<?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">2022-10-03T10:56:35.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        z3="0.0000"
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                        y3="1.368983"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.83333333"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        yFract="0.0000"
                        z3="1.368983"
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                        z3="1.368983"
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                        xFract="0.0000"
                        y3="5.475932"
                        yFract="0.5000"
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                        id="a20"
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                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
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                        id="a21"
                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
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                        xFract="0.0000"
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                        z3="1.368983"
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                        id="a23"
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                        y3="8.213898"
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                        id="a25"
                        x3="1.93603436"
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                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a26"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a27"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                        id="a28"
                        x3="1.93603436"
                        xFract="0.16666667"
                        y3="4.106949"
                        yFract="0.3750"
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                        id="a29"
                        x3="5.80810298"
                        xFract="0.5000"
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                        y3="10.94949719"
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                  <bond atomRefs2="a59 a72" order="S"/>
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                  <bond atomRefs2="a60 a70" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
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                  <bond atomRefs2="a65 a68" order="S"/>
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                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a82" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a75 a79" order="S"/>
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                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
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               <formula concise="C3H6Ir72S">
                  <atomArray count="3 6 72 1" elementType="C H Ir S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13907.721100000013</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <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">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">672.0000</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>
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               <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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            </parameterList>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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            </module>
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         <module dictRef="cc:calculation" id="calculation">
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0.003316 -0.905095 0.054908 0.055119 -0.908336 0.019594 -0.014859 -0.972722 -0.028240 -0.013631 -0.981698 -0.012990 0.005126 -0.803598 0.024883 0.003608 -1.025804 -0.044302 -0.004668 -0.858571 0.016194 -0.016389 -0.963567 0.026136 -0.006450 -0.945688 -0.003883 0.012446 -0.907742 -0.030431 0.055393 -0.723700 -0.044242 -0.027232 -0.866328 0.036139 0.054001 -0.828825 0.052579 -0.014457 -0.697650 -0.034806 -0.048295 -1.053043 -0.006703 0.056665 -0.707447 0.020964 -0.043881 -0.709058 0.024709 0.031172 -0.955484 -0.046808 -0.074495 -0.667782 -0.062175 -0.019582 -0.769376 0.007195 0.033538 -0.795281 0.091246 -0.029590 -0.778517 0.001215 -0.004993 0.006035 0.003059 0.002144 0.003849 -0.002442 0.000764 0.004065 0.000191 0.009403 -0.003507 0.005109 0.000138 -0.003084 -0.002602 -0.001134 0.006172 -0.002737 -0.007689 -0.003050 -0.003506 0.002483 0.003642 0.004356 -0.004470 0.001852 0.002856 0.004712 -0.000615 0.000626 -0.002662 0.006051 0.000029 0.005738 -0.018143 0.010309 0.007060 0.004337 -0.003162 0.010332 0.000190 -0.004566 0.004653 -0.004217 -0.005289 -0.000211 0.000279 -0.008956 -0.001120 -0.004087 0.008355 0.000885 0.003129 0.007335 0.009254 -0.000456 -0.004179 -0.001748 -0.004900 0.010969 -0.001794 0.002017 0.006078 0.007218 0.004957 -0.003064 -0.001579 0.005195 0.007155 -0.006104 -0.005305 0.001866 -0.004186 0.006740 0.006853 -0.004061 0.000142 0.001947 0.001068 -0.003232 -0.002016 -0.005548 0.001287 0.005221 0.000290 -0.005436 0.006739 0.002262 -0.000600 0.005506 -0.001223 0.000070 -0.006207 0.004016 -0.003365 0.001691 -0.004274 -0.001114 -0.002616 -0.005181 0.006215 -0.011198 0.001951 -0.009043 0.007386 -0.001682 0.008724 -0.000197 0.006593 -0.007784 -0.001476 0.018215 -0.002379 0.004208 0.008362 0.007272 -0.008780 0.002505 0.008034 0.008193 -0.003671 0.003621 0.006362 -0.002134 -0.003309 -0.003079 -0.000425 0.007344 -0.010938 -0.011245 -0.011451 -0.005214 0.011761 0.005175 0.001675 -0.007290 -0.016738</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">-653.74827061</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-653.69247990</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-653.72037525</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3711</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1658400E-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="-0.00069"
                        xFract="-0.0000594"
                        y3="-0.00118"
                        yFract="-0.00010774"
                        z3="4.08067"
                        zFract="0.2040335"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.86365"
                        xFract="0.3326086"
                        y3="0.00385"
                        yFract="0.00035154"
                        z3="4.07365"
                        zFract="0.2036825"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.7504"
                        xFract="0.6672058"
                        y3="10.94904"
                        yFract="0.99974214"
                        z3="4.06768"
                        zFract="0.203384"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="0.00466"
                        xFract="0.00040116"
                        y3="2.74136"
                        yFract="0.2503099"
                        z3="4.07749"
                        zFract="0.2038745"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.86866"
                        xFract="0.33303989"
                        y3="2.73101"
                        yFract="0.24936486"
                        z3="4.09137"
                        zFract="0.2045685"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="7.75015"
                        xFract="0.66718428"
                        y3="2.73069"
                        yFract="0.24933564"
                        z3="4.06618"
                        zFract="0.203309"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="-0.00021"
                        xFract="-0.00001808"
                        y3="5.47729"
                        yFract="0.500124"
                        z3="4.08453"
                        zFract="0.2042265"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="3.86735"
                        xFract="0.33292712"
                        y3="5.47813"
                        yFract="0.5002007"
                        z3="4.08064"
                        zFract="0.204032"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.73957"
                        xFract="0.66627348"
                        y3="5.47916"
                        yFract="0.50029474"
                        z3="4.10808"
                        zFract="0.205404"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="11.60608"
                        xFract="0.99912829"
                        y3="8.21057"
                        yFract="0.74969612"
                        z3="4.07431"
                        zFract="0.2037155"/>
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                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a82" order="S"/>
                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a75 a79" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="C3H6Ir72S">
                  <atomArray count="3 6 72 1" elementType="C H Ir S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13907.721100000013</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
