<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Apr 19 2024 10:32:06) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-10-13T17:18:01.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.798185349</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.798185348064651</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">37.224884033</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">120.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="5.89892856"
                        xFract="0.99998387"
                        y3="10.21748286"
                        yFract="0.99999556"
                        z3="15.04075609"
                        zFract="0.40405112"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="8.84849277"
                        xFract="0.99999439"
                        y3="5.10890277"
                        yFract="0.50001357"
                        z3="15.0407371"
                        zFract="0.40405061"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="-0.00001068"
                        xFract="0.49999669"
                        y3="10.21747908"
                        yFract="0.99999519"
                        z3="15.04014076"
                        zFract="0.40403459"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="2.94945809"
                        xFract="0.49998987"
                        y3="5.10870996"
                        yFract="0.4999947"
                        z3="15.04030604"
                        zFract="0.40403903"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="-1.47478355"
                        xFract="0.0000066"
                        y3="2.55453491"
                        yFract="0.25001496"
                        z3="15.04054763"
                        zFract="0.40404552"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="7.37368881"
                        xFract="0.99998153"
                        y3="7.66307537"
                        yFract="0.74999307"
                        z3="15.04074566"
                        zFract="0.40405084"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="4.42426812"
                        xFract="0.50000428"
                        y3="2.55455851"
                        yFract="0.25001727"
                        z3="15.04082048"
                        zFract="0.40405285"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="1.47469973"
                        xFract="0.49999465"
                        y3="7.66316405"
                        yFract="0.75000175"
                        z3="15.04087781"
                        zFract="0.40405439"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.47478839"
                        xFract="0.24999246"
                        y3="2.55420162"
                        yFract="0.24998234"
                        z3="15.0403883"
                        zFract="0.40404124"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="-1.47484136"
                        xFract="0.24999033"
                        y3="7.66306668"
                        yFract="0.74999222"
                        z3="15.04050258"
                        zFract="0.40404431"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="7.37393067"
                        xFract="0.75000093"
                        y3="2.55428877"
                        yFract="0.24999087"
                        z3="15.04077954"
                        zFract="0.40405175"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.42419262"
                        xFract="0.74997564"
                        y3="7.66286815"
                        yFract="0.74997279"
                        z3="15.04110339"
                        zFract="0.40406045"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="-2.94964774"
                        xFract="0.24998918"
                        y3="10.21748276"
                        yFract="0.99999555"
                        z3="15.04111717"
                        zFract="0.40406082"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="0.00011261"
                        xFract="0.2500152"
                        y3="5.10887968"
                        yFract="0.50001131"
                        z3="15.04100251"
                        zFract="0.40405774"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="8.84863571"
                        xFract="0.75000804"
                        y3="0.00017002"
                        yFract="0.00001664"
                        z3="15.04064181"
                        zFract="0.40404805"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="5.89909539"
                        xFract="0.75000632"
                        y3="5.10888856"
                        yFract="0.50001218"
                        z3="15.04057443"
                        zFract="0.40404624"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="2.94996618"
                        xFract="0.33334935"
                        y3="1.70252149"
                        yFract="0.16662753"
                        z3="17.44979237"
                        zFract="0.46876687"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="0.00035636"
                        xFract="0.33333828"
                        y3="6.81116933"
                        yFract="0.66661615"
                        z3="17.44915657"
                        zFract="0.46874979"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="8.84867771"
                        xFract="0.83332646"
                        y3="1.70271389"
                        yFract="0.16664636"
                        z3="17.44933674"
                        zFract="0.46875463"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="5.89950933"
                        xFract="0.83335155"
                        y3="6.81133608"
                        yFract="0.66663247"
                        z3="17.44955041"
                        zFract="0.46876037"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="1.47490177"
                        xFract="0.33336944"
                        y3="4.25781853"
                        yFract="0.41671708"
                        z3="17.44694839"
