<?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">2022-09-20T04:38:52.000</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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                        xFract="0.5000"
                        y3="6.844915"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.83333333"
                        y3="6.844915"
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                        yFract="0.0000"
                        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"
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                        y3="8.213898"
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                        id="a25"
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                        y3="1.368983"
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                        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"
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                        xFract="0.16666667"
                        y3="4.106949"
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                        id="a29"
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                        zFract="0.1368983"/>
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                        y3="6.844915"
                        yFract="0.6250"
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                        xFract="0.66632794"
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                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
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                  <scalar units="unit:dalton">13891.655500000013</scalar>
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               <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 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">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">674.0000</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">
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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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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-0.024556 1.691589 -0.012314 0.024749 1.732519 0.015127 0.034299 1.735361 -0.007038 0.024412 1.688453 -0.009152 0.021861 1.692182 0.019863 0.000427 1.692412 0.000850 0.001410 1.693894 -0.011151 0.002818 -0.928412 -0.011391 -0.000238 -0.889004 0.017945 -0.001658 -0.921792 -0.011072 -0.011962 -0.927824 -0.003962 0.017103 -0.926983 -0.013610 0.017824 -0.921651 0.023379 -0.001356 -0.897750 0.000711 -0.000432 -1.095658 -0.019149 -0.000549 -0.907879 -0.012807 0.013520 -0.929117 -0.009032 -0.020310 -0.921377 -0.009926 -0.014319 -0.927290 0.015550 0.002177 -0.781666 -0.013684 -0.000479 -0.768613 -0.004959 0.021164 -0.748034 0.106807 0.059936 -0.767523 -0.089264 0.061477 -0.755254 0.006881 0.017716 -0.788187 0.099750 -0.058940 -0.762511 -0.097691 -0.062326 -0.792243 0.002430 -0.022255 -0.795218 0.015698 -0.009199 -0.781273 -0.011499 -0.007694 -0.782324 -0.001563 -0.034127 -0.744620 -0.000798 0.001196 -0.001655 0.001377 0.004928 -0.011940 -0.002026 0.005141 0.003230 0.000484 0.005694 -0.005343 -0.002937 0.009064 0.003526 -0.001786 0.006041 0.004076 -0.000602 0.000232 0.003877 0.000010 0.008923 -0.011145 -0.002365 -0.005014 -0.000930 -0.000920 -0.000813 0.007588 0.002843 -0.009103 -0.009328 0.003962 0.001374 0.004697 -0.005137 0.006207 0.003603 0.005147 -0.004361 0.002380 -0.005724 0.002836 -0.001356 -0.001303 -0.003239 0.003800 0.005754 -0.007068 -0.000605 -0.000899 0.000034 -0.003015 -0.005271 -0.006427 -0.000511 0.002212 0.007255 -0.000565 0.001443 -0.003687 -0.000448 -0.003773 -0.000401 -0.005800 0.007368 0.001358 -0.005840 -0.013554 -0.006347 0.000732 0.008372 0.001643 0.003036 -0.009598 -0.001211 0.006417 -0.004047 0.000166 -0.005051 0.000805 -0.000794 0.012033 0.000203 0.004483 -0.000987 -0.006118 -0.003752 -0.002320 -0.001894 0.009699 -0.000914 0.000350 0.001618 0.009625 -0.000882 0.004464 -0.001313 0.003760 0.001777 0.000446 0.003047 0.002038 0.005084 0.003719 -0.001098 -0.008404 -0.004201 -0.014060 -0.006452 0.004528 0.001231 0.006676 0.002968 -0.002510 0.002492 0.005712 0.004769 0.006810 0.003628 0.004191 0.002852 0.002694 -0.005988 -0.000142 0.003788 -0.003199 -0.000357 0.009712 -0.004201 -0.001440 0.010596 0.009054 -0.007480 0.003664 0.006514 -0.003421 0.003309 0.000683 -0.009861 -0.005058 0.000879 0.009636</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">-662.49206988</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-662.42748270</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-662.45977629</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4627</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7678750E-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="11.61292"
                        xFract="0.99971712"
                        y3="-0.00043"
                        yFract="-0.00003926"
                        z3="4.07145"
                        zFract="0.2035725"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.87214"
                        xFract="0.33333948"
                        y3="-0.0009"
                        yFract="-0.00008218"
                        z3="4.06944"
                        zFract="0.203472"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.74373"
                        xFract="0.6666316"
                        y3="-0.00064"
                        yFract="-0.00005844"
                        z3="4.07008"
                        zFract="0.203504"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="0.00286"
                        xFract="0.00024621"
                        y3="2.73853"
                        yFract="0.2500515"
                        z3="4.07196"
                        zFract="0.203598"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.87356"
                        xFract="0.33346172"
                        y3="2.74122"
                        yFract="0.25029712"
                        z3="4.07107"
                        zFract="0.2035535"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="7.74219"
