0.000024 0.001554 0.003635 0.003770 0.000762 0.003012 0.001111 -0.003019 -0.002565 -0.001047 0.003120 0.000506 0.001346 0.003259 -0.001430 0.001033 0.000611 0.002212 -0.000077 0.006166 0.001804 0.000884 -0.000430 0.001797 -0.000948 0.001619 0.002111 -0.003807 -0.000851 0.001874 0.000516 -0.001391 -0.000325 0.000324 -0.001811 -0.002524 -0.001628 0.001853 0.001972 -0.003680 -0.000647 0.005284 -0.001186 0.002379 -0.001354 -0.000442 -0.003640 -0.001490 -0.004014 -0.002916 -0.000300 0.001183 0.004707 0.002239 -0.004255 0.002210 0.000310 0.001655 -0.005742 -0.001112 -0.002283 0.001341 0.001430 0.000814 -0.002230 0.003883 0.000280 0.001188 0.005539 -0.001310 0.000693 -0.002304 -0.002048 0.000699 0.002012 -0.002553 -0.000453 -0.001399 -0.002923 0.002836 0.010983 -0.002134 -0.001381 0.002320 0.000964 -0.001968 -0.001447 0.004988 -0.003344 0.007683 -0.006674 -0.004328 0.001808 0.000354 -0.002915 0.002243 0.002574 0.004653 0.001272 -0.005401 0.002476 -0.014264 -0.002532 0.014487 -0.007635 0.005910 -0.000339 0.012368 -0.002917 0.001168 0.000793 0.008890 -0.004428 0.004907 0.006913 -0.006899 0.011820 0.000239</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">-688.77319671</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-688.71368882</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-688.74344277</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.5804</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6631975E-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="-0.00133"
                        xFract="-0.0001145"
                        y3="10.95017"
                        yFract="0.99984532"
                        z3="4.07076"
                        zFract="0.203538"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.87164"
                        xFract="0.33329643"
                        y3="-0.00008"
                        yFract="-0.0000073"
                        z3="4.06506"
                        zFract="0.203253"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.74761"
                        xFract="0.66696562"
                        y3="10.94944"
                        yFract="0.99977867"
                        z3="4.06837"
                        zFract="0.2034185"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="0.00444"
                        xFract="0.00038222"
                        y3="2.73822"
                        yFract="0.25002319"
                        z3="4.07255"
                        zFract="0.2036275"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.86864"
                        xFract="0.33303817"
                        y3="2.74236"
                        yFract="0.25040121"
                        z3="4.09012"
                        zFract="0.204506"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="7.74456"
                        xFract="0.66670306"
                        y3="2.73717"
                        yFract="0.24992732"
                        z3="4.06495"
                        zFract="0.2032475"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="0.00047"
                        xFract="0.00004046"
                        y3="5.47654"
                        yFract="0.50005552"
                        z3="4.06634"
                        zFract="0.203317"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="3.86759"
                        xFract="0.33294778"
                        y3="5.47362"
                        yFract="0.49978889"
                        z3="4.14491"
                        zFract="0.2072455"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.74233"
                        xFract="0.66651108"
                        y3="5.47635"
                        yFract="0.50003817"
                        z3="4.07612"
                        zFract="0.203806"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="-0.00149"
                        xFract="-0.00012827"
                        y3="8.21495"
                        yFract="0.75009606"
                        z3="4.0673"
                        zFract="0.203365"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="3.86668"
                        xFract="0.33286944"
                        y3="8.20637"
                        yFract="0.74931263"
                        z3="4.07706"
                        zFract="0.203853"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="7.74038"
                        xFract="0.66634321"
                        y3="8.21282"
                        yFract="0.74990157"
                        z3="4.06933"
                        zFract="0.2034665"/>
                  <atom elementType="Ir"
                        id="a49"
                        x3="1.92845"
                        xFract="0.16601376"
                        y3="1.36793"
                        yFract="0.12490385"
                        z3="5.48683"
                        zFract="0.2743415"/>
                  <atom elementType="Ir"
                        id="a50"
                        x3="5.81364"
                        xFract="0.50047666"
                        y3="1.36305"
                        yFract="0.12445827"
                        z3="5.48015"
                        zFract="0.2740075"/>