                        zFract="0.46869047"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="-1.47485599"
                        xFract="0.33333959"
                        y3="9.36633885"
                        yFract="0.91669322"
                        z3="17.4465821"
                        zFract="0.46868063"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="7.37380744"
                        xFract="0.83334233"
                        y3="4.25758843"
                        yFract="0.41669456"
                        z3="17.4469335"
                        zFract="0.46869007"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="4.42401718"
                        xFract="0.83331592"
                        y3="9.36623535"
                        yFract="0.91668309"
                        z3="17.44701465"
                        zFract="0.46869225"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="-1.47462787"
                        xFract="0.08336624"
                        y3="4.25772422"
                        yFract="0.41670785"
                        z3="17.44624596"
                        zFract="0.4686716"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="-4.42433254"
                        xFract="0.0833434"
                        y3="9.36629584"
                        yFract="0.91668901"
                        z3="17.44668037"
                        zFract="0.46868327"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="4.42441808"
                        xFract="0.58334652"
                        y3="4.25740216"
                        yFract="0.41667633"
                        z3="17.44707161"
                        zFract="0.46869378"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="1.47485481"
                        xFract="0.58335475"
                        y3="9.36636378"
                        yFract="0.91669566"
                        z3="17.44700684"
                        zFract="0.46869204"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="0.00018016"
                        xFract="0.0833398"
                        y3="1.70274148"
                        yFract="0.16664906"
                        z3="17.44644362"
                        zFract="0.46867691"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="-2.94992063"
                        xFract="0.08329268"
                        y3="6.81150304"
                        yFract="0.66664881"
                        z3="17.44630887"
                        zFract="0.46867329"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="5.8990453"
                        xFract="0.58331921"
                        y3="1.70271481"
                        yFract="0.16664645"
                        z3="17.44699902"
                        zFract="0.46869183"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="2.94918183"
                        xFract="0.5832977"
                        y3="6.81158866"
                        yFract="0.66665719"
                        z3="17.44689851"
                        zFract="0.46868913"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="-0.00064984"
                        xFract="0.16657431"
                        y3="3.40508099"
                        yFract="0.33325878"
                        z3="19.73428574"
                        zFract="0.53013693"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="-2.94826676"
                        xFract="0.16681139"
                        y3="8.515348"
                        yFract="0.83340587"
                        z3="19.73263705"
                        zFract="0.53009264"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="5.90154274"
                        xFract="0.66669758"
                        y3="3.40223081"
                        yFract="0.33297983"
                        z3="19.71438122"
                        zFract="0.52960222"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="2.94987155"
                        xFract="0.66677437"
                        y3="8.51624449"
                        yFract="0.83349361"
                        z3="19.73451951"
                        zFract="0.53014321"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="1.47427534"
                        xFract="0.1667024"
                        y3="0.85305316"
                        yFract="0.08348919"
                        z3="19.73436689"
                        zFract="0.53013911"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="-1.47148743"
                        xFract="0.16687182"
                        y3="5.95872606"
                        yFract="0.58318665"
                        z3="19.73375529"
                        zFract="0.53012268"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="7.37454919"
                        xFract="0.66688229"
                        y3="0.85468336"
                        yFract="0.08364874"
                        z3="19.73463193"
                        zFract="0.53014623"/>
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                        xFract="0.66603663"
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                        xFract="0.41629366"
                        y3="0.84377584"
                        yFract="0.08258121"
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                        zFract="0.5298086"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="1.47700438"
                        xFract="0.41675792"
                        y3="5.95822499"
                        yFract="0.58313761"
                        z3="19.73404564"
                        zFract="0.53013048"/>
                  <atom elementType="Au"
                        id="a43"
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                        xFract="0.91669892"
                        y3="0.85171446"
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                  <atom elementType="Au"
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                        xFract="0.41678958"
                        y3="3.41162992"
                        yFract="0.33389973"
