<?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">2022-10-03T11:35:24.000</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>
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                        xFract="0.5000"
                        y3="6.844915"
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                        z3="0.0000"
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                        y3="6.844915"
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                        yFract="0.0000"
                        z3="1.368983"
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                        y3="5.475932"
                        yFract="0.5000"
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                        y3="5.475932"
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                        z3="1.368983"
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                        id="a21"
                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="5.475932"
                        yFract="0.5000"
                        z3="1.368983"
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                        y3="8.213898"
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                        y3="1.368983"
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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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                        y3="4.106949"
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                        id="a29"
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                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
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                  <bond atomRefs2="a63 a72" order="S"/>
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                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
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                  <bond atomRefs2="a69 a81" order="S"/>
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                  <bond atomRefs2="a74 a79" order="S"/>
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                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
               </bondArray>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13879.644800000013</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
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               </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">
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               <parameter dictRef="v:nelect">
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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">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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0.015097 -0.790215 0.071343 0.048082 -0.801759 -0.098260 0.044453 -0.741035 -0.022819 -0.021385 -0.792422 0.067386 -0.051273 -0.820551 -0.094899 -0.047765 -0.740144 0.002238 -0.021096 -0.763207 -0.006922 -0.010045 -0.766346 -0.031050 -0.008671 -0.791483 -0.002190 0.000454 0.008620 0.001822 0.003141 -0.011137 -0.005250 -0.003967 0.005753 0.000777 0.000529 0.004585 0.005453 -0.000761 -0.001300 -0.004776 0.004062 -0.013052 0.000495 0.001007 0.007749 -0.004298 0.003312 0.007521 0.007260 -0.002859 -0.003790 -0.000462 -0.000346 0.005927 0.002129 -0.002306 -0.013964 0.002262 0.004542 0.007839 -0.009020 0.002140 0.000902 0.001656 -0.004382 -0.000697 0.010809 -0.001923 -0.001676 -0.003762 0.004500 0.000721 0.001009 -0.004314 -0.000045 0.004249 0.005526 -0.000271 -0.008012 -0.003755 0.007046 -0.002509 -0.001891 0.002582 -0.001143 0.001274 0.003513 -0.016272 -0.001304 0.001778 0.015482 0.003413 -0.002038 -0.008514 -0.000025 0.000444 -0.000768 0.000888 -0.002616 0.001365 0.000525 0.007227 0.002683 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               </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">-645.75865033</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-645.69282332</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-645.72573683</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3613</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3483797E-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="0.00199"
                        xFract="0.00017131"
                        y3="0.0015"
                        yFract="0.00013696"
                        z3="4.0716"
                        zFract="0.20358"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.87214"
                        xFract="0.33333948"
                        y3="-0.00015"
                        yFract="-0.0000137"
                        z3="4.07231"
                        zFract="0.2036155"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.74317"
                        xFract="0.66658339"
                        y3="-0.00006"
                        yFract="-0.00000548"
                        z3="4.06817"
                        zFract="0.2034085"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="11.6125"
                        xFract="0.99968097"
                        y3="2.73892"
                        yFract="0.25008711"
                        z3="4.07219"
                        zFract="0.2036095"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.8741"
                        xFract="0.33350821"
                        y3="2.73944"
                        yFract="0.25013459"
                        z3="4.07629"
                        zFract="0.2038145"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="7.74086"
                        xFract="0.66638453"
                        y3="2.74062"
                        yFract="0.25024233"
                        z3="4.07358"
                        zFract="0.203679"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="-0.00042"
                        xFract="-0.00003616"
                        y3="5.47584"
                        yFract="0.4999916"
                        z3="4.07186"
                        zFract="0.203593"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="3.86977"
                        xFract="0.33313545"
                        y3="5.47566"
                        yFract="0.49997516"
                        z3="4.06673"
                        zFract="0.2033365"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.73793"
                        xFract="0.6661323"
                        y3="5.47839"
                        yFract="0.50022444"
                        z3="4.10649"
                        zFract="0.2053245"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="11.6126"
                        xFract="0.99968958"
                        y3="8.21574"
                        yFract="0.75016819"
                        z3="4.07092"
                        zFract="0.203546"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="3.87456"
                        xFract="0.33354781"
                        y3="8.21183"
                        yFract="0.74981117"
                        z3="4.07491"
                        zFract="0.2037455"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="7.74086"
                        xFract="0.66638453"
                        y3="8.21089"
                        yFract="0.74972534"
                        z3="4.07201"
                        zFract="0.2036005"/>
                  <atom elementType="Ir"
                        id="a49"
                        x3="1.93957"
                        xFract="0.16697104"
                        y3="1.37353"
                        yFract="0.12541518"
                        z3="5.48445"
                        zFract="0.2742225"/>
                  <atom elementType="Ir"
                        id="a50"
                        x3="5.80154"
                        xFract="0.49943502"
                        y3="1.36712"
                        yFract="0.12482989"
                        z3="5.4850"
                        zFract="0.27425"/>
                  <atom elementType="Ir"
                        id="a51"
                        x3="9.6856"
                        xFract="0.83380064"
                        y3="1.36552"
                        yFract="0.1246838"
                        z3="5.48038"
                        zFract="0.274019"/>
                  <atom elementType="Ir"
                        id="a52"
                        x3="1.9336"
                        xFract="0.1664571"
                        y3="4.10631"
                        yFract="0.37494165"
                        z3="5.47858"
                        zFract="0.273929"/>
                  <atom elementType="Ir"
                        id="a53"
                        x3="5.81076"
                        xFract="0.50022873"
                        y3="4.10844"
                        yFract="0.37513614"
                        z3="5.48024"
                        zFract="0.274012"/>
                  <atom elementType="Ir"
                        id="a54"
                        x3="9.66918"
                        xFract="0.8323871"
                        y3="4.10739"
                        yFract="0.37504027"
                        z3="5.48521"
                        zFract="0.2742605"/>
                  <atom elementType="Ir"
                        id="a55"
                        x3="1.93194"
                        xFract="0.1663142"
                        y3="6.84618"
                        yFract="0.62511551"
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         </module>
      </module>
   </module>
</module>
