<?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 Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-19T15:52:57.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
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                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
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                        id="a4"
                        x3="6.48497884"
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                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
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                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
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                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
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                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06847272"
                        xFract="0.06962924"
                        y3="0.60604179"
                        yFract="0.06756138"
                        z3="5.38722596"
                        zFract="0.24991025"/>
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                        id="a10"
                        x3="2.35816829"
                        xFract="0.06948999"
                        y3="2.85355785"
                        yFract="0.31811388"
                        z3="5.46604344"
                        zFract="0.24615143"/>
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                        id="a11"
                        x3="3.65097447"
                        xFract="0.3192202"
                        y3="0.60685871"
                        yFract="0.06765245"
                        z3="5.5439447"
                        zFract="0.24984627"/>
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                        id="a12"
                        x3="4.94050776"
                        xFract="0.31920981"
                        y3="2.85177179"
                        yFract="0.31791477"
                        z3="5.70252563"
                        zFract="0.24985308"/>
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                        id="a13"
                        x3="2.23147419"
                        xFract="0.14511028"
                        y3="1.27125362"
                        yFract="0.14171902"
                        z3="7.58804597"
                        zFract="0.34921118"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52243077"
                        xFract="0.14518209"
                        y3="3.51716401"
                        yFract="0.39209252"
                        z3="7.74721402"
                        zFract="0.3492399"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80893292"
                        xFract="0.39431706"
                        y3="1.27021029"
                        yFract="0.14160271"
                        z3="7.9050183"
                        zFract="0.35672075"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10613341"
                        xFract="0.39474741"
                        y3="3.52053305"
                        yFract="0.3924681"
                        z3="7.90510981"
                        zFract="0.34922369"/>
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                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.64505072"
                        xFract="0.06962924"
                        y3="5.09116179"
                        yFract="0.56756138"
                        z3="5.70377996"
                        zFract="0.24991025"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93474629"
                        xFract="0.06948999"
                        y3="7.33867785"
                        yFract="0.81811388"
                        z3="5.78259744"
                        zFract="0.24615143"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22755247"
                        xFract="0.3192202"
                        y3="5.09197871"
                        yFract="0.56765245"
                        z3="5.8604987"
                        zFract="0.24984627"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51708576"
                        xFract="0.31920981"
                        y3="7.33689179"
                        yFract="0.81791477"
                        z3="6.01907963"
                        zFract="0.24985308"/>
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                        id="a29"
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                        xFract="0.14511028"
                        y3="5.75637362"
                        yFract="0.64171902"
                        z3="7.90459997"
                        zFract="0.34921118"/>
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                        xFract="0.14518209"
                        y3="8.00228401"
                        yFract="0.89209252"
                        z3="8.06376802"
                        zFract="0.3492399"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38551092"
                        xFract="0.39431706"
                        y3="5.75533029"
                        yFract="0.64160271"
                        z3="8.2215723"
                        zFract="0.35672075"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68271141"
                        xFract="0.39474741"
                        y3="8.00565305"
                        yFract="0.8924681"
                        z3="8.22166381"
                        zFract="0.34922369"/>
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                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
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                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
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                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
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                        id="a38"
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                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
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                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
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                        id="a40"
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                        y3="4.42621692"
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                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
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                        z3="6.33563363"
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                        id="a61"
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                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a72" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a71" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a73" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a74" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a62 a70" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a73" order="S"/>
                  <bond atomRefs2="a63 a74" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a75" order="S"/>
                  <bond atomRefs2="a64 a76" order="S"/>
                  <bond atomRefs2="a64 a75" order="S"/>
               </bondArray>
               <formula concise="H12BrCu64">
                  <atomArray count="12 1 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">723.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE H 15Jun2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="3">Cu H Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 1.000 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 12 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="7280">-16.0470 -10.5688 -9.6475 -9.1873 -9.1864 -9.1805 -8.7289 -8.7282 -8.6088 -8.0610 -8.0353 -8.0257 -8.0254 -7.9693 -7.9689 -7.9414 -7.5264 -7.5256 -7.4666 -7.3792 -7.3783 -6.8184 -6.8116 -6.8115 -6.7470 -6.7290 -6.7290 -6.6388 -6.2545 -6.1523 -6.1512 -6.1155 -6.1042 -6.1033 -6.0711 -5.9497 -5.9490 -5.9486 -5.9318 -5.9102 -5.9098 -5.8754 -5.8259 -5.8255 -5.7347 -5.7343 -5.7267 -5.7264 -5.7231 -5.7075 -5.7029 -5.6997 -5.6989 -5.6873 -5.6866 -5.6844 -5.6779 -5.6773 -5.6473 -5.6162 -5.5797 -5.5783 -5.5514 -5.5511 -5.5392 -5.5391 -5.5321 -5.5305 -5.4848 -5.4842 -5.4607 -5.4325 -5.4236 -5.4231 -5.3183 -5.3140 -5.3137 -5.2991 -5.2991 -5.2794 -5.2622 -5.2609 -5.2573 -5.2567 -5.2412 -5.2364 -5.2359 -5.1958 -5.1956 -5.1824 -5.1819 -5.1816 -5.1614 -5.0953 -5.0949 -5.0789 -5.0787 -5.0780 -5.0566 -5.0558 -5.0556 -5.0147 -5.0108 -5.0002 -5.0000 -4.9903 -4.9898 -4.9731 -4.9658 -4.9652 -4.9484 -4.9425 -4.9420 -4.9378 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               </module>
            </module>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.61043"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06847"
                           xFract="0.06962908"
                           y3="0.60604"
                           yFract="0.06756118"
                           z3="5.38723"
                           zFract="0.24991045"/>
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                           id="a10"
                           x3="2.35817"
                           xFract="0.06949004"
                           y3="2.85356"
                           yFract="0.31811412"
                           z3="5.46604"
                           zFract="0.24615126"/>
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                           id="a11"
                           x3="3.65097"
                           xFract="0.3192197"
                           y3="0.60686"
                           yFract="0.06765259"
                           z3="5.54394"
                           zFract="0.24984606"/>
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                           id="a12"
                           x3="4.94051"
                           xFract="0.31921013"
                           y3="2.85177"
                           yFract="0.31791457"
                           z3="5.70253"
                           zFract="0.24985328"/>
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                           id="a13"
                           x3="2.23147"
                           xFract="0.14511008"
                           y3="1.27125"
                           yFract="0.14171862"
                           z3="7.58805"
                           zFract="0.34921139"/>
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                           id="a14"
                           x3="3.52243"
                           xFract="0.14518224"
                           y3="3.51716"
                           yFract="0.39209207"
                           z3="7.74721"
                           zFract="0.34923972"/>
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                           id="a15"
                           x3="4.80893"
                           xFract="0.39431679"
                           y3="1.27021"
                           yFract="0.14160268"
                           z3="7.90502"
                           zFract="0.35672084"/>
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                           id="a16"
                           x3="6.10613"
                           xFract="0.39474725"
                           y3="3.52053"
                           yFract="0.39246776"
                           z3="7.90511"
                           zFract="0.34922371"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64505"
                           xFract="0.06962927"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a71" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06845"
                           xFract="0.06962659"
                           y3="0.60605"
                           yFract="0.06756229"
                           z3="5.38723"
                           zFract="0.24991049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35845"
                           xFract="0.06950877"
                           y3="2.85371"
                           yFract="0.31813084"
                           z3="5.46646"
                           zFract="0.24617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6508"
                           xFract="0.31921492"
                           y3="0.60665"
                           yFract="0.06762918"
                           z3="5.54378"
                           zFract="0.24983936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94049"
                           xFract="0.31920986"
                           y3="2.85174"
                           yFract="0.31791123"
                           z3="5.70245"
                           zFract="0.24984962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2318"
                           xFract="0.14512476"
                           y3="1.27156"
                           yFract="0.14175317"
                           z3="7.58867"
                           zFract="0.34923915"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52323"
                           xFract="0.14522903"
                           y3="3.51771"
                           yFract="0.39215339"
                           z3="7.75128"
                           zFract="0.34942839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8090"
                           xFract="0.39438353"
                           y3="1.26913"
                           yFract="0.14148228"
                           z3="7.90449"
                           zFract="0.35669745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10473"
                           xFract="0.39458526"
                           y3="3.52101"
                           yFract="0.39252127"
                           z3="7.90928"
                           zFract="0.34942357"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64494"
                           xFract="0.06961642"
                           y3="5.0912"
                           yFract="0.56756564"
                           z3="5.70365"
                           zFract="0.24990438"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93472"
                           xFract="0.06951065"
                           y3="7.33826"
                           yFract="0.8180673"
                           z3="5.78304"
                           zFract="0.24617307"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22754"
                           xFract="0.31921726"
                           y3="5.09201"
                           yFract="0.56765594"
                           z3="5.86043"
                           zFract="0.24984301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51721"
                           xFract="0.31920915"
                           y3="7.33712"
                           yFract="0.81794021"
                           z3="6.01896"
                           zFract="0.2498467"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80782"
                           xFract="0.14516356"
                           y3="5.75501"
                           yFract="0.641567"
                           z3="7.90887"
                           zFract="0.34941546"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09895"
                           xFract="0.14520162"
                           y3="8.00183"
                           yFract="0.89204191"
                           z3="8.06437"
                           zFract="0.34926921"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38656"
                           xFract="0.39438739"
                           y3="5.75589"
                           yFract="0.64166511"
                           z3="8.22107"
                           zFract="0.3566931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68266"
                           xFract="0.39474539"
                           y3="8.0056"
                           yFract="0.89246219"
                           z3="8.22187"
                           zFract="0.34923365"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24105"
                           xFract="0.56964521"
                           y3="0.60584"
                           yFract="0.06753888"
                           z3="5.70359"
                           zFract="0.24990149"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53034"
                           xFract="0.56944655"
                           y3="2.85372"
                           yFract="0.31813196"
                           z3="5.78304"
                           zFract="0.24617305"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82341"
                           xFract="0.8192123"
                           y3="0.60684"
                           yFract="0.06765036"