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                        yFract="0.83327062"
                        z3="19.73381969"
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                        yFract="0.33324501"
                        z3="19.73504066"
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                        id="a48"
                        x3="5.89751526"
                        xFract="0.91649267"
                        y3="8.51378339"
                        yFract="0.83325274"
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                  <atom elementType="Au"
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                        x3="5.89885075"
                        xFract="0.99996687"
                        y3="10.21727024"
                        yFract="0.99997475"
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                  <atom elementType="Au"
                        id="a50"
                        x3="8.8453882"
                        xFract="0.99963008"
                        y3="5.10683535"
                        yFract="0.49981123"
                        z3="22.09446586"
                        zFract="0.59354022"/>
                  <atom elementType="Au"
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                        xFract="0.99958978"
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                        id="a54"
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                        x3="0.00352394"
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                        yFract="0.33324501"
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                        zFract="0.53015721"/>
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                        yFract="0.83325274"
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                        zFract="0.53015368"/>
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                        zFract="0.59341807"/>
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                  <bond atomRefs2="a60 a64" order="S"/>
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               <formula concise="Au64Rb">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</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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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                          units="nonsi2:ev.angstrom-1">-0.006882 0.004304 0.146010 0.001994 0.009546 0.146813 -0.007067 -0.008349 0.139545 0.013145 -0.007194 0.189625 0.005622 -0.010436 0.139736 0.011588 0.004428 0.157827 -0.003013 0.002206 0.168763 -0.019590 0.004595 0.142859 0.006452 0.002918 0.138152 0.007185 -0.002640 0.157311 -0.008716 0.005308 0.186108 0.000684 -0.007318 0.148734 0.001906 -0.014731 0.156380 -0.013492 0.015073 0.146875 0.011136 -0.000305 0.144914 -0.002185 0.002613 0.153672 -0.019889 -0.002160 -0.180881 -0.002671 0.006680 -0.157713 -0.002796 0.006391 -0.158532 -0.005253 0.027787 -0.187616 -0.023507 -0.005362 -0.163880 0.006134 -0.028704 -0.166676 0.033413 -0.020207 -0.204647 0.005278 0.002725 -0.124654 0.007149 0.003533 -0.127387 -0.001520 -0.001508 -0.139688 -0.019392 0.003174 -0.243783 -0.007295 -0.014328 -0.132177 -0.005298 -0.002923 -0.108772 0.033748 0.017243 -0.174591 0.025558 -0.020484 -0.203021 -0.014721 0.026269 -0.171276 0.003044 -0.006623 0.008363 0.002733 -0.005762 0.011969 0.004603 -0.008173 0.006661 0.004177 -0.004071 0.011607 -0.002593 0.004923 0.011063 -0.002624 0.006878 0.010793 -0.002799 0.005189 0.012250 -0.004395 0.006755 0.006328 0.002521 -0.000746 0.008515 0.000752 0.002480 0.009842 0.002356 0.001109 0.014665 0.007479 0.005242 0.005185 -0.005824 -0.002121 0.006928 -0.003057 -0.002135 0.009319 -0.001937 -0.001457 0.008360 -0.002612 -0.000794 0.008583 -0.001614 0.002866 0.002103 0.001522 0.002640 0.003829 0.000481 -0.000823 0.003215 -0.003085 0.002379 -0.000791 0.000319 -0.002148 0.001718 0.001500 0.000420 0.006902 -0.000486 -0.002974 -0.009361 0.000852 0.000287 0.002623 -0.001903 -0.002225 0.004341 0.001028 -0.000947 0.000792 0.001072 -0.002058 -0.000211 -0.001182 0.000098 0.003632 -0.000713 0.000402 0.006655 0.000165 0.001972 0.004196 0.000898 0.001595 0.000713 0.002286 0.004611 -0.002457 -0.010670 -0.004935 0.003637</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">11.798185349</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">11.798185348064651</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">37.224884033</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">120.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.89893"
                           xFract="0.99998385"
                           y3="10.21748"
                           yFract="0.99999528"
                           z3="15.04076"
                           zFract="0.40405123"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="8.84849"
                           xFract="0.99999402"
                           y3="5.1089"
                           yFract="0.5000133"
                           z3="15.04074"
                           zFract="0.40405069"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="-0.00001"
                           xFract="0.49999679"
                           y3="10.21748"
                           yFract="0.99999528"
                           z3="15.04014"
                           zFract="0.40403457"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="2.94946"
                           xFract="0.49999003"
                           y3="5.10871"
                           yFract="0.4999947"
                           z3="15.04031"
                           zFract="0.40403914"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="-1.47478"
                           xFract="0.00000666"
                           y3="2.55453"
                           yFract="0.25001448"
                           z3="15.04055"
                           zFract="0.40404558"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="7.37369"
                           xFract="0.99998186"
                           y3="7.66308"
