<?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">2022-10-03T10:54:02.000</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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                        y3="4.106949"
                        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"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        xFract="0.0000"
                        y3="0.0000"
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                        z3="1.368983"
                        zFract="0.06844915"/>
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                        x3="3.87206861"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.368983"
                        zFract="0.06844915"/>
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                        x3="7.74413734"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.368983"
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                        yFract="0.2500"
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                        x3="3.87206861"
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                        y3="2.737966"
                        yFract="0.2500"
                        z3="1.368983"
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                        xFract="0.66666667"
                        y3="2.737966"
                        yFract="0.2500"
                        z3="1.368983"
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
                        zFract="0.06844915"/>
                  <atom elementType="Ir"
                        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"
                        zFract="0.06844915"/>
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                        id="a22"
                        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"
                        yFract="0.7500"
                        z3="1.368983"
                        zFract="0.06844915"/>
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                        id="a24"
                        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"
                        yFract="0.3750"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a30"
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                        x3="5.80810298"
                        xFract="0.5000"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a33"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="6.844915"
                        yFract="0.6250"
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                        id="a35"
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                        xFract="0.5000"
                        y3="9.582881"
                        yFract="0.8750"
                        z3="2.737966"
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                        yFract="0.8750"
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                        y3="0.00406248"
                        yFract="0.00037094"
                        z3="4.0707294"
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                        xFract="0.66646228"
                        y3="0.00059151"
                        yFract="0.00005401"
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                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
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                  <bond atomRefs2="a61 a64" order="S"/>
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                  <bond atomRefs2="a63 a66" order="S"/>
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                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a76 a81" order="S"/>
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                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
               </bondArray>
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                  <atomArray count="3 6 72 2" elementType="C H Ir O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13907.654900000014</scalar>
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            </molecule>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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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">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">678.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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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>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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0.002793 -0.002415 0.001200 0.004404 -0.002139 -0.003409 0.000346 0.001363 0.002411 0.008681 -0.000600 -0.005529 0.005207 0.003968 0.003352 0.001436 0.002452 0.004206 0.000757 -0.001197 0.004680 0.002824 0.000169 -0.001937 0.000710 0.002979 0.001181 0.003835 0.001058 0.003083 -0.002241 -0.001632 -0.004202 0.000341 0.006123 -0.004931 -0.007967 0.004762 0.003789 0.006364 0.001272 -0.004614 -0.003045 0.004321 0.008675 -0.004747 0.005250 0.000817 0.003590 -0.000515 -0.000958 0.001967 0.012547 0.002568 0.011312 0.016216 -0.001687 -0.008279 -0.007636 -0.012420 0.006580 0.008328 -0.004930 -0.016389 -0.005001 -0.006568 0.015299</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">-661.27019517</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-661.20503031</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-661.23761274</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3686</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4607805E-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="0.00062"
                        xFract="0.00005337"
                        y3="-0.0001"
                        yFract="-0.00000913"
                        z3="4.07271"
                        zFract="0.2036355"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.8711"
                        xFract="0.33324995"
                        y3="0.00505"
                        yFract="0.00046111"
                        z3="4.0703"
                        zFract="0.203515"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.74128"
                        xFract="0.66642069"
                        y3="0.00123"
                        yFract="0.00011231"
                        z3="4.07305"
                        zFract="0.2036525"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="11.61458"
                        xFract="0.99986003"
                        y3="2.73781"
                        yFract="0.24998576"
                        z3="4.06817"
                        zFract="0.2034085"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.8703"
                        xFract="0.33318108"
                        y3="2.73868"
                        yFract="0.25006519"
                        z3="4.12598"
                        zFract="0.206299"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="7.74497"
                        xFract="0.66673835"
                        y3="2.73804"
                        yFract="0.25000676"
                        z3="4.06841"
                        zFract="0.2034205"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="0.00067"
                        xFract="0.00005768"
                        y3="5.47572"
                        yFract="0.49998064"
                        z3="4.07318"
                        zFract="0.203659"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="3.87215"
                        xFract="0.33334034"
                        y3="5.47244"
                        yFract="0.49968115"
                        z3="4.07127"
                        zFract="0.2035635"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.7421"
                        xFract="0.66649128"
                        y3="5.47685"
                        yFract="0.50008382"
                        z3="4.07215"
                        zFract="0.2036075"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="11.61485"
                        xFract="0.99988327"
                        y3="8.21419"
                        yFract="0.75002666"
                        z3="4.0705"
                        zFract="0.203525"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="3.87174"
                        xFract="0.33330504"
                        y3="8.21405"
                        yFract="0.75001388"
                        z3="4.06948"
                        zFract="0.203474"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="7.74568"
                        xFract="0.66679947"
                        y3="8.21453"
                        yFract="0.75005771"
                        z3="4.07057"
                        zFract="0.2035285"/>
                  <atom elementType="Ir"
                        id="a49"
                        x3="1.93351"
                        xFract="0.16644936"
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                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a76 a81" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a79 a83" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
               </bondArray>
               <formula concise="C3H6Ir72O2">
                  <atomArray count="3 6 72 2" elementType="C H Ir O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13907.654900000014</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