                           z3="5.86054"
                           zFract="0.24984852"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11304"
                           xFract="0.81920699"
                           y3="2.85183"
                           yFract="0.31792126"
                           z3="6.01915"
                           zFract="0.24985629"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40359"
                           xFract="0.64505231"
                           y3="1.27158"
                           yFract="0.1417554"
                           z3="7.90517"
                           zFract="0.3492387"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69448"
                           xFract="0.64511993"
                           y3="3.51745"
                           yFract="0.3921244"
                           z3="8.06437"
                           zFract="0.34926919"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98149"
                           xFract="0.89432211"
                           y3="1.27017"
                           yFract="0.14159822"
                           z3="8.22142"
                           zFract="0.35671355"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27897"
                           xFract="0.89476908"
                           y3="3.52068"
                           yFract="0.39248448"
                           z3="8.22227"
                           zFract="0.34925114"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81777"
                           xFract="0.56964672"
                           y3="5.09118"
                           yFract="0.56756341"
                           z3="6.02015"
                           zFract="0.24990099"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10725"
                           xFract="0.56948919"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="6.0994"
                           zFract="0.24616327"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39977"
                           xFract="0.81918956"
                           y3="5.09199"
                           yFract="0.56765371"
                           z3="6.17688"
                           zFract="0.249839"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68946"
                           xFract="0.81918227"
                           y3="7.33712"
                           yFract="0.81794021"
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                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06825"
                           xFract="0.06960448"
                           y3="0.6061"
                           yFract="0.06756787"
                           z3="5.3873"
                           zFract="0.24991429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36101"
                           xFract="0.06968071"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.47019"
                           zFract="0.24633621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6492"
                           xFract="0.31916299"
                           y3="0.6048"
                           yFract="0.06742295"
                           z3="5.54225"
                           zFract="0.24977492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94031"
                           xFract="0.31920634"
                           y3="2.85149"
                           yFract="0.31788336"
                           z3="5.7018"
                           zFract="0.24981991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23474"
                           xFract="0.14525624"
                           y3="1.27431"
                           yFract="0.14205974"
                           z3="7.59425"
                           zFract="0.34948917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5304"
                           xFract="0.14564723"
                           y3="3.52266"
                           yFract="0.39270521"
                           z3="7.78785"
                           zFract="0.3511237"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80956"
                           xFract="0.39497798"
                           y3="1.2594"
                           yFract="0.14039758"
                           z3="7.8997"
                           zFract="0.35648624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09207"
                           xFract="0.39312104"
                           y3="3.52534"
                           yFract="0.39300398"
                           z3="7.9468"
                           zFract="0.35122192"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64397"
                           xFract="0.06950599"
                           y3="5.0915"
                           yFract="0.56759908"
                           z3="5.70248"
                           zFract="0.24985151"/>
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                           id="a26"
                           x3="4.93452"
                           xFract="0.06970123"
                           y3="7.33448"
                           yFract="0.8176459"
                           z3="5.78705"
                           zFract="0.24636903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22743"
                           xFract="0.31918941"
                           y3="5.09232"
                           yFract="0.5676905"
                           z3="5.85977"
                           zFract="0.2498117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51829"
                           xFract="0.31919693"
                           y3="7.33922"
                           yFract="0.81817432"
                           z3="6.01791"
                           zFract="0.24979057"/>
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                           id="a29"
                           x3="4.80572"
                           xFract="0.14564082"
                           y3="5.74276"
                           yFract="0.64020138"
                           z3="7.94732"
                           zFract="0.35125488"/>
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                           id="a30"
                           x3="6.09839"
                           xFract="0.14537517"
                           y3="7.99773"
                           yFract="0.89158484"
                           z3="8.06977"
                           zFract="0.34953228"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3960"
                           xFract="0.39502225"
                           y3="5.76089"
                           yFract="0.6422225"
                           z3="8.21658"
                           zFract="0.35644581"/>
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                           id="a32"
                           x3="8.68221"
                           xFract="0.39472632"
                           y3="8.00516"
                           yFract="0.89241313"
                           z3="8.2237"
                           zFract="0.34932197"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24153"
                           xFract="0.56979212"
                           y3="0.60403"
                           yFract="0.06733711"
                           z3="5.70185"
                           zFract="0.24982109"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52712"
                           xFract="0.56905254"
                           y3="2.85521"
                           yFract="0.31829806"
                           z3="5.78699"
                           zFract="0.2463661"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82253"
                           xFract="0.81913612"
                           y3="0.60668"
                           yFract="0.06763253"
                           z3="5.86094"
                           zFract="0.24987018"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11303"
                           xFract="0.81917714"
                           y3="2.85235"
                           yFract="0.31797923"
                           z3="6.0198"
                           zFract="0.2498861"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39989"
                           xFract="0.64453139"
                           y3="1.27452"
                           yFract="0.14208315"
                           z3="7.91034"
                           zFract="0.34948823"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69012"
                           xFract="0.64455798"
                           y3="3.51998"
                           yFract="0.39240645"
                           z3="8.06978"
                           zFract="0.34953262"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98171"
                           xFract="0.89436559"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06798"
                           xFract="0.06957505"
                           y3="0.60616"
                           yFract="0.06757456"
                           z3="5.38738"
                           zFract="0.24991874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36443"
                           xFract="0.06991079"
                           y3="2.85688"
                           yFract="0.31848423"
                           z3="5.47516"
                           zFract="0.24655766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64708"
                           xFract="0.31909523"
                           y3="0.60233"
                           yFract="0.06714759"
                           z3="5.54023"
                           zFract="0.24968992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94007"
                           xFract="0.31920147"
                           y3="2.85116"
                           yFract="0.31784657"
                           z3="5.70093"
                           zFract="0.24978013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23867"
                           xFract="0.14543289"
                           y3="1.27797"
                           yFract="0.14246776"
                           z3="7.6017"
                           zFract="0.34982298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53996"
                           xFract="0.14620484"
                           y3="3.52926"
                           yFract="0.39344098"
                           z3="7.83661"
                           zFract="0.3533841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81032"
                           xFract="0.39577224"
                           y3="1.24642"
                           yFract="0.13895057"
                           z3="7.89331"
                           zFract="0.35620444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07519"
                           xFract="0.39116949"
                           y3="3.5311"
                           yFract="0.3936461"
                           z3="7.99682"
                           zFract="0.35361943"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64268"
                           xFract="0.06935853"
                           y3="5.09191"
                           yFract="0.56764479"
                           z3="5.70091"
                           zFract="0.24978052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93426"
                           xFract="0.06995597"
                           y3="7.32944"
                           yFract="0.81708405"
                           z3="5.7924"
                           zFract="0.24663045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22727"
                           xFract="0.31915117"
                           y3="5.09273"
                           yFract="0.5677362"
                           z3="5.8589"
                           zFract="0.24977045"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51973"
                           xFract="0.31918064"
                           y3="7.34202"
                           yFract="0.81848646"
                           z3="6.0165"
                           zFract="0.24971526"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80293"
                           xFract="0.1462785"
                           y3="5.72642"
                           yFract="0.6383798"
                           z3="7.99859"
                           zFract="0.35370758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09764"
                           xFract="0.14560642"
                           y3="7.99226"
                           yFract="0.89097505"
                           z3="8.07696"
                           zFract="0.34988259"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40859"
                           xFract="0.3958683"
                           y3="5.76757"
                           yFract="0.64296719"
                           z3="8.21058"
                           zFract="0.35611543"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68162"
                           xFract="0.39470205"
                           y3="8.00457"
                           yFract="0.89234736"
                           z3="8.22614"
                           zFract="0.3494397"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24216"
                           xFract="0.5699874"
                           y3="0.60161"
                           yFract="0.06706732"
                           z3="5.69953"
                           zFract="0.24971392"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52282"
                           xFract="0.56852638"
                           y3="2.8572"
                           yFract="0.31851991"
                           z3="5.79227"
                           zFract="0.24662413"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82137"
                           xFract="0.81903621"
                           y3="0.60646"
                           yFract="0.067608"
                           z3="5.86147"
                           zFract="0.24989889"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11303"
                           xFract="0.81913827"
                           y3="2.85305"
                           yFract="0.31805726"
                           z3="6.02066"
                           zFract="0.24992548"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39495"
                           xFract="0.64383674"
                           y3="1.27843"
                           yFract="0.14251904"
                           z3="7.91723"
                           zFract="0.34982082"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68432"
                           xFract="0.64380963"
                           y3="3.52336"
                           yFract="0.39278325"
                           z3="8.07699"
                           zFract="0.34988366"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98202"
                           xFract="0.89442554"
                           y3="1.26923"
                           yFract="0.14149343"
                           z3="8.21827"
                           zFract="0.35656507"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2854"
                           xFract="0.89522126"
                           y3="3.52373"
                           yFract="0.3928245"
                           z3="8.23489"
                           zFract="0.34982252"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82181"
                           xFract="0.57001448"
                           y3="5.09159"
                           yFract="0.56760912"
                           z3="6.01633"
                           zFract="0.24970854"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1068"
                           xFract="0.56947734"
                           y3="7.33808"
                           yFract="0.81804723"
                           z3="6.10463"
                           zFract="0.24641211"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39334"
                           xFract="0.81855524"
                           y3="5.09222"
                           yFract="0.56767935"
                           z3="6.17326"
                           zFract="0.24968649"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68634"
                           xFract="0.81861302"
                           y3="7.34194"
                           yFract="0.81847754"
                           z3="6.33274"
                           zFract="0.24971766"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98039"
                           xFract="0.64497493"
                           y3="5.75848"
                           yFract="0.64195384"
                           z3="8.22612"
                           zFract="0.34944236"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27088"
                           xFract="0.64505274"