                           yFract="0.74999352"
                           z3="15.04075"
                           zFract="0.40405096"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="4.42427"
                           xFract="0.50000451"
                           y3="2.55456"
                           yFract="0.25001742"
                           z3="15.04082"
                           zFract="0.40405284"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="1.4747"
                           xFract="0.49999447"
                           y3="7.66316"
                           yFract="0.75000135"
                           z3="15.04088"
                           zFract="0.40405445"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.47479"
                           xFract="0.24999252"
                           y3="2.5542"
                           yFract="0.24998218"
                           z3="15.04039"
                           zFract="0.40404129"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="-1.47484"
                           xFract="0.24999061"
                           y3="7.66307"
                           yFract="0.74999254"
                           z3="15.0405"
                           zFract="0.40404424"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="7.37393"
                           xFract="0.75000093"
                           y3="2.55429"
                           yFract="0.24999099"
                           z3="15.04078"
                           zFract="0.40405176"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.42419"
                           xFract="0.74997551"
                           y3="7.66287"
                           yFract="0.74997297"
                           z3="15.0411"
                           zFract="0.40406036"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="-2.94965"
                           xFract="0.24998885"
                           y3="10.21748"
                           yFract="0.99999528"
                           z3="15.04112"
                           zFract="0.4040609"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="0.00011"
                           xFract="0.25001499"
                           y3="5.10888"
                           yFract="0.50001134"
                           z3="15.0410"
                           zFract="0.40405767"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="8.84864"
                           xFract="0.7500084"
                           y3="0.00017"
                           yFract="0.00001664"
                           z3="15.04064"
                           zFract="0.404048"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="5.8991"
                           xFract="0.75000678"
                           y3="5.10889"
                           yFract="0.50001232"
                           z3="15.04057"
                           zFract="0.40404612"/>
                     <atom elementType="Au"
                           id="a17"
                           x3="2.94997"
                           xFract="0.3333496"
                           y3="1.70252"
                           yFract="0.16662738"
                           z3="17.44979"
                           zFract="0.46876681"/>
                     <atom elementType="Au"
                           id="a18"
                           x3="0.00036"
                           xFract="0.33333862"
                           y3="6.81117"
                           yFract="0.66661622"
                           z3="17.44916"
                           zFract="0.46874988"/>
                     <atom elementType="Au"
                           id="a19"
                           x3="8.84868"
                           xFract="0.83332646"
                           y3="1.70271"
                           yFract="0.16664598"
                           z3="17.44934"
                           zFract="0.46875472"/>
                     <atom elementType="Au"
                           id="a20"
                           x3="5.89951"
                           xFract="0.8333518"
                           y3="6.81134"
                           yFract="0.66663285"
                           z3="17.44955"
                           zFract="0.46876036"/>
                     <atom elementType="Au"
                           id="a21"
                           x3="1.4749"
                           xFract="0.33336936"
                           y3="4.25782"
                           yFract="0.41671722"
                           z3="17.44695"
                           zFract="0.46869051"/>
                     <atom elementType="Au"
                           id="a22"
                           x3="-1.47486"
                           xFract="0.33333931"
                           y3="9.36634"
                           yFract="0.91669333"
                           z3="17.44658"
                           zFract="0.46868057"/>
                     <atom elementType="Au"
                           id="a23"
                           x3="7.37381"
                           xFract="0.83334262"
                           y3="4.25759"
                           yFract="0.41669471"
                           z3="17.44693"
                           zFract="0.46868998"/>
                     <atom elementType="Au"
                           id="a24"
                           x3="4.42402"
                           xFract="0.83331639"
                           y3="9.36624"
                           yFract="0.91668355"
                           z3="17.44701"
                           zFract="0.46869212"/>
                     <atom elementType="Au"
                           id="a25"
                           x3="-1.47463"
                           xFract="0.08336585"
                           y3="4.25772"
                           yFract="0.41670744"
                           z3="17.44625"
                           zFract="0.46867171"/>
                     <atom elementType="Au"
                           id="a26"
                           x3="-4.42433"
                           xFract="0.08334382"
