<?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">2022-09-29T01:39:04.000</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"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.16666667"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.16666667"
                        y3="9.582881"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="9.582881"
                        yFract="0.8750"
                        z3="0.0000"
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                        z3="0.0000"
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                        y3="0.0000"
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                        z3="1.368983"
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                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.368983"
                        zFract="0.06844915"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.368983"
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                        xFract="0.66666667"
                        y3="2.737966"
                        yFract="0.2500"
                        z3="1.368983"
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
                        zFract="0.06844915"/>
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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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                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.213898"
                        yFract="0.7500"
                        z3="1.368983"
                        zFract="0.06844915"/>
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                        id="a23"
                        x3="3.87206861"
                        xFract="0.33333333"
                        y3="8.213898"
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                        z3="1.368983"
                        zFract="0.06844915"/>
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                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="8.213898"
                        yFract="0.7500"
                        z3="1.368983"
                        zFract="0.06844915"/>
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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"/>
                  <atom elementType="Ir"
                        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"
                        yFract="0.3750"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a29"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="4.106949"
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                        z3="2.737966"
                        zFract="0.1368983"/>
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                        xFract="0.5000"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a33"
                        x3="9.68017159"
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                        y3="6.844915"
                        yFract="0.6250"
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                        xFract="0.5000"
                        y3="9.582881"
                        yFract="0.8750"
                        z3="2.737966"
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                        y3="10.94370486"
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                        id="a39"
                        x3="7.75606103"
                        xFract="0.66769314"
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                  <bond atomRefs2="a83 a84" order="S"/>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
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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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0.003700 0.005679 -0.010797 -0.002767 -0.003253 -0.003187 0.005949 -0.001257 0.001972 -0.005284 0.009427 -0.006751 0.003551 -0.008576 0.003668 0.001176 0.000622 0.007512 -0.001679 0.004008 0.003235 -0.004581 -0.011046 0.004840 0.001981 0.002183 -0.003567 -0.000253 0.002030 -0.001472 -0.001406 0.003428 0.001744 0.001172 0.012246 0.002221 0.000742 0.008884 0.004996 0.002453 0.001976 -0.004334 -0.003236 -0.009621 0.008264 -0.001207 -0.003615 0.005419 -0.001363 -0.006486 0.001868 -0.005605 -0.002354 -0.005976 0.010687 -0.001809 0.004275 -0.007237 0.006035 0.001027 -0.001276 0.004196 0.000856 -0.002685 0.001171 -0.001803 0.001756 0.000468 0.002648 -0.005008 -0.001920 -0.002509 -0.005359 0.004190 -0.008666 0.004501 -0.002352 0.000632 0.001868 -0.002406 0.000267 0.002874 -0.001527 -0.002351 -0.001596 -0.006588 0.006640 -0.003917 0.002418 -0.008807 -0.001734 -0.005126 -0.001291 0.008223 -0.004113 -0.001281 0.012330 0.003628 -0.005286 0.011395 0.004883 0.003766 0.006850 -0.002638 0.008165 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0.004355 -0.006576 0.001330 0.003053 0.004038 0.003299 0.000295 -0.002365 0.001950 -0.001362 0.001972 0.000055 0.000444 -0.001159 -0.000447 -0.000174 -0.005415 0.004921 -0.005011 0.004017 -0.002205 0.000832 0.001824 -0.003051 0.000157 0.002095 -0.002246 0.000687 0.000442 0.000094 0.004733 -0.008783 0.004007 -0.013411 0.001956 0.000044 -0.002359 0.002837 -0.004586 0.001233 0.009190 0.001002 -0.001526 0.006066 -0.005827 -0.000417 0.001924 -0.000983 0.007335 -0.003663 0.006345 0.001164 0.009670 0.000203 0.002888 0.003198 -0.015449 0.005089 -0.001901 -0.008822 0.015531 0.001500 0.014663 -0.004838 -0.004927 -0.011158 0.012216 0.000178</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">-678.09409583</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-678.03313834</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-678.06361708</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4233</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1169572E-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="-0.00164"