                           y3="8.00347"
                           yFract="0.89222473"
                           z3="8.38571"
                           zFract="0.34949386"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53888"
                           xFract="0.89184147"
                           y3="5.76656"
                           yFract="0.64285459"
                           z3="8.52604"
                           zFract="0.35618741"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85399"
                           xFract="0.89526153"
                           y3="7.99422"
                           yFract="0.89119355"
                           z3="8.55026"
                           zFract="0.34981417"/>
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                           id="a65"
                           x3="3.4225"
                           xFract="0.22074226"
                           y3="1.98253"
                           yFract="0.22101192"
                           z3="8.57305"
                           zFract="0.39102909"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.10401"
                           xFract="0.47990308"
                           y3="1.98336"
                           yFract="0.22110445"
                           z3="8.73356"
                           zFract="0.39085815"/>
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                           id="a67"
                           x3="7.38184"
                           xFract="0.48052302"
                           y3="4.19655"
                           yFract="0.46783029"
                           z3="8.88946"
                           zFract="0.39082531"/>
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                           id="a68"
                           x3="6.03088"
                           xFract="0.22060114"
                           y3="6.52555"
                           yFract="0.7274666"
                           z3="8.88804"
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                           xFract="0.4762622"
                           y3="6.49194"
                           yFract="0.72371977"
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                           y3="8.69412"
                           yFract="0.96921821"
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                           xFract="0.22094172"
                           y3="4.22056"
                           yFract="0.47050692"
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                  <formula concise="H12BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.27381"
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                           yFract="0.41843362"
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                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06951563"
                           y3="0.60629"
                           yFract="0.06758905"
                           z3="5.38755"
                           zFract="0.24992809"/>
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                           xFract="0.07036999"
                           y3="2.8605"
                           yFract="0.31888779"
                           z3="5.48511"
                           zFract="0.24700104"/>
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                           x3="3.64282"
                           xFract="0.3189572"
                           y3="0.5974"
                           yFract="0.066598"
                           z3="5.53617"
                           zFract="0.24951902"/>
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                           xFract="0.31919324"
                           y3="2.85049"
                           yFract="0.31777188"
                           z3="5.69918"
                           zFract="0.2497001"/>
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                           yFract="0.14328379"
                           z3="7.6166"
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                           y3="3.54245"
                           yFract="0.3949114"
                           z3="7.93413"
                           zFract="0.35790493"/>
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                           yFract="0.13605656"
                           z3="7.88054"
                           zFract="0.35564134"/>
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                           y3="3.54263"
                           yFract="0.39493146"
                           z3="8.09686"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.5677362"
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                           yFract="0.56782873"
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                           yFract="0.81910852"
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                           yFract="0.63473776"
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                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06784"
                           xFract="0.06955985"
                           y3="0.60619"
                           yFract="0.0675779"
                           z3="5.38742"
                           zFract="0.24992098"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36613"
                           xFract="0.07002514"
                           y3="2.85778"
                           yFract="0.31858456"
                           z3="5.47764"
                           zFract="0.24666818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64602"
                           xFract="0.31906107"
                           y3="0.6011"
                           yFract="0.06701047"
                           z3="5.53921"
                           zFract="0.24964694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93995"
                           xFract="0.31919931"
                           y3="2.85099"
                           yFract="0.31782762"
                           z3="5.70049"
                           zFract="0.24976002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24062"
                           xFract="0.14552032"
                           y3="1.27979"
                           yFract="0.14267065"
                           z3="7.60541"
                           zFract="0.34998924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54472"
                           xFract="0.14648282"
                           y3="3.53254"
                           yFract="0.39380663"
                           z3="7.86089"
                           zFract="0.35450968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81069"
                           xFract="0.39616674"
                           y3="1.23996"
                           yFract="0.13823042"
                           z3="7.89013"
                           zFract="0.35606422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06678"
                           xFract="0.39019716"
                           y3="3.53397"
                           yFract="0.39396605"
                           z3="8.02173"
                           zFract="0.3548134"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64203"
                           xFract="0.06928403"
                           y3="5.09212"
                           yFract="0.5676682"
                           z3="5.70014"
                           zFract="0.24974574"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93412"
                           xFract="0.07008127"
                           y3="7.32694"
                           yFract="0.81680535"
                           z3="5.79506"
                           zFract="0.24676045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2272"
                           xFract="0.31913275"
                           y3="5.09294"
                           yFract="0.56775961"
                           z3="5.85847"
                           zFract="0.24975003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52045"
                           xFract="0.31917305"
                           y3="7.34341"
                           yFract="0.81864142"
                           z3="6.0158"
                           zFract="0.24967785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80153"
                           xFract="0.14659464"
                           y3="5.71829"
                           yFract="0.63747347"
                           z3="8.02411"
                           zFract="0.35492845"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09727"
                           xFract="0.1457217"
                           y3="7.98954"
                           yFract="0.89067182"
                           z3="8.08055"
                           zFract="0.35005746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41486"
                           xFract="0.39629003"
                           y3="5.77089"
                           yFract="0.6433373"
                           z3="8.2076"
                           zFract="0.35595129"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68132"
                           xFract="0.39468916"
                           y3="8.00428"
                           yFract="0.89231503"
                           z3="8.22736"
                           zFract="0.34949857"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24247"
                           xFract="0.57008456"
                           y3="0.6004"
                           yFract="0.06693243"
                           z3="5.69837"
                           zFract="0.24966036"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52068"
                           xFract="0.56826454"
                           y3="2.85819"
                           yFract="0.31863027"
                           z3="5.79489"
                           zFract="0.24675219"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82079"
                           xFract="0.81898625"
                           y3="0.60635"
                           yFract="0.06759574"
                           z3="5.86173"
                           zFract="0.249913"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11303"
                           xFract="0.81911884"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="6.02109"
                           zFract="0.24994517"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39249"
                           xFract="0.64349066"
                           y3="1.28038"
                           yFract="0.14273643"
                           z3="7.92065"
                           zFract="0.34998591"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68143"
                           xFract="0.64343697"
                           y3="3.52504"
                           yFract="0.39297053"
                           z3="8.08058"
                           zFract="0.35005846"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98217"
                           xFract="0.89445448"
                           y3="1.26897"
                           yFract="0.14146444"
                           z3="8.21737"
                           zFract="0.35652264"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28723"
                           xFract="0.89534985"
                           y3="3.5246"
                           yFract="0.39292148"
                           z3="8.23849"
                           zFract="0.34998552"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82295"
                           xFract="0.57011801"
                           y3="5.09171"
                           yFract="0.56762249"
                           z3="6.01525"
                           zFract="0.24965413"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10667"
                           xFract="0.56947366"
                           y3="7.33792"
                           yFract="0.81802939"
                           z3="6.10611"
                           zFract="0.24648253"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39151"
                           xFract="0.81837501"
                           y3="5.09228"
                           yFract="0.56768604"
                           z3="6.17223"
                           zFract="0.24964311"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68545"
                           xFract="0.81845091"
                           y3="7.34331"
                           yFract="0.81863027"
                           z3="6.33196"
                           zFract="0.24968117"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98034"
                           xFract="0.64493788"
                           y3="5.75906"
                           yFract="0.6420185"
                           z3="8.22748"
                           zFract="0.34950566"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2707"
                           xFract="0.64501757"
                           y3="8.00379"
                           yFract="0.89226041"
                           z3="8.38718"
                           zFract="0.34956315"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53367"
                           xFract="0.89116848"
                           y3="5.76961"
                           yFract="0.64319461"
                           z3="8.52276"
                           zFract="0.3560427"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85365"
                           xFract="0.89540136"
                           y3="7.99111"
                           yFract="0.89084684"
                           z3="8.55353"
                           zFract="0.34997453"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41699"
                           xFract="0.22050285"
                           y3="1.97725"
                           yFract="0.22042331"
                           z3="8.56589"
                           zFract="0.39071621"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.11076"
                           xFract="0.48090764"
                           y3="1.97702"
                           yFract="0.22039767"
                           z3="8.7265"
                           zFract="0.39051639"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.39198"
                           xFract="0.48163369"
                           y3="4.1942"
                           yFract="0.46756831"
                           z3="8.88173"
                           zFract="0.39043551"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03401"
                           xFract="0.2203234"
                           y3="6.5360"
                           yFract="0.72863156"
                           z3="8.88045"
                           zFract="0.39038253"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.65658"
                           xFract="0.47627738"
                           y3="6.49198"
                           yFract="0.72372423"
                           z3="9.07931"
                           zFract="0.39226476"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.9214"
                           xFract="0.47652599"
                           y3="8.68921"
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                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
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                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06716"
                           xFract="0.0695241"
                           y3="0.60565"
                           yFract="0.0675177"
                           z3="5.39402"
                           zFract="0.25023503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37142"
                           xFract="0.07032992"
                           y3="2.8615"
                           yFract="0.31899927"
                           z3="5.48953"
                           zFract="0.24720731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64454"
                           xFract="0.31892689"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.53784"
                           zFract="0.24958689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93808"
                           xFract="0.31874422"
                           y3="2.85593"
                           yFract="0.31837833"
                           z3="5.72148"
                           zFract="0.25074683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22304"
                           xFract="0.14431796"
                           y3="1.27084"
                           yFract="0.14167291"
                           z3="7.59261"
                           zFract="0.3494514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54878"