                           y3="9.3663"
                           yFract="0.91668942"
                           z3="17.44668"
                           zFract="0.46868326"/>
                     <atom elementType="Au"
                           id="a27"
                           x3="4.42442"
                           xFract="0.58334658"
                           y3="4.2574"
                           yFract="0.41667612"
                           z3="17.44707"
                           zFract="0.46869374"/>
                     <atom elementType="Au"
                           id="a28"
                           x3="1.47485"
                           xFract="0.58335416"
                           y3="9.36636"
                           yFract="0.91669529"
                           z3="17.44701"
                           zFract="0.46869212"/>
                     <atom elementType="Au"
                           id="a29"
                           x3="0.00018"
                           xFract="0.08333971"
                           y3="1.70274"
                           yFract="0.16664892"
                           z3="17.44644"
                           zFract="0.46867681"/>
                     <atom elementType="Au"
                           id="a30"
                           x3="-2.94992"
                           xFract="0.08329259"
                           y3="6.8115"
                           yFract="0.66664851"
                           z3="17.44631"
                           zFract="0.46867332"/>
                     <atom elementType="Au"
                           id="a31"
                           x3="5.89905"
                           xFract="0.58331937"
                           y3="1.70271"
                           yFract="0.16664598"
                           z3="17.4470"
                           zFract="0.46869186"/>
                     <atom elementType="Au"
                           id="a32"
                           x3="2.94918"
                           xFract="0.58329761"
                           y3="6.81159"
                           yFract="0.66665732"
                           z3="17.4469"
                           zFract="0.46868917"/>
                     <atom elementType="Au"
                           id="a33"
                           x3="-0.00065"
                           xFract="0.16657425"
                           y3="3.40508"
                           yFract="0.33325868"
                           z3="19.73429"
                           zFract="0.53013704"/>
                     <atom elementType="Au"
                           id="a34"
                           x3="-2.94827"
                           xFract="0.16681121"
                           y3="8.51535"
                           yFract="0.83340607"
                           z3="19.73264"
                           zFract="0.53009272"/>
                     <atom elementType="Au"
                           id="a35"
                           x3="5.90154"
                           xFract="0.66669731"
                           y3="3.40223"
                           yFract="0.33297975"
                           z3="19.71438"
                           zFract="0.52960219"/>
                     <atom elementType="Au"
                           id="a36"
                           x3="2.94987"
                           xFract="0.66677402"
                           y3="8.51624"
                           yFract="0.83349317"
                           z3="19.73452"
                           zFract="0.53014322"/>
                     <atom elementType="Au"
                           id="a37"
                           x3="1.47428"
                           xFract="0.16670264"
                           y3="0.85305"
                           yFract="0.08348888"
                           z3="19.73437"
                           zFract="0.53013919"/>
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                           id="a38"
                           x3="-1.47149"
                           xFract="0.1668718"
                           y3="5.95873"
                           yFract="0.58318704"
                           z3="19.73376"
                           zFract="0.53012281"/>
                     <atom elementType="Au"
                           id="a39"
                           x3="7.37455"
                           xFract="0.66688219"
                           y3="0.85468"
                           yFract="0.08364841"
                           z3="19.73463"
                           zFract="0.53014618"/>
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                           id="a40"
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                           xFract="0.66603708"
                           y3="5.96215"
                           yFract="0.58352175"
                           z3="19.7198"
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                           xFract="0.41629424"
                           y3="0.84378"
                           yFract="0.08258162"
                           z3="19.72206"
                           zFract="0.5298085"/>
                     <atom elementType="Au"
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                           xFract="0.4167573"
                           y3="5.95822"
                           yFract="0.58313712"
                           z3="19.73405"
                           zFract="0.5301306"/>
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                           xFract="0.91669902"
                           y3="0.85171"
                           yFract="0.08335773"
                           z3="19.73298"
                           zFract="0.53010185"/>
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                           x3="7.38591"
                           xFract="0.91796964"
                           y3="5.96599"
                           yFract="0.58389758"
                           z3="19.71769"
                           zFract="0.52969111"/>
