<?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">2022-09-29T01:04:43.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        z3="0.0000"
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                        y3="1.368983"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        xFract="0.5000"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.83333333"
                        y3="6.844915"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.0000"
                        z3="1.368983"
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                        z3="1.368983"
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                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
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                        xFract="0.33333333"
                        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"
                        y3="8.213898"
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                        z3="1.368983"
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                        id="a23"
                        x3="3.87206861"
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                        yFract="0.7500"
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                        x3="7.74413734"
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                        y3="8.213898"
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                        id="a25"
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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"
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                        id="a29"
                        x3="5.80810298"
                        xFract="0.5000"
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                        zFract="0.1368983"/>
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                        yFract="0.6250"
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                        zFract="0.1368983"/>
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                        y3="6.844915"
                        yFract="0.6250"
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                        xFract="0.5000"
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                        y3="10.95104436"
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                        xFract="0.66665057"
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:voskown">
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0.000654 -0.001064 0.007417 -0.000916 0.003761 0.000621 0.002398 -0.005251 0.001185 0.003906 0.001116 -0.000463 -0.001998 0.001465 0.002382 0.000639 -0.002026 0.000671 -0.002590 -0.003690 0.000089 -0.006464 -0.001678 -0.002517 -0.002609 -0.001441 -0.000976 0.002159 -0.005188 0.005628 0.001878 -0.002826 -0.002713 0.004413 -0.000258 0.002686 -0.005838 -0.005742 -0.001711 -0.001168 -0.002731 0.000369 -0.002892 0.003515 -0.017337 0.004550 0.002946 0.008712 -0.010661 0.006710 -0.003263 -0.002074 -0.006335 -0.003950 0.003630 -0.001762 0.001288 0.000141 -0.006366 0.010850 -0.014462 0.002787 0.004850 -0.002029 0.005735 -0.010173 -0.002954 0.005958 -0.004902 -0.002531 0.005920 0.006812 0.005264 0.004326 -0.000697 0.011488 0.011806 -0.008684 0.001238 -0.000006 0.004121 0.002170 0.003044 -0.014487 0.007495 0.001762 -0.006330 0.001414</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">-683.97685092</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-683.91287192</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-683.94486142</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.6320</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7470511E-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="11.6141"
                        xFract="0.99981871"
                        y3="0.00035"
                        yFract="0.00003196"
                        z3="4.0698"
                        zFract="0.20349"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.87233"
                        xFract="0.33335583"
                        y3="0.00022"
                        yFract="0.00002009"
                        z3="4.06744"
                        zFract="0.203372"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.74417"
                        xFract="0.66666948"
                        y3="-0.00027"
                        yFract="-0.00002465"
                        z3="4.06963"
                        zFract="0.2034815"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="0.00361"
                        xFract="0.00031077"
                        y3="2.73905"
                        yFract="0.25009898"
                        z3="4.07304"
                        zFract="0.203652"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.87497"
                        xFract="0.3335831"
                        y3="2.74244"
                        yFract="0.25040851"
                        z3="4.06962"
                        zFract="0.203481"/>
                  <atom elementType="Ir"
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                  <bond atomRefs2="a48 a60" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a65" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a53 a65" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a66" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a66" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a55 a67" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a68" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a69" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a58 a71" order="S"/>
                  <bond atomRefs2="a58 a70" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a87" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a82" order="S"/>
                  <bond atomRefs2="a74 a86" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a79 a85" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a81 a85" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a82 a86" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
               </bondArray>
               <formula concise="C4H9Ir72NO">
                  <atomArray count="4 9 72 1 1" elementType="C H Ir N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13917.672900000014</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