                           xFract="0.14678254"
                           y3="3.53421"
                           yFract="0.3939928"
                           z3="7.89502"
                           zFract="0.35610439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80981"
                           xFract="0.39607557"
                           y3="1.24007"
                           yFract="0.13824268"
                           z3="7.8723"
                           zFract="0.3552259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05891"
                           xFract="0.38933812"
                           y3="3.53574"
                           yFract="0.39416337"
                           z3="8.05692"
                           zFract="0.35649234"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64496"
                           xFract="0.06973719"
                           y3="5.08906"
                           yFract="0.56732707"
                           z3="5.72081"
                           zFract="0.25071698"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93248"
                           xFract="0.07035532"
                           y3="7.31915"
                           yFract="0.81593692"
                           z3="5.80695"
                           zFract="0.2473388"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21986"
                           xFract="0.31862036"
                           y3="5.08939"
                           yFract="0.56736386"
                           z3="5.87929"
                           zFract="0.25075879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51936"
                           xFract="0.31902826"
                           y3="7.34412"
                           yFract="0.81872057"
                           z3="6.01415"
                           zFract="0.24960202"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79953"
                           xFract="0.14680336"
                           y3="5.71105"
                           yFract="0.63666635"
                           z3="8.06016"
                           zFract="0.35664606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09709"
                           xFract="0.1441883"
                           y3="8.01684"
                           yFract="0.89371522"
                           z3="8.06725"
                           zFract="0.3493853"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41838"
                           xFract="0.39648146"
                           y3="5.77357"
                           yFract="0.64363607"
                           z3="8.18831"
                           zFract="0.35502714"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67904"
                           xFract="0.39431994"
                           y3="8.00696"
                           yFract="0.8926138"
                           z3="8.22681"
                           zFract="0.34947474"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24252"
                           xFract="0.57007996"
                           y3="0.60057"
                           yFract="0.06695139"
                           z3="5.69682"
                           zFract="0.24958685"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51235"
                           xFract="0.56725886"
                           y3="2.8618"
                           yFract="0.31903271"
                           z3="5.80704"
                           zFract="0.24734306"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8191"
                           xFract="0.81886287"
                           y3="0.60563"
                           yFract="0.06751547"
                           z3="5.86843"
                           zFract="0.25023498"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11195"
                           xFract="0.81898667"
                           y3="2.8539"
                           yFract="0.31815202"
                           z3="6.0281"
                           zFract="0.25027797"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41438"
                           xFract="0.6461403"
                           y3="1.27077"
                           yFract="0.14166511"
                           z3="7.90903"
                           zFract="0.34939092"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70513"
                           xFract="0.64647704"
                           y3="3.51155"
                           yFract="0.39146667"
                           z3="8.06727"
                           zFract="0.34938504"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98135"
                           xFract="0.8943058"
                           y3="1.27022"
                           yFract="0.14160379"
                           z3="8.20852"
                           zFract="0.35610564"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26935"
                           xFract="0.89421844"
                           y3="3.51385"
                           yFract="0.39172308"
                           z3="8.22558"
                           zFract="0.34944637"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82294"
                           xFract="0.57015314"
                           y3="5.09106"
                           yFract="0.56755003"
                           z3="6.01335"
                           zFract="0.24956566"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10619"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06544"
                           xFract="0.06928232"
                           y3="0.60701"
                           yFract="0.06766932"
                           z3="5.39118"
                           zFract="0.25010382"/>
                     <atom elementType="Cu"
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                           x3="2.37458"
                           xFract="0.07051877"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.49461"
                           zFract="0.2474342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64499"
                           xFract="0.31889709"
                           y3="0.60226"
                           yFract="0.06713979"
                           z3="5.53654"
                           zFract="0.24952209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93699"
                           xFract="0.31849281"
                           y3="2.85856"
                           yFract="0.31867152"
                           z3="5.73471"
                           zFract="0.25136937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2189"
                           xFract="0.14390278"
                           y3="1.27111"
                           yFract="0.14170301"
                           z3="7.58596"
                           zFract="0.34914935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53399"
                           xFract="0.14581822"
                           y3="3.52583"
                           yFract="0.3930586"
                           z3="7.90159"
                           zFract="0.35647084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81028"
                           xFract="0.39621429"
                           y3="1.23839"
                           yFract="0.13805539"
                           z3="7.8635"
                           zFract="0.35481244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0752"
                           xFract="0.39143089"
                           y3="3.52641"
                           yFract="0.39312326"
                           z3="8.06473"
                           zFract="0.35682916"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64669"
                           xFract="0.06998882"
                           y3="5.08754"
                           yFract="0.56715762"
                           z3="5.73433"
                           zFract="0.25135199"/>
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                           id="a26"
                           x3="4.93167"
                           xFract="0.07052969"
                           y3="7.3146"
                           yFract="0.81542969"
                           z3="5.81158"
                           zFract="0.24756704"/>
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                           id="a27"
                           x3="6.21586"
                           xFract="0.31833311"
                           y3="5.0876"
                           yFract="0.56716431"
                           z3="5.89276"
                           zFract="0.25140843"/>
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                           id="a28"
                           x3="7.51814"
                           xFract="0.31898363"
                           y3="7.3428"
                           yFract="0.81857342"
                           z3="6.0124"
                           zFract="0.24952523"/>
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                           x3="4.79927"
                           xFract="0.14573702"
                           y3="5.7298"
                           yFract="0.6387566"
                           z3="8.06732"
                           zFract="0.35695308"/>
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                           x3="6.0962"
                           xFract="0.14377519"
                           y3="8.02273"
                           yFract="0.89437183"
                           z3="8.05953"
                           zFract="0.34901404"/>
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                           x3="7.42133"
                           xFract="0.3966489"
                           y3="5.77569"
                           yFract="0.6438724"
                           z3="8.1790"
                           zFract="0.35457612"/>
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                           id="a32"
                           x3="8.68033"
                           xFract="0.3944613"
                           y3="8.00666"
                           yFract="0.89258035"
                           z3="8.22779"
                           zFract="0.34951773"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24164"
                           xFract="0.56991326"
                           y3="0.60204"
                           yFract="0.06711526"
                           z3="5.69576"
                           zFract="0.24953695"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5073"
                           xFract="0.56665131"
                           y3="2.86395"
                           yFract="0.31927239"
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06332"
                           xFract="0.06897466"
                           y3="0.60886"
                           yFract="0.06787555"
                           z3="5.38637"
                           zFract="0.24988005"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37777"
                           xFract="0.07071051"
                           y3="2.8657"
                           yFract="0.31946748"
                           z3="5.49919"
                           zFract="0.24763744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64583"
                           xFract="0.3188811"
                           y3="0.60401"
                           yFract="0.06733488"
                           z3="5.53509"
                           zFract="0.24944838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93589"
                           xFract="0.31824321"
                           y3="2.86114"
                           yFract="0.31895914"
                           z3="5.74834"
                           zFract="0.25201089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21651"
                           xFract="0.14356791"
                           y3="1.27298"
                           yFract="0.14191148"
                           z3="7.57949"
                           zFract="0.34884807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51407"
                           xFract="0.14451351"
                           y3="3.51465"
                           yFract="0.39181226"
                           z3="7.90433"
                           zFract="0.35667618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81105"
                           xFract="0.39641145"
                           y3="1.23618"
                           yFract="0.13780902"
                           z3="7.85511"
                           zFract="0.35441832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0977"
                           xFract="0.3942961"
                           y3="3.51398"
                           yFract="0.39173757"
                           z3="8.06891"
                           zFract="0.35698208"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64844"
                           xFract="0.07023795"
                           y3="5.0861"
                           yFract="0.56699709"
                           z3="5.74839"
                           zFract="0.25201227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93091"
                           xFract="0.07071111"
                           y3="7.31001"
                           yFract="0.814918"
                           z3="5.81558"
                           zFract="0.24776549"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2119"
                           xFract="0.31804694"
                           y3="5.08586"
                           yFract="0.56697034"
                           z3="5.90673"
                           zFract="0.25208144"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51675"
                           xFract="0.31895089"
                           y3="7.34097"
                           yFract="0.81836941"
                           z3="6.0104"
                           zFract="0.249438"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79927"
                           xFract="0.14431598"
                           y3="5.75539"
                           yFract="0.64160937"
                           z3="8.07051"
                           zFract="0.35706075"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09507"
                           xFract="0.14349826"
                           y3="8.02575"
                           yFract="0.8947085"
                           z3="8.05175"
                           zFract="0.34864543"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42457"
                           xFract="0.39683326"
                           y3="5.77801"
                           yFract="0.64413104"
                           z3="8.17018"
                           zFract="0.35414704"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6824"
                           xFract="0.39470859"
                           y3="8.00581"
                           yFract="0.8924856"
                           z3="8.22915"
                           zFract="0.3495773"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24049"
                           xFract="0.5696977"
                           y3="0.60392"
                           yFract="0.06732484"
                           z3="5.69465"
                           zFract="0.24948479"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50215"
                           xFract="0.56603243"
                           y3="2.86613"
                           yFract="0.31951542"
                           z3="5.81577"
                           zFract="0.24777688"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82291"
                           xFract="0.81908622"
                           y3="0.60824"
                           yFract="0.06780644"
                           z3="5.8602"
                           zFract="0.24983159"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11207"
                           xFract="0.81925261"
                           y3="2.84932"
                           yFract="0.31764145"
                           z3="6.01867"
                           zFract="0.24984065"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42074"
                           xFract="0.64671622"
                           y3="1.27147"
                           yFract="0.14174314"
                           z3="7.89564"
                           zFract="0.34874006"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7102"
                           xFract="0.64720036"
                           y3="3.50735"
                           yFract="0.39099846"
                           z3="8.05271"
                           zFract="0.34869093"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98252"
                           xFract="0.89434837"