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                           xFract="0.41678999"
                           y3="3.41163"
                           yFract="0.33389974"
                           z3="19.72398"
                           zFract="0.52986008"/>
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                           xFract="0.41681434"
                           y3="8.51397"
                           yFract="0.833271"
                           z3="19.73382"
                           zFract="0.53012442"/>
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                           xFract="0.91634711"
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                           yFract="0.33324498"
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                           yFract="0.83325241"
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                           xFract="0.99996679"
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                           yFract="0.49981168"
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                           zFract="0.59354033"/>
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                           xFract="0.50030457"
                           y3="0.00609"
                           yFract="0.00059603"
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                           xFract="0.50081918"
                           y3="5.10189"
                           yFract="0.49932722"
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                           xFract="0.99958934"
                           y3="2.55313"
                           yFract="0.24987746"
                           z3="22.08459"
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                           x3="-4.42169"
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                           y3="7.66761"
                           yFract="0.75043688"
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                           x3="4.41844"
                           xFract="0.49893733"
                           y3="2.54285"
                           yFract="0.24887135"
                           z3="22.04873"
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                           y3="7.65971"
                           yFract="0.7496637"
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                           x3="1.48324"
                           xFract="0.25107575"
                           y3="2.5617"
                           yFract="0.25071621"
                           z3="22.09318"
                           zFract="0.59350568"/>
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                           x3="-1.47251"
                           xFract="0.25013525"
                           y3="7.66199"
                           yFract="0.74988684"
                           z3="22.09625"
                           zFract="0.59358815"/>
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                           x3="7.35754"
                           xFract="0.74912654"
                           y3="2.56481"
                           yFract="0.25102059"
                           z3="22.11354"
                           zFract="0.59405262"/>
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                           x3="4.4224"
                           xFract="0.74937016"
                           y3="7.6536"
                           yFract="0.74906571"
                           z3="22.09743"
                           zFract="0.59361985"/>
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                           x3="-2.95155"
                           xFract="0.24969666"
                           y3="10.2148"
                           yFract="0.99973299"
                           z3="22.08786"
                           zFract="0.59336276"/>
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                           id="a62"
                           x3="0.00352"
                           xFract="0.25027662"
                           y3="5.10832"
                           yFract="0.49995653"
                           z3="22.08692"
                           zFract="0.59333751"/>
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                           x3="8.84988"
                           xFract="0.75031756"
                           y3="0.00434"
                           yFract="0.00042476"
                           z3="22.08415"
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                           x3="5.91103"
                           xFract="0.75184496"
                           y3="5.12579"
                           yFract="0.50166634"
                           z3="22.01941"
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                           x3="5.03031"
                           xFract="0.62400476"
                           y3="4.03882"
                           yFract="0.39528347"
                           z3="25.0532"
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a20 a40" order="S"/>
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                     <bond atomRefs2="a32 a36" order="S"/>
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                     <bond atomRefs2="a32 a40" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a52" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a62" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a56" order="S"/>
                     <bond atomRefs2="a43 a53" order="S"/>
                     <bond atomRefs2="a43 a63" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a64" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a52" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a55" order="S"/>
                     <bond atomRefs2="a46 a58" order="S"/>
                     <bond atomRefs2="a46 a56" order="S"/>
                     <bond atomRefs2="a47 a59" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a60" order="S"/>
                     <bond atomRefs2="a49 a60" order="S"/>
                     <bond atomRefs2="a50 a64" order="S"/>