                  <atom elementType="Ir"
                        id="a51"
                        x3="9.68663"
                        xFract="0.83388931"
                        y3="1.36648"
                        yFract="0.12477145"
                        z3="5.48036"
                        zFract="0.274018"/>
                  <atom elementType="Ir"
                        id="a52"
                        x3="1.9377"
                        xFract="0.16681006"
                        y3="4.11389"
                        yFract="0.37563377"
                        z3="5.49717"
                        zFract="0.2748585"/>
                  <atom elementType="Ir"
                        id="a53"
                        x3="5.80756"
                        xFract="0.49995326"
                        y3="4.10371"
                        yFract="0.37470425"
                        z3="5.47805"
                        zFract="0.2739025"/>
                  <atom elementType="Ir"
                        id="a54"
                        x3="9.68109"
                        xFract="0.83341239"
                        y3="4.10143"
                        yFract="0.37449607"
                        z3="5.47102"
                        zFract="0.273551"/>
                  <atom elementType="Ir"
                        id="a55"
                        x3="1.93236"
                        xFract="0.16635036"
                        y3="6.84514"
                        yFract="0.62502054"
                        z3="5.48174"
                        zFract="0.274087"/>
                  <atom elementType="Ir"
                        id="a56"
                        x3="5.8006"
                        xFract="0.49935409"
                        y3="6.8389"
                        yFract="0.62445078"
                        z3="5.48321"
                        zFract="0.2741605"/>
                  <atom elementType="Ir"
                        id="a57"
                        x3="9.67779"
                        xFract="0.83312831"
                        y3="6.84537"
                        yFract="0.62504155"
                        z3="5.47507"
                        zFract="0.2737535"/>
                  <atom elementType="Ir"
                        id="a58"
                        x3="1.92412"
                        xFract="0.165641"
                        y3="9.58347"
                        yFract="0.87505378"
                        z3="5.48443"
                        zFract="0.2742215"/>
                  <atom elementType="Ir"
                        id="a59"
                        x3="5.81724"
                        xFract="0.50078658"
                        y3="9.58434"
                        yFract="0.87513322"
                        z3="5.48033"
                        zFract="0.2740165"/>
                  <atom elementType="Ir"
                        id="a60"
                        x3="9.6780"
                        xFract="0.83314639"
                        y3="9.57984"
                        yFract="0.87472233"
                        z3="5.48177"
                        zFract="0.2740885"/>
                  <atom elementType="Ir"
                        id="a61"
                        x3="-0.0043"
                        xFract="-0.00037017"
                        y3="-0.00049"
                        yFract="-0.00004474"
                        z3="6.68308"
                        zFract="0.334154"/>
                  <atom elementType="Ir"
                        id="a62"
                        x3="3.87154"
                        xFract="0.33328782"
                        y3="10.94379"
                        yFract="0.99926277"
                        z3="6.67251"
                        zFract="0.3336255"/>
                  <atom elementType="Ir"
                        id="a63"
                        x3="7.74843"
                        xFract="0.66703621"
                        y3="-0.00251"
                        yFract="-0.00022918"
                        z3="6.67932"
                        zFract="0.333966"/>
                  <atom elementType="Ir"
                        id="a64"
                        x3="-0.00307"
                        xFract="-0.00026429"
                        y3="2.7441"
                        yFract="0.25056009"
                        z3="6.68692"
                        zFract="0.334346"/>
                  <atom elementType="Ir"
                        id="a65"
                        x3="3.87921"
                        xFract="0.33394811"
                        y3="2.69519"
                        yFract="0.24609418"
                        z3="6.6922"
                        zFract="0.33461"/>
                  <atom elementType="Ir"
                        id="a66"
                        x3="7.75326"
                        xFract="0.66745201"
                        y3="2.71805"
                        yFract="0.2481815"
                        z3="6.66928"
                        zFract="0.333464"/>
                  <atom elementType="Ir"
                        id="a67"
                        x3="11.59961"
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         </module>
      </module>
   </module>
</module>