                           y3="1.27149"
                           yFract="0.14174537"
                           z3="8.20499"
                           zFract="0.35593371"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26768"
                           xFract="0.89432967"
                           y3="3.50894"
                           yFract="0.39117571"
                           z3="8.21278"
                           zFract="0.34885587"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81932"
                           xFract="0.56979266"
                           y3="5.09125"
                           yFract="0.56757121"
                           z3="6.01054"
                           zFract="0.2494433"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10532"
                           xFract="0.56929096"
                           y3="7.33886"
                           yFract="0.81813419"
                           z3="6.10628"
                           zFract="0.24649287"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39372"
                           xFract="0.81865972"
                           y3="5.0910"
                           yFract="0.56754334"
                           z3="6.16782"
                           zFract="0.24943094"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68615"
                           xFract="0.81866795"
                           y3="7.34062"
                           yFract="0.81833039"
                           z3="6.32726"
                           zFract="0.24946204"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98117"
                           xFract="0.64493149"
                           y3="5.76062"
                           yFract="0.64219241"
                           z3="8.22851"
                           zFract="0.34954922"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27065"
                           xFract="0.64494944"
                           y3="8.00493"
                           yFract="0.89238749"
                           z3="8.38764"
                           zFract="0.34958308"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52874"
                           xFract="0.89036374"
                           y3="5.77552"
                           yFract="0.64385345"
                           z3="8.48641"
                           zFract="0.35433317"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85928"
                           xFract="0.89417414"
                           y3="8.02301"
                           yFract="0.89440305"
                           z3="8.52848"
                           zFract="0.34872391"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.42117"
                           xFract="0.22374288"
                           y3="1.92618"
                           yFract="0.21473004"
                           z3="8.56941"
                           zFract="0.39095541"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.10717"
                           xFract="0.4836959"
                           y3="1.92056"
                           yFract="0.21410352"
                           z3="8.72981"
                           zFract="0.39077711"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.43868"
                           xFract="0.48431762"
                           y3="4.22716"
                           yFract="0.47124269"
                           z3="8.88729"
                           zFract="0.39050786"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.08905"
                           xFract="0.22408061"
                           y3="6.56415"
                           yFract="0.73176972"
                           z3="8.88641"
                           zFract="0.39045771"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.66713"
                           xFract="0.47696845"
                           y3="6.4979"
                           yFract="0.72438419"
                           z3="9.0956"
                           zFract="0.3929925"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.91923"
                           xFract="0.47700037"
                           y3="8.67689"
                           yFract="0.96729742"
                           z3="9.2489"
                           zFract="0.39296843"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.62746"
                           xFract="0.72299434"
                           y3="1.99843"
                           yFract="0.22278445"
                           z3="8.92349"
                           zFract="0.39250666"/>
                     <atom elementType="H"
                           id="a72"
                           x3="11.23875"
                           xFract="0.97538737"
                           y3="1.9989"
                           yFract="0.22283685"
                           z3="9.08262"
                           zFract="0.39247388"/>
                     <atom elementType="H"
                           id="a73"
                           x3="12.43455"
                           xFract="0.96736934"
                           y3="4.22485"
                           yFract="0.47098517"
                           z3="9.20061"
                           zFract="0.39086898"/>
                     <atom elementType="H"
                           id="a74"
                           x3="11.1807"
                           xFract="0.72005646"
                           y3="6.49583"
                           yFract="0.72415342"
                           z3="9.24939"
                           zFract="0.39299415"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.7661"
                           xFract="0.96639563"
                           y3="6.56025"
                           yFract="0.73133495"
                           z3="9.36079"
                           zFract="0.39067883"/>
                     <atom elementType="H"
                           id="a76"
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a71" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06383"
                           xFract="0.06901007"
                           y3="0.60911"
                           yFract="0.06790342"
                           z3="5.37988"
                           zFract="0.24957216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37927"
                           xFract="0.07082497"
                           y3="2.86625"
                           yFract="0.3195288"
                           z3="5.49506"
                           zFract="0.24743746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6454"
                           xFract="0.31885176"
                           y3="0.60379"
                           yFract="0.06731035"
                           z3="5.53362"
                           zFract="0.24938068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93547"
                           xFract="0.31820316"
                           y3="2.86113"
                           yFract="0.31895802"
                           z3="5.75013"
                           zFract="0.25209651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21857"
                           xFract="0.14379258"
                           y3="1.27252"
                           yFract="0.1418602"
                           z3="7.57806"
                           zFract="0.34877547"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51255"
                           xFract="0.1443849"
                           y3="3.51432"
                           yFract="0.39177547"
                           z3="7.9043"
                           zFract="0.3566797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81097"
                           xFract="0.3966425"
                           y3="1.23188"
                           yFract="0.13732966"
                           z3="7.85246"
                           zFract="0.35430079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09978"
                           xFract="0.39452381"
                           y3="3.5135"
                           yFract="0.39168406"
                           z3="8.06684"
                           zFract="0.35687928"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64819"
                           xFract="0.07021489"
                           y3="5.08608"
                           yFract="0.56699486"
                           z3="5.75009"
                           zFract="0.25209318"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93118"
                           xFract="0.07075832"
                           y3="7.30963"
                           yFract="0.81487563"
                           z3="5.81076"
                           zFract="0.24753809"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21184"
                           xFract="0.31804558"
                           y3="5.08578"
                           yFract="0.56696142"
                           z3="5.90825"
                           zFract="0.25215342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51695"
                           xFract="0.3189319"
                           y3="7.34166"
                           yFract="0.81844633"
                           z3="6.00846"
                           zFract="0.2493448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79971"
                           xFract="0.14416082"
                           y3="5.75895"
                           yFract="0.64200623"
                           z3="8.06834"
                           zFract="0.35695122"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09642"
                           xFract="0.14364597"
                           y3="8.02544"
                           yFract="0.89467394"
                           z3="8.05016"
                           zFract="0.34856708"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42876"
                           xFract="0.39706225"
                           y3="5.78118"
                           yFract="0.64448443"
                           z3="8.16816"
                           zFract="0.35403441"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68282"
                           xFract="0.39475919"
                           y3="8.00563"
                           yFract="0.89246553"
                           z3="8.22902"
                           zFract="0.34957026"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24069"
                           xFract="0.56973702"
                           y3="0.60356"
                           yFract="0.06728471"
                           z3="5.69284"
                           zFract="0.24939948"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50178"
                           xFract="0.56596668"
                           y3="2.86667"
                           yFract="0.31957562"
                           z3="5.81102"
                           zFract="0.24755308"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82301"
                           xFract="0.81908312"
                           y3="0.60847"
                           yFract="0.06783208"
                           z3="5.85411"
                           zFract="0.24954378"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11207"
                           xFract="0.81922817"
                           y3="2.84976"
                           yFract="0.3176905"
                           z3="6.01221"
                           zFract="0.24953533"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42058"
                           xFract="0.64676072"
                           y3="1.27039"
                           yFract="0.14162274"
                           z3="7.89406"
                           zFract="0.34866783"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71063"
                           xFract="0.6471664"
                           y3="3.50871"
                           yFract="0.39115007"
                           z3="8.05098"
                           zFract="0.34860585"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98157"
                           xFract="0.89425265"
                           y3="1.27156"
                           yFract="0.14175317"
                           z3="8.20619"
                           zFract="0.35599291"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26745"
                           xFract="0.89418916"
                           y3="3.51107"
                           yFract="0.39141316"
                           z3="8.21077"
                           zFract="0.34875821"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81972"
                           xFract="0.56982966"
                           y3="5.09128"
                           yFract="0.56757456"
                           z3="6.00856"
                           zFract="0.24934874"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10502"
                           xFract="0.56926641"
                           y3="7.33878"
                           yFract="0.81812527"
                           z3="6.10617"
                           zFract="0.24648869"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39319"
                           xFract="0.81860682"
                           y3="5.09103"
                           yFract="0.56754669"
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                           zFract="0.24936169"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.17">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0645"
                           xFract="0.06908261"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.37552"
                           zFract="0.24936489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37945"
                           xFract="0.07082182"
                           y3="2.86662"
                           yFract="0.31957004"
                           z3="5.49027"
                           zFract="0.24721048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6450"
                           xFract="0.31885474"
                           y3="0.60304"
                           yFract="0.06722674"
                           z3="5.53162"
                           zFract="0.24928878"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9355"
                           xFract="0.31827992"
                           y3="2.8598"
                           yFract="0.31880975"
                           z3="5.74815"
                           zFract="0.25200529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21804"
                           xFract="0.14374968"
                           y3="1.27237"
                           yFract="0.14184347"
                           z3="7.57534"
                           zFract="0.348649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51348"
                           xFract="0.14438706"
                           y3="3.5159"
                           yFract="0.39195161"
                           z3="7.90674"
                           zFract="0.35678942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81184"
                           xFract="0.39675269"
                           y3="1.23141"
                           yFract="0.13727726"
                           z3="7.85102"
                           zFract="0.35423116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09863"
                           xFract="0.39435656"
                           y3="3.51451"
                           yFract="0.39179665"
                           z3="8.06657"
                           zFract="0.35686818"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64689"
                           xFract="0.07004536"
                           y3="5.08687"
                           yFract="0.56708293"
                           z3="5.74792"
                           zFract="0.2519933"/>
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                           id="a26"
                           x3="4.9315"
                           xFract="0.07069818"
                           y3="7.31127"
                           yFract="0.81505846"
                           z3="5.80511"
                           zFract="0.24726803"/>
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                           id="a27"
                           x3="6.21346"
                           xFract="0.31815664"
                           y3="5.0866"
                           yFract="0.56705283"
                           z3="5.90565"
                           zFract="0.25202478"/>
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                           id="a28"
                           x3="7.51764"
                           xFract="0.31893363"
                           y3="7.34283"
                           yFract="0.81857676"
                           z3="6.00627"