                     <bond atomRefs2="a50 a59" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a59" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a63" order="S"/>
                     <bond atomRefs2="a52 a60" order="S"/>
                     <bond atomRefs2="a52 a64" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a57" order="S"/>
                     <bond atomRefs2="a52 a62" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a63" order="S"/>
                     <bond atomRefs2="a54 a58" order="S"/>
                     <bond atomRefs2="a54 a61" order="S"/>
                     <bond atomRefs2="a55 a59" order="S"/>
                     <bond atomRefs2="a55 a64" order="S"/>
                     <bond atomRefs2="a55 a57" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a62" order="S"/>
                     <bond atomRefs2="a56 a60" order="S"/>
                     <bond atomRefs2="a57 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a64" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a65 a52" order="S"/>
                     <bond atomRefs2="a65 a55" order="S"/>
                     <bond atomRefs2="a65 a64" order="S"/>
                  </bondArray>
                  <formula concise="Au64Rb">
                     <atomArray count="64 1" elementType="Au Rb"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">12691.326999999985</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
            </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">-224.34792741</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-224.28333852</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-224.31563296</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5460</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.798185349</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.798185348064651</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">37.224884033</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="5.89893"
                        xFract="0.99998385"
                        y3="10.21748"
                        yFract="0.99999528"
                        z3="15.04076"
                        zFract="0.40405123"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="8.84849"
                        xFract="0.99999402"
                        y3="5.1089"
                        yFract="0.5000133"
                        z3="15.04074"
                        zFract="0.40405069"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="-0.00001"
                        xFract="0.49999679"
                        y3="10.21748"
                        yFract="0.99999528"
                        z3="15.04014"
                        zFract="0.40403457"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="2.94946"
                        xFract="0.49999003"
                        y3="5.10871"
                        yFract="0.4999947"
                        z3="15.04031"
                        zFract="0.40403914"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="-1.47478"
                        xFract="0.00000666"
                        y3="2.55453"
                        yFract="0.25001448"
                        z3="15.04055"
                        zFract="0.40404558"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="7.37369"
                        xFract="0.99998186"
                        y3="7.66308"
                        yFract="0.74999352"
                        z3="15.04075"
                        zFract="0.40405096"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="4.42427"
                        xFract="0.50000451"
                        y3="2.55456"
                        yFract="0.25001742"
                        z3="15.04082"
                        zFract="0.40405284"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="1.4747"
                        xFract="0.49999447"
                        y3="7.66316"
                        yFract="0.75000135"
                        z3="15.04088"
                        zFract="0.40405445"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.47479"
                        xFract="0.24999252"
                        y3="2.5542"
                        yFract="0.24998218"
                        z3="15.04039"
                        zFract="0.40404129"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="-1.47484"
                        xFract="0.24999061"
                        y3="7.66307"
                        yFract="0.74999254"
                        z3="15.0405"
                        zFract="0.40404424"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="7.37393"
                        xFract="0.75000093"
                        y3="2.55429"
                        yFract="0.24999099"
                        z3="15.04078"
                        zFract="0.40405176"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.42419"
                        xFract="0.74997551"
                        y3="7.66287"
                        yFract="0.74997297"
                        z3="15.0411"
                        zFract="0.40406036"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="-2.94965"
                        xFract="0.24998885"
                        y3="10.21748"
                        yFract="0.99999528"
                        z3="15.04112"
                        zFract="0.4040609"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="0.00011"
                        xFract="0.25001499"
                        y3="5.10888"
                        yFract="0.50001134"
                        z3="15.0410"
                        zFract="0.40405767"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="8.84864"
                        xFract="0.7500084"
                        y3="0.00017"
                        yFract="0.00001664"
                        z3="15.04064"
                        zFract="0.404048"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="5.8991"
                        xFract="0.75000678"
                        y3="5.10889"
                        yFract="0.50001232"
                        z3="15.04057"