                        xFract="-0.00014118"
                        y3="-0.00049"
                        yFract="-0.00004474"
                        z3="4.07128"
                        zFract="0.203564"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.8729"
                        xFract="0.3334049"
                        y3="-0.00129"
                        yFract="-0.00011779"
                        z3="4.06864"
                        zFract="0.203432"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.7496"
                        xFract="0.66713693"
                        y3="0.00091"
                        yFract="0.00008309"
                        z3="4.07328"
                        zFract="0.203664"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="0.00449"
                        xFract="0.00038653"
                        y3="2.74058"
                        yFract="0.25023868"
                        z3="4.10721"
                        zFract="0.2053605"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.87191"
                        xFract="0.33331968"
                        y3="2.73203"
                        yFract="0.24945799"
                        z3="4.11716"
                        zFract="0.205858"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="7.7462"
                        xFract="0.66684424"
                        y3="2.73706"
                        yFract="0.24991727"
                        z3="4.07588"
                        zFract="0.203794"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="-0.00272"
                        xFract="-0.00023416"
                        y3="5.4775"
                        yFract="0.50014317"
                        z3="4.06762"
                        zFract="0.203381"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="3.87456"
                        xFract="0.33354781"
                        y3="5.4733"
                        yFract="0.49975968"
                        z3="4.08464"
                        zFract="0.204232"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.75007"
                        xFract="0.66717739"
                        y3="5.4750"
                        yFract="0.4999149"
                        z3="4.07177"
                        zFract="0.2035885"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="-0.00803"
                        xFract="-0.00069128"
                        y3="8.21439"
                        yFract="0.75004492"
                        z3="4.0634"
                        zFract="0.20317"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="3.87718"
                        xFract="0.33377335"
                        y3="8.21058"
                        yFract="0.74969704"
                        z3="4.06434"
                        zFract="0.203217"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="7.74474"
                        xFract="0.66671855"
                        y3="8.21481"
                        yFract="0.75008327"
                        z3="4.07447"
                        zFract="0.2037235"/>
                  <atom elementType="Ir"
                        id="a49"
                        x3="1.92537"
                        xFract="0.16574861"
                        y3="1.34184"
                        yFract="0.12252161"
                        z3="5.4483"
                        zFract="0.272415"/>
                  <atom elementType="Ir"
                        id="a50"
                        x3="5.80535"
                        xFract="0.49976301"
                        y3="1.36947"
                        yFract="0.12504447"
                        z3="5.48812"
                        zFract="0.274406"/>
                  <atom elementType="Ir"
                        id="a51"
                        x3="9.71471"
                        xFract="0.83630663"
                        y3="1.38384"
                        yFract="0.12635657"
                        z3="5.50647"
                        zFract="0.2753235"/>
                  <atom elementType="Ir"
                        id="a52"
                        x3="1.93123"
                        xFract="0.16625308"
                        y3="4.12767"
                        yFract="0.37689201"
                        z3="5.44371"
                        zFract="0.2721855"/>
                  <atom elementType="Ir"
                        id="a53"
                        x3="5.80387"
                        xFract="0.4996356"
                        y3="4.0990"
                        yFract="0.37427419"
                        z3="5.48821"
                        zFract="0.2744105"/>
                  <atom elementType="Ir"
                        id="a54"
                        x3="9.69887"
                        xFract="0.83494301"
                        y3="4.10359"
                        yFract="0.37469329"
                        z3="5.49502"
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                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a77 a83" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a79 a84" order="S"/>
                  <bond atomRefs2="a80 a84" order="S"/>
                  <bond atomRefs2="a81 a85" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a86" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
               </bondArray>
               <formula concise="C4H8Ir72O2">
                  <atomArray count="4 8 72 2" elementType="C H Ir O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13919.665600000015</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