                        xFract="0.66649903"
                        y3="2.73759"
                        yFract="0.24996567"
                        z3="4.07362"
                        zFract="0.203681"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="-0.00126"
                        xFract="-0.00010847"
                        y3="5.47543"
                        yFract="0.49995416"
                        z3="4.06884"
                        zFract="0.203442"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="3.87329"
                        xFract="0.33343848"
                        y3="5.4759"
                        yFract="0.49999708"
                        z3="4.12166"
                        zFract="0.206083"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.74515"
                        xFract="0.66675385"
                        y3="5.47598"
                        yFract="0.50000438"
                        z3="4.06815"
                        zFract="0.2034075"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="0.00179"
                        xFract="0.0001541"
                        y3="8.21377"
                        yFract="0.74998831"
                        z3="4.07144"
                        zFract="0.203572"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="3.87237"
                        xFract="0.33335928"
                        y3="8.20935"
                        yFract="0.74958473"
                        z3="4.07355"
                        zFract="0.2036775"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="7.74203"
                        xFract="0.66648526"
                        y3="8.21253"
                        yFract="0.74987509"
                        z3="4.07341"
                        zFract="0.2036705"/>
                  <atom elementType="Ir"
                        id="a49"
                        x3="1.92882"
                        xFract="0.16604561"
                        y3="1.36373"
                        yFract="0.12452036"
                        z3="5.48194"
                        zFract="0.274097"/>
                  <atom elementType="Ir"
                        id="a50"
                        x3="5.81409"
                        xFract="0.5005154"
                        y3="1.3664"
                        yFract="0.12476415"
                        z3="5.48234"
                        zFract="0.274117"/>
                  <atom elementType="Ir"
                        id="a51"
                        x3="9.67753"
                        xFract="0.83310592"
                        y3="1.3714"
                        yFract="0.12522069"
                        z3="5.48333"
                        zFract="0.2741665"/>
                  <atom elementType="Ir"
                        id="a52"
                        x3="1.94253"
                        xFract="0.16722586"
                        y3="4.10351"
                        yFract="0.37468599"
                        z3="5.48659"
                        zFract="0.2743295"/>
                  <atom elementType="Ir"
                        id="a53"
                        x3="5.80534"
                        xFract="0.49976214"
                        y3="4.10674"
                        yFract="0.37498092"
                        z3="5.48392"
                        zFract="0.274196"/>
                  <atom elementType="Ir"
                        id="a54"
                        x3="9.67866"
                        xFract="0.8332032"
                        y3="4.10585"
                        yFract="0.37489965"
                        z3="5.48126"
                        zFract="0.274063"/>
                  <atom elementType="Ir"
                        id="a55"
                        x3="1.93733"
                        xFract="0.16677821"
                        y3="6.84916"
                        yFract="0.62538761"
                        z3="5.48464"
                        zFract="0.274232"/>
                  <atom elementType="Ir"
                        id="a56"
                        x3="5.80542"
                        xFract="0.49976903"
                        y3="6.84426"
                        yFract="0.62494019"
                        z3="5.48344"
                        zFract="0.274172"/>
                  <atom elementType="Ir"
                        id="a57"
                        x3="9.6798"
                        xFract="0.83330134"
                        y3="6.84525"
                        yFract="0.62503059"
                        z3="5.4810"
                        zFract="0.27405"/>
                  <atom elementType="Ir"
                        id="a58"
                        x3="1.93061"
                        xFract="0.1661997"
                        y3="9.58629"
                        yFract="0.87531127"
                        z3="5.4837"
                        zFract="0.274185"/>
                  <atom elementType="Ir"
                        id="a59"
                        x3="5.81305"
                        xFract="0.50042587"
                        y3="9.58351"
                        yFract="0.87505743"
                        z3="5.48347"
                        zFract="0.2741735"/>
                  <atom elementType="Ir"
                        id="a60"
                        x3="9.67852"
                        xFract="0.83319115"
                        y3="9.58081"
                        yFract="0.8748109"
                        z3="5.48298"
                        zFract="0.274149"/>
                  <atom elementType="Ir"
                        id="a61"
                        x3="11.61046"
                        xFract="0.99950535"
                        y3="-0.00059"
                        yFract="-0.00005387"
                        z3="6.68261"
                        zFract="0.3341305"/>
                  <atom elementType="Ir"
                        id="a62"
                        x3="3.87367"
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                        y3="-0.0010"
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         </module>
      </module>
   </module>
</module>