                        zFract="0.40404612"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="2.94997"
                        xFract="0.3333496"
                        y3="1.70252"
                        yFract="0.16662738"
                        z3="17.44979"
                        zFract="0.46876681"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="0.00036"
                        xFract="0.33333862"
                        y3="6.81117"
                        yFract="0.66661622"
                        z3="17.44916"
                        zFract="0.46874988"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="8.84868"
                        xFract="0.83332646"
                        y3="1.70271"
                        yFract="0.16664598"
                        z3="17.44934"
                        zFract="0.46875472"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="5.89951"
                        xFract="0.8333518"
                        y3="6.81134"
                        yFract="0.66663285"
                        z3="17.44955"
                        zFract="0.46876036"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="1.4749"
                        xFract="0.33336936"
                        y3="4.25782"
                        yFract="0.41671722"
                        z3="17.44695"
                        zFract="0.46869051"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="-1.47486"
                        xFract="0.33333931"
                        y3="9.36634"
                        yFract="0.91669333"
                        z3="17.44658"
                        zFract="0.46868057"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="7.37381"
                        xFract="0.83334262"
                        y3="4.25759"
                        yFract="0.41669471"
                        z3="17.44693"
                        zFract="0.46868998"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="4.42402"
                        xFract="0.83331639"
                        y3="9.36624"
                        yFract="0.91668355"
                        z3="17.44701"
                        zFract="0.46869212"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="-1.47463"
                        xFract="0.08336585"
                        y3="4.25772"
                        yFract="0.41670744"
                        z3="17.44625"
                        zFract="0.46867171"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="-4.42433"
                        xFract="0.08334382"
                        y3="9.3663"
                        yFract="0.91668942"
                        z3="17.44668"
                        zFract="0.46868326"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="4.42442"
                        xFract="0.58334658"
                        y3="4.2574"
                        yFract="0.41667612"
                        z3="17.44707"
                        zFract="0.46869374"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="1.47485"
                        xFract="0.58335416"
                        y3="9.36636"
                        yFract="0.91669529"
                        z3="17.44701"
                        zFract="0.46869212"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="0.00018"
                        xFract="0.08333971"
                        y3="1.70274"
                        yFract="0.16664892"
                        z3="17.44644"
                        zFract="0.46867681"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="-2.94992"
                        xFract="0.08329259"
                        y3="6.8115"
                        yFract="0.66664851"
                        z3="17.44631"
                        zFract="0.46867332"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="5.89905"
                        xFract="0.58331937"
                        y3="1.70271"
                        yFract="0.16664598"
                        z3="17.4470"
                        zFract="0.46869186"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="2.94918"
                        xFract="0.58329761"
                        y3="6.81159"
                        yFract="0.66665732"
                        z3="17.4469"
                        zFract="0.46868917"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="-0.00065"
                        xFract="0.16657425"
                        y3="3.40508"
                        yFract="0.33325868"
                        z3="19.73429"
                        zFract="0.53013704"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="-2.94827"
                        xFract="0.16681121"
                        y3="8.51535"
                        yFract="0.83340607"
                        z3="19.73264"
                        zFract="0.53009272"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="5.90154"
                        xFract="0.66669731"
                        y3="3.40223"
                        yFract="0.33297975"
                        z3="19.71438"
                        zFract="0.52960219"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="2.94987"
                        xFract="0.66677402"
                        y3="8.51624"
                        yFract="0.83349317"
                        z3="19.73452"
                        zFract="0.53014322"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="1.47428"
                        xFract="0.16670264"
                        y3="0.85305"
                        yFract="0.08348888"
                        z3="19.73437"
                        zFract="0.53013919"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="-1.47149"
                        xFract="0.1668718"
                        y3="5.95873"
                        yFract="0.58318704"
                        z3="19.73376"
                        zFract="0.53012281"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="7.37455"
                        xFract="0.66688219"
                        y3="0.85468"
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         </module>
      </module>
   </module>
</module>