                           zFract="0.24923759"/>
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                           x3="4.7997"
                           xFract="0.14416651"
                           y3="5.75883"
                           yFract="0.64199286"
                           z3="8.0678"
                           zFract="0.35692599"/>
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                           x3="6.09694"
                           xFract="0.14363015"
                           y3="8.02663"
                           yFract="0.8948066"
                           z3="8.04788"
                           zFract="0.3484561"/>
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                           x3="7.4292"
                           xFract="0.39707757"
                           y3="5.78167"
                           yFract="0.64453905"
                           z3="8.16709"
                           zFract="0.35398188"/>
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                           xFract="0.394745"
                           y3="8.00599"
                           yFract="0.89250566"
                           z3="8.22743"
                           zFract="0.34949451"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24084"
                           xFract="0.56979817"
                           y3="0.60272"
                           yFract="0.06719107"
                           z3="5.69068"
                           zFract="0.2492986"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50322"
                           xFract="0.56612198"
                           y3="2.86638"
                           yFract="0.31954329"
                           z3="5.80549"
                           zFract="0.24728867"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8224"
                           xFract="0.81904414"
                           y3="0.60811"
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0646"
                           xFract="0.06909783"
                           y3="0.60887"
                           yFract="0.06787667"
                           z3="5.37521"
                           zFract="0.24935015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37911"
                           xFract="0.07078229"
                           y3="2.86674"
                           yFract="0.31958342"
                           z3="5.48921"
                           zFract="0.24716128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64497"
                           xFract="0.31886794"
                           y3="0.60275"
                           yFract="0.06719441"
                           z3="5.53086"
                           zFract="0.24925352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31833399"
                           y3="2.85907"
                           yFract="0.31872837"
                           z3="5.74688"
                           zFract="0.25194623"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21661"
                           xFract="0.14359923"
                           y3="1.27259"
                           yFract="0.141868"
                           z3="7.57376"
                           zFract="0.34857826"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51354"
                           xFract="0.14436509"
                           y3="3.5164"
                           yFract="0.39200735"
                           z3="7.90856"
                           zFract="0.35687423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8125"
                           xFract="0.39673542"
                           y3="1.23287"
                           yFract="0.13744002"
                           z3="7.85072"
                           zFract="0.35421268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09834"
                           xFract="0.39432242"
                           y3="3.51462"
                           yFract="0.39180891"
                           z3="8.06757"
                           zFract="0.35691598"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64624"
                           xFract="0.0699581"
                           y3="5.08731"
                           yFract="0.56713198"
                           z3="5.74659"
                           zFract="0.25193173"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93154"
                           xFract="0.07064818"
                           y3="7.31224"
                           yFract="0.8151666"
                           z3="5.80374"
                           zFract="0.2472017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21432"
                           xFract="0.31821368"
                           y3="5.08707"
                           yFract="0.56710523"
                           z3="5.90412"
                           zFract="0.25194938"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51793"
                           xFract="0.31894112"
                           y3="7.3432"
                           yFract="0.81861801"
                           z3="6.00556"
                           zFract="0.24920266"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7995"
                           xFract="0.14415162"
                           y3="5.75875"
                           yFract="0.64198394"
                           z3="8.0686"
                           zFract="0.35696442"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09662"
                           xFract="0.14353703"
                           y3="8.02775"
                           yFract="0.89493146"
                           z3="8.04658"
                           zFract="0.34839385"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42784"
                           xFract="0.39699831"
                           y3="5.78073"
                           yFract="0.64443426"
                           z3="8.16673"
                           zFract="0.3539704"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68286"
                           xFract="0.39472862"
                           y3="8.00625"
                           yFract="0.89253465"
                           z3="8.22653"
                           zFract="0.3494517"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24078"
                           xFract="0.56980792"
                           y3="0.60244"
                           yFract="0.06715985"
                           z3="5.68997"
                           zFract="0.24926577"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50403"
                           xFract="0.56621694"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.80418"
                           zFract="0.24722507"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82208"
                           xFract="0.81902654"
                           y3="0.60787"
                           yFract="0.06776519"
                           z3="5.84906"
                           zFract="0.24930936"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11192"
                           xFract="0.81916536"
                           y3="2.85063"
                           yFract="0.31778748"
                           z3="6.00747"
                           zFract="0.24931082"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42054"
                           xFract="0.6467613"
                           y3="1.27031"
                           yFract="0.14161383"
                           z3="7.89085"
                           zFract="0.34851673"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71103"
                           xFract="0.64714621"
                           y3="3.50977"
                           yFract="0.39126824"
                           z3="8.04707"
                           zFract="0.34841857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98363"
                           xFract="0.89440902"
                           y3="1.27233"
                           yFract="0.14183901"
                           z3="8.20449"
                           zFract="0.35590553"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26657"
                           xFract="0.89416795"
                           y3="3.50992"
                           yFract="0.39128496"
                           z3="8.20634"
                           zFract="0.34855379"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82078"
                           xFract="0.56991158"
                           y3="5.09165"
                           yFract="0.56761581"
                           z3="6.00589"
                           zFract="0.24921917"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10446"
                           xFract="0.56922005"
                           y3="7.33864"
                           yFract="0.81810966"
                           z3="6.10648"
                           zFract="0.24650515"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39186"
                           xFract="0.81845937"
                           y3="5.09137"
                           yFract="0.56758459"
                           z3="6.16333"
                           zFract="0.24922399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68431"
                           xFract="0.8183707"
                           y3="7.34277"
                           yFract="0.81857007"
                           z3="6.32283"
                           zFract="0.24925488"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98122"
                           xFract="0.64486913"
                           y3="5.76183"
                           yFract="0.6423273"
                           z3="8.22595"
                           zFract="0.34942635"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2697"
                           xFract="0.6448104"
                           y3="8.00578"
                           yFract="0.89248225"
                           z3="8.38539"
                           zFract="0.34947831"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52673"
                           xFract="0.88999896"
                           y3="5.77859"
                           yFract="0.6441957"
                           z3="8.4825"
                           zFract="0.35414949"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85731"
                           xFract="0.89392485"
                           y3="8.02407"
                           yFract="0.89452122"
                           z3="8.52324"
                           zFract="0.34848076"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41874"
                           xFract="0.22475132"
                           y3="1.90379"
                           yFract="0.21223401"
                           z3="8.57223"
                           zFract="0.39113278"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.10947"
                           xFract="0.48509715"
                           y3="1.89933"
                           yFract="0.21173681"
                           z3="8.73398"
                           zFract="0.39100254"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.45688"
                           xFract="0.48541832"
                           y3="4.23902"
                           yFract="0.47256484"
                           z3="8.89423"
                           zFract="0.39076275"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.10611"
                           xFract="0.22510443"
                           y3="6.57541"
                           yFract="0.73302498"
                           z3="8.89379"
                           zFract="0.39073764"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.66696"
                           xFract="0.47694257"
                           y3="6.49807"
                           yFract="0.72440314"
                           z3="9.09122"
                           zFract="0.39278619"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.91909"
                           xFract="0.47681469"
                           y3="8.67999"
                           yFract="0.96764301"
                           z3="9.24568"
                           zFract="0.39281183"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.62672"
                           xFract="0.72280731"
                           y3="2.00051"
                           yFract="0.22301633"
                           z3="8.91627"
                           zFract="0.3921649"/>
                     <atom elementType="H"
                           id="a72"
                           x3="11.24056"
                           xFract="0.97545571"
                           y3="2.00082"
                           yFract="0.22305089"
                           z3="9.07618"
                           zFract="0.39216181"/>
                     <atom elementType="H"
                           id="a73"
                           x3="12.41413"
                           xFract="0.96476683"
                           y3="4.23617"
                           yFract="0.47224712"
                           z3="9.20354"
                           zFract="0.39104715"/>
                     <atom elementType="H"
                           id="a74"
                           x3="11.18216"
                           xFract="0.72016094"
                           y3="6.49649"
                           yFract="0.724227"
                           z3="9.24609"
                           zFract="0.39283325"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.74896"
                           xFract="0.96403689"
                           y3="6.57289"
                           yFract="0.73274405"
                           z3="9.36528"
                           zFract="0.39091888"/>
                     <atom elementType="H"
                           id="a76"
                           x3="15.09244"
                           xFract="0.97557473"
                           y3="8.70375"
                           yFract="0.97029176"
                           z3="9.54878"
                           zFract="0.39213543"/>
                     <atom elementType="Br"
                           id="a77"
                           x3="4.68149"
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a71" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06413"
                           xFract="0.06903019"
                           y3="0.60927"
                           yFract="0.06792126"
                           z3="5.37422"
                           zFract="0.24930416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37868"
                           xFract="0.07071185"
                           y3="2.86726"
                           yFract="0.31964139"
                           z3="5.48928"
                           zFract="0.24716495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64506"
                           xFract="0.31886831"
                           y3="0.6029"
                           yFract="0.06721113"
                           z3="5.52993"
                           zFract="0.24920916"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93578"
                           xFract="0.3183192"
                           y3="2.85958"
                           yFract="0.31878523"
                           z3="5.7448"
                           zFract="0.2518469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21997"
                           xFract="0.14384794"
                           y3="1.27396"
                           yFract="0.14202073"
                           z3="7.5695"
                           zFract="0.34836542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51087"
                           xFract="0.14420862"
                           y3="3.51457"
                           yFract="0.39180334"
                           z3="7.91507"
                           zFract="0.35719193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81147"
                           xFract="0.39652146"
                           y3="1.23493"
                           yFract="0.13766967"
                           z3="7.84948"
                           zFract="0.35415374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09942"
                           xFract="0.39442571"
                           y3="3.51464"
                           yFract="0.39181114"
                           z3="8.07241"
                           zFract="0.35714104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64663"
                           xFract="0.06998302"
                           y3="5.08754"
                           yFract="0.56715762"
                           z3="5.74373"
                           zFract="0.25179537"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93118"
                           xFract="0.0705523"
                           y3="7.31334"
                           yFract="0.81528922"
                           z3="5.80274"
                           zFract="0.24715375"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21442"
                           xFract="0.31822945"
                           y3="5.08696"
                           yFract="0.56709297"
                           z3="5.90121"
                           zFract="0.25181207"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51812"
                           xFract="0.31896281"
                           y3="7.34314"
                           yFract="0.81861132"
                           z3="6.00495"
                           zFract="0.24917345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80036"
                           xFract="0.14410481"
                           y3="5.76109"
                           yFract="0.6422448"
                           z3="8.07283"
                           zFract="0.35715748"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09672"
                           xFract="0.14367608"
                           y3="8.02542"
                           yFract="0.89467171"
                           z3="8.04315"
                           zFract="0.34823573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42599"
                           xFract="0.39678727"
                           y3="5.78131"
                           yFract="0.64449892"
                           z3="8.1665"
                           zFract="0.35396392"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68253"
                           xFract="0.39465341"
                           y3="8.00703"
                           yFract="0.8926216"
                           z3="8.22414"
                           zFract="0.34933867"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24025"
                           xFract="0.56976446"
                           y3="0.6023"
                           yFract="0.06714425"
                           z3="5.68867"
                           zFract="0.24920624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50476"
                           xFract="0.5663236"
                           y3="2.86543"
                           yFract="0.31943738"
                           z3="5.80366"
                           zFract="0.24719953"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82157"
                           xFract="0.81898002"
                           y3="0.60782"
                           yFract="0.06775961"
                           z3="5.84902"
                           zFract="0.24930902"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11157"
                           xFract="0.81915763"
                           y3="2.85016"
                           yFract="0.31773509"
                           z3="6.00719"
                           zFract="0.24929941"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42171"
                           xFract="0.64678055"
                           y3="1.2720"
                           yFract="0.14180223"
                           z3="7.88664"
                           zFract="0.34831203"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70952"
                           xFract="0.64696526"
                           y3="3.5104"
                           yFract="0.39133847"
                           z3="8.04327"
                           zFract="0.34824271"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98151"
                           xFract="0.89414967"
                           y3="1.27331"
                           yFract="0.14194826"
                           z3="8.19933"
                           zFract="0.35566672"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26865"
                           xFract="0.89424574"
                           y3="3.51214"
                           yFract="0.39153245"
                           z3="8.2019"
                           zFract="0.34833474"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82063"
                           xFract="0.5698682"
                           y3="5.09217"
                           yFract="0.56767377"
                           z3="6.00467"
                           zFract="0.24916121"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10423"
                           xFract="0.56919726"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="6.10567"
                           zFract="0.24646761"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3916"
                           xFract="0.81840481"
                           y3="5.0919"
                           yFract="0.56764368"
                           z3="6.1625"
                           zFract="0.24918472"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68357"
                           xFract="0.81830805"
                           y3="7.34261"
                           yFract="0.81855223"
                           z3="6.32163"
                           zFract="0.2492007"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06383"
                           xFract="0.06898564"
                           y3="0.60955"
                           yFract="0.06795247"
                           z3="5.37347"
                           zFract="0.2492692"/>
                     <atom elementType="Cu"
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                           x3="2.3799"
                           xFract="0.07078036"
                           y3="2.86815"
                           yFract="0.31974061"
                           z3="5.48987"
                           zFract="0.24718777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64551"
                           xFract="0.31886628"
                           y3="0.60372"
                           yFract="0.06730255"
                           z3="5.52885"
                           zFract="0.24915557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93538"
                           xFract="0.3181567"
                           y3="2.86181"
                           yFract="0.31903383"
                           z3="5.74665"
                           zFract="0.25193156"/>
                     <atom elementType="Cu"
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                           x3="2.22013"
                           xFract="0.14390117"
                           y3="1.27328"
                           yFract="0.14194492"
                           z3="7.56534"
                           zFract="0.34816995"/>
                     <atom elementType="Cu"
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                           x3="3.50953"
                           xFract="0.14402023"
                           y3="3.51563"
                           yFract="0.39192151"
                           z3="7.9194"
                           zFract="0.35739819"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8133"
                           xFract="0.39677554"
                           y3="1.23354"
                           yFract="0.13751472"
                           z3="7.84765"
                           zFract="0.3540645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09876"
                           xFract="0.39434636"
                           y3="3.51492"
                           yFract="0.39184236"
                           z3="8.07612"
                           zFract="0.3573174"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64833"
                           xFract="0.07017345"
                           y3="5.08707"
                           yFract="0.56710523"
                           z3="5.74502"
                           zFract="0.25185207"/>
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                           id="a26"
                           x3="4.93074"
                           xFract="0.07059084"
                           y3="7.31188"
                           yFract="0.81512646"
                           z3="5.80292"
                           zFract="0.24716595"/>
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                           x3="6.21249"
                           xFract="0.31809342"
                           y3="5.08605"
                           yFract="0.56699152"
                           z3="5.90247"
                           zFract="0.25187856"/>
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                           x3="7.51758"
                           xFract="0.31894838"
                           y3="7.34246"
                           yFract="0.81853551"
                           z3="6.00459"
                           zFract="0.24915917"/>
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                           x3="4.79879"
                           xFract="0.14396138"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.07589"
                           zFract="0.35730653"/>
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                           x3="6.09758"
                           xFract="0.14379808"
                           y3="8.02472"
                           yFract="0.89459368"
                           z3="8.0405"
                           zFract="0.34810947"/>
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                           xFract="0.39689874"
                           y3="5.78261"
                           yFract="0.64464384"
                           z3="8.1664"
                           zFract="0.35395155"/>
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                           x3="8.68262"
                           xFract="0.39463546"
                           y3="8.00751"
                           yFract="0.89267511"
                           z3="8.22229"
                           zFract="0.34925038"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23935"
                           xFract="0.56966913"
                           y3="0.60245"
                           yFract="0.06716097"
                           z3="5.6887"
                           zFract="0.24921"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50326"
                           xFract="0.56614584"
                           y3="2.86602"
                           yFract="0.31950316"
                           z3="5.80416"
                           zFract="0.24722645"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82148"
                           xFract="0.81897187"
                           y3="0.60781"
                           yFract="0.0677585"
                           z3="5.84736"
                           zFract="0.24923103"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11132"
                           xFract="0.81912902"
                           y3="2.85024"
                           yFract="0.31774401"
                           z3="6.00624"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06405"
                           xFract="0.0690219"
                           y3="0.60928"
                           yFract="0.06792237"
                           z3="5.37205"
                           zFract="0.24920206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38093"
                           xFract="0.07083605"
                           y3="2.86894"
                           yFract="0.31982868"
                           z3="5.48984"
                           zFract="0.24718206"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64583"
                           xFract="0.31887277"
                           y3="0.60416"
                           yFract="0.0673516"
                           z3="5.52776"
                           zFract="0.24910252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93507"
                           xFract="0.31808509"
                           y3="2.86256"
                           yFract="0.31911744"
                           z3="5.74956"
                           zFract="0.2520684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21985"
                           xFract="0.14388799"
                           y3="1.27303"
                           yFract="0.14191705"
                           z3="7.56379"
                           zFract="0.3480981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50896"
                           xFract="0.14396457"
                           y3="3.51564"
                           yFract="0.39192262"
                           z3="7.92054"
                           zFract="0.35745356"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81279"
                           xFract="0.3966535"
                           y3="1.23485"
                           yFract="0.13766075"
                           z3="7.84646"
                           zFract="0.35400768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09735"
                           xFract="0.3941462"
                           y3="3.51607"
                           yFract="0.39197056"
                           z3="8.07714"
                           zFract="0.35736764"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64843"
                           xFract="0.07019145"
                           y3="5.08692"
                           yFract="0.56708851"
                           z3="5.74786"
                           zFract="0.25198594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93064"
                           xFract="0.07065447"
                           y3="7.31056"
                           yFract="0.81497931"
                           z3="5.80304"
                           zFract="0.2471741"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2117"
                           xFract="0.31802094"
                           y3="5.08598"
                           yFract="0.56698372"
                           z3="5.90537"
                           zFract="0.25201769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51712"
                           xFract="0.31892224"
                           y3="7.34213"
                           yFract="0.81849872"
                           z3="6.00373"
                           zFract="0.2491205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79845"
                           xFract="0.14397516"
                           y3="5.7601"
                           yFract="0.64213444"
                           z3="8.07684"
                           zFract="0.35735371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09768"
                           xFract="0.1438394"
                           y3="8.02415"
                           yFract="0.89453014"
                           z3="8.04008"
                           zFract="0.34809033"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4256"
                           xFract="0.39668182"
                           y3="5.78253"
                           yFract="0.64463493"
                           z3="8.16664"
                           zFract="0.35396961"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68252"
                           xFract="0.3945747"
                           y3="8.00843"
                           yFract="0.89277767"
                           z3="8.22021"
                           zFract="0.34915106"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23877"
                           xFract="0.56958863"
                           y3="0.60289"
                           yFract="0.06721002"
                           z3="5.68762"
                           zFract="0.24916001"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50152"
                           xFract="0.56592489"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.80398"
                           zFract="0.2472214"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82107"
                           xFract="0.81893668"
                           y3="0.60773"
                           yFract="0.06774958"
                           z3="5.84589"
                           zFract="0.24916304"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1110"
                           xFract="0.81905033"
                           y3="2.8511"
                           yFract="0.31783988"
                           z3="6.00486"
                           zFract="0.24918963"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41932"
                           xFract="0.64650732"
                           y3="1.27276"
                           yFract="0.14188695"
                           z3="7.88164"
                           zFract="0.34808191"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70845"
                           xFract="0.64659528"
                           y3="3.5152"
                           yFract="0.39187357"
                           z3="8.0403"
                           zFract="0.34809774"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98253"
                           xFract="0.89416831"
                           y3="1.27475"
                           yFract="0.1421088"
                           z3="8.19194"
                           zFract="0.35531293"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26712"
                           xFract="0.89396401"
                           y3="3.51455"
                           yFract="0.39180111"
                           z3="8.19656"
                           zFract="0.34808335"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81897"
                           xFract="0.56967276"
                           y3="5.0928"
                           yFract="0.56774401"
                           z3="6.00334"
                           zFract="0.24910224"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10405"
                           xFract="0.56914099"
                           y3="7.33935"
                           yFract="0.81818881"
                           z3="6.10257"
                           zFract="0.2463208"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39219"
                           xFract="0.81840076"
                           y3="5.0930"
                           yFract="0.5677663"
                           z3="6.16077"
                           zFract="0.24909961"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68318"
                           xFract="0.81833088"
                           y3="7.34152"
                           yFract="0.81843072"
                           z3="6.31971"
                           zFract="0.24911312"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98204"
                           xFract="0.64486787"
                           y3="5.76328"
                           yFract="0.64248894"
                           z3="8.21948"
                           zFract="0.34911651"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2699"
                           xFract="0.64474255"
                           y3="8.00735"
                           yFract="0.89265728"
                           z3="8.38014"
                           zFract="0.34922758"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52588"
                           xFract="0.88975298"
                           y3="5.78154"
                           yFract="0.64452456"
                           z3="8.47863"
                           zFract="0.35396455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85604"
                           xFract="0.89384595"
                           y3="8.02328"
                           yFract="0.89443315"
                           z3="8.51478"
                           zFract="0.34808686"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41566"
                           xFract="0.2247257"
                           y3="1.89889"
                           yFract="0.21168776"
                           z3="8.56908"
                           zFract="0.39100133"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.11221"
                           xFract="0.4853037"
                           y3="1.90038"
                           yFract="0.21185386"
                           z3="8.73426"
                           zFract="0.39100608"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.45581"
                           xFract="0.48527435"
                           y3="4.23975"
                           yFract="0.47264622"
                           z3="8.89802"
                           zFract="0.39094332"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.10395"
                           xFract="0.22478013"
                           y3="6.57749"
                           yFract="0.73325686"
                           z3="8.89765"
                           zFract="0.3909224"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.6689"
                           xFract="0.47696906"
                           y3="6.50097"
                           yFract="0.72472643"
                           z3="9.08161"
                           zFract="0.39232264"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.91913"
                           xFract="0.4767658"
                           y3="8.68094"
                           yFract="0.96774891"
                           z3="9.23728"
                           zFract="0.39241407"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.62736"
                           xFract="0.72267481"
                           y3="2.00401"
                           yFract="0.22340651"
                           z3="8.90086"
                           zFract="0.39143063"/>
                     <atom elementType="H"
                           id="a72"
                           x3="11.24304"
                           xFract="0.97552274"
                           y3="2.00393"
                           yFract="0.22339759"
                           z3="9.06141"
                           zFract="0.39145306"/>
                     <atom elementType="H"
                           id="a73"
                           x3="12.40631"
                           xFract="0.96384821"
                           y3="4.2391"
                           yFract="0.47257375"
                           z3="9.2014"
                           zFract="0.39096392"/>
                     <atom elementType="H"
                           id="a74"
                           x3="11.18163"
                           xFract="0.7199359"
                           y3="6.49962"
                           yFract="0.72457593"
                           z3="9.2368"
                           zFract="0.39239153"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.75024"
                           xFract="0.96393461"
                           y3="6.57696"
                           yFract="0.73319777"
                           z3="9.36623"
                           zFract="0.39095318"/>
                     <atom elementType="H"
                           id="a76"
                           x3="15.0927"
                           xFract="0.97547436"
                           y3="8.70601"
                           yFract="0.97054371"
                           z3="9.53373"
                           zFract="0.3914213"/>
                     <atom elementType="Br"
                           id="a77"
                           x3="4.66797"
                           xFract="0.21871392"
                           y3="4.18708"
                           yFract="0.46677458"
                           z3="10.19459"
                           zFract="0.46020837"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                  <formula concise="H12BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
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                           z3="5.48984"
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                           y3="0.60425"
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                           z3="5.52754"
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                           yFract="0.31913416"
                           z3="5.75016"
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                           yFract="0.13769085"
                           z3="7.84622"
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                           yFract="0.39199732"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a71" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12BrCu64">
                     <atomArray count="12 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06412"
                           xFract="0.06904866"
                           y3="0.60892"
                           yFract="0.06788224"
                           z3="5.37108"
                           zFract="0.24915673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38076"
                           xFract="0.07081073"
                           y3="2.8691"
                           yFract="0.31984651"
                           z3="5.48915"
                           zFract="0.24714975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64575"
                           xFract="0.31886615"
                           y3="0.60414"
                           yFract="0.06734937"
                           z3="5.52704"
                           zFract="0.24906884"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93488"
                           xFract="0.31808505"
                           y3="2.86223"
                           yFract="0.31908065"
                           z3="5.75056"
                           zFract="0.25211665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21961"
                           xFract="0.14384258"
                           y3="1.27343"
                           yFract="0.14196164"
                           z3="7.56342"
                           zFract="0.34808068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50735"
                           xFract="0.14383116"
                           y3="3.51524"
                           yFract="0.39187803"
                           z3="7.92009"
                           zFract="0.35743766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81244"
                           xFract="0.39654914"
                           y3="1.23612"
                           yFract="0.13780233"
                           z3="7.84636"
                           zFract="0.35400185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09704"
                           xFract="0.3941179"
                           y3="3.51604"
                           yFract="0.39196722"
                           z3="8.07708"
                           zFract="0.35736576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64764"
                           xFract="0.07011009"
                           y3="5.08701"
                           yFract="0.56709854"
                           z3="5.74925"
                           zFract="0.25205361"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9308"
                           xFract="0.07067327"
                           y3="7.3105"
                           yFract="0.81497262"
                           z3="5.80303"
                           zFract="0.24717326"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21205"
                           xFract="0.31801368"
                           y3="5.08672"
                           yFract="0.56706621"
                           z3="5.9067"
                           zFract="0.25207816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51695"
                           xFract="0.31890025"
                           y3="7.34223"
                           yFract="0.81850987"
                           z3="6.00299"
                           zFract="0.24908594"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79795"
                           xFract="0.14390684"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.07683"
                           zFract="0.35735408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09716"
                           xFract="0.14379025"
                           y3="8.02413"
                           yFract="0.89452791"
                           z3="8.04028"
                           zFract="0.3481013"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42515"
                           xFract="0.3966511"
                           y3="5.7823"
                           yFract="0.64460929"
                           z3="8.16753"
                           zFract="0.35401326"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68239"
                           xFract="0.39456935"
                           y3="8.0083"
                           yFract="0.89276318"
                           z3="8.21856"
                           zFract="0.34907385"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23875"
                           xFract="0.56955505"
                           y3="0.60346"
                           yFract="0.06727356"
                           z3="5.6865"
                           zFract="0.24910631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50118"
                           xFract="0.56586925"
                           y3="2.86738"
                           yFract="0.31965477"
                           z3="5.80359"
                           zFract="0.24720331"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82056"
                           xFract="0.81888738"
                           y3="0.60773"
                           yFract="0.06774958"
                           z3="5.84498"
                           zFract="0.24912161"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11057"
                           xFract="0.81896934"
                           y3="2.85181"
                           yFract="0.31791903"
                           z3="6.00356"
                           zFract="0.24912839"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41915"
                           xFract="0.64644924"
                           y3="1.27351"
                           yFract="0.14197056"
                           z3="7.88164"
                           zFract="0.34808115"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70757"
                           xFract="0.64648411"
                           y3="3.51567"
                           yFract="0.39192597"
                           z3="8.04048"
                           zFract="0.34810798"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98217"
                           xFract="0.89412518"
                           y3="1.2749"
                           yFract="0.14212552"
                           z3="8.18877"
                           zFract="0.35516426"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26698"
                           xFract="0.89392216"
                           y3="3.51506"
                           yFract="0.39185797"
                           z3="8.19642"
                           zFract="0.3480763"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.8186"
                           xFract="0.56961811"
                           y3="5.09314"
                           yFract="0.56778191"
                           z3="6.00286"
                           zFract="0.24908011"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10379"
                           xFract="0.56911253"
                           y3="7.33941"
                           yFract="0.8181955"
                           z3="6.1022"
                           zFract="0.246304"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39214"
                           xFract="0.81839093"
                           y3="5.09309"
                           yFract="0.56777634"
                           z3="6.15983"
                           zFract="0.24905528"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68336"
                           xFract="0.81833218"
                           y3="7.34181"
                           yFract="0.81846305"
                           z3="6.31895"
                           zFract="0.24907629"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98166"
                           xFract="0.64477505"
                           y3="5.76429"
                           yFract="0.64260154"
                           z3="8.21803"
                           zFract="0.34904755"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26993"
                           xFract="0.64473101"
                           y3="8.00761"
                           yFract="0.89268626"
                           z3="8.37872"
                           zFract="0.34916011"/>
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                           y3="5.78136"
                           yFract="0.64450449"
                           z3="8.47857"
                           zFract="0.35396138"/>
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-130.98678970</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-130.95047495</array>
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                            dictRef="cc:e0"
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                            units="nonsi:electronvolt">-130.97468478</array>
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                            dictRef="v:efermi"
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                            units="nonsi:electronvolt">-1.5378</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1087426E-03</array>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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            </molecule>
         </module>
      </module>
   </module>
</module>
