<?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">2025-08-12T09:14:59.000</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>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        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"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        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="1.07769588"
                        xFract="0.06967963"
                        y3="0.62118939"
                        yFract="0.06925003"
                        z3="5.3847422"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3578852"
                        xFract="0.06972337"
                        y3="2.84886238"
                        yFract="0.31759043"
                        z3="5.53171148"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64681575"
                        xFract="0.31794536"
                        y3="0.62257673"
                        yFract="0.06940469"
                        z3="5.53218321"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92816378"
                        xFract="0.31807888"
                        y3="2.85064997"
                        yFract="0.31778971"
                        z3="5.68002931"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18149028"
                        xFract="0.14092329"
                        y3="1.25964425"
                        yFract="0.14042481"
                        z3="7.59456377"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52210567"
                        xFract="0.14294124"
                        y3="3.55695115"
                        yFract="0.39652798"
                        z3="7.74137539"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.83937598"
                        xFract="0.39673678"
                        y3="1.27962922"
                        yFract="0.14265273"
                        z3="7.74191199"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13105689"
                        xFract="0.39576325"
                        y3="3.54562487"
                        yFract="0.39526533"
                        z3="7.83658669"
                        zFract="0.34587903"/>
                  <atom elementType="Cu"
                        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="3.61607189"
                        xFract="0.06716578"
                        y3="5.08507934"
                        yFract="0.56688331"
                        z3="5.7170497"
                        zFract="0.25062969"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92070442"
                        xFract="0.06813919"
                        y3="7.33855989"
                        yFract="0.81810073"
                        z3="5.81817813"
                        zFract="0.24786976"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22011476"
                        xFract="0.31840457"
                        y3="5.09371948"
                        yFract="0.56784651"
                        z3="5.81836738"
                        zFract="0.24787835"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50782529"
                        xFract="0.3183095"
                        y3="7.33698454"
                        yFract="0.81792511"
                        z3="5.98216656"
                        zFract="0.24813921"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82331945"
                        xFract="0.14511039"
                        y3="5.78294778"
                        yFract="0.6446815"
                        z3="7.84924966"
                        zFract="0.346513"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08033104"
                        xFract="0.14354048"
                        y3="7.99933316"
                        yFract="0.89176356"
                        z3="8.01482649"
                        zFract="0.34699115"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37163523"
                        xFract="0.39228494"
                        y3="5.76777076"
                        yFract="0.64298957"
                        z3="8.01460334"
                        zFract="0.34698151"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.64707537"
                        xFract="0.39185041"
                        y3="7.99578937"
                        yFract="0.8913685"
                        z3="8.12739169"
                        zFract="0.3448981"/>
                  <atom elementType="Cu"
                        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"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        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"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21202189"
                        xFract="0.56716578"
                        y3="0.59995934"
                        yFract="0.06688331"
                        z3="5.7170497"
                        zFract="0.25062969"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51665442"
                        xFract="0.56813919"
                        y3="2.85343989"
                        yFract="0.31810073"
                        z3="5.81817813"
                        zFract="0.24786976"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81606476"
                        xFract="0.81840457"
                        y3="0.60859948"
                        yFract="0.06784651"
                        z3="5.81836738"
                        zFract="0.24787835"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10377529"
                        xFract="0.8183095"
                        y3="2.85186454"
                        yFract="0.31792511"
                        z3="5.98216656"
                        zFract="0.24813921"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41926945"
                        xFract="0.64511039"
                        y3="1.29782778"
                        yFract="0.1446815"
                        z3="7.84924966"
                        zFract="0.346513"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67628104"
                        xFract="0.64354048"
                        y3="3.51421316"
                        yFract="0.39176356"
                        z3="8.01482649"
                        zFract="0.34699115"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96758523"
                        xFract="0.89228494"
                        y3="1.28265076"
                        yFract="0.14298957"
                        z3="8.01460334"
                        zFract="0.34698151"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24302537"
                        xFract="0.89185041"
                        y3="3.51066937"
                        yFract="0.3913685"
                        z3="8.12739169"
                        zFract="0.3448981"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.82680188"
                        xFract="0.56967963"
                        y3="5.10630939"
                        yFract="0.56925003"
                        z3="6.0178502"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.1069912"
                        xFract="0.56972337"
                        y3="7.33398238"
                        yFract="0.81759043"
                        z3="6.16481948"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39592175"
                        xFract="0.81794536"
                        y3="5.10769673"
                        yFract="0.56940469"
                        z3="6.16529121"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67726978"
                        xFract="0.81807888"
                        y3="7.33576997"
                        yFract="0.81778971"
                        z3="6.31313731"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.93059628"
                        xFract="0.64092329"
                        y3="5.74476425"
                        yFract="0.64042481"
                        z3="8.22767177"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27121167"
                        xFract="0.64294124"
                        y3="8.04207115"
                        yFract="0.89652798"
                        z3="8.37448339"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58848198"
                        xFract="0.89673678"
                        y3="5.76474922"
                        yFract="0.64265273"
                        z3="8.37501999"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88016289"
                        xFract="0.89576325"
                        y3="8.03074487"
                        yFract="0.89526533"
                        z3="8.46969469"
                        zFract="0.34587903"/>
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                        id="a65"
                        x3="4.78920715"
                        xFract="0.30931989"
                        y3="2.76649557"
                        yFract="0.3084082"
                        z3="10.04826921"
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
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                  <bond atomRefs2="a10 a14" order="S"/>
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                  <bond atomRefs2="a10 a25" order="S"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.82680188"
                        xFract="0.56967963"
                        y3="5.1063094"
                        yFract="0.56925003"
                        z3="6.0178501"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10699116"
                        xFract="0.56972337"
                        y3="7.33398239"
                        yFract="0.81759043"
                        z3="6.16481954"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.3959218"
                        xFract="0.81794537"
                        y3="5.10769672"
                        yFract="0.56940469"
                        z3="6.16529113"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67726978"
                        xFract="0.81807888"
                        y3="7.33577"
                        yFract="0.81778971"
                        z3="6.31313737"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.93059634"
                        xFract="0.64092329"
                        y3="5.74476427"
                        yFract="0.64042481"
                        z3="8.22767169"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27121167"
                        xFract="0.64294124"
                        y3="8.04207111"
                        yFract="0.89652798"
                        z3="8.3744833"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58848197"
                        xFract="0.89673678"
                        y3="5.76474921"
                        yFract="0.64265273"
                        z3="8.37502005"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88016292"
                        xFract="0.89576325"
                        y3="8.03074487"
                        yFract="0.89526533"
                        z3="8.46969463"
                        zFract="0.34587903"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="4.78920722"
                        xFract="0.30931989"
                        y3="2.76649562"
                        yFract="0.3084082"
                        z3="10.04826917"
                        zFract="0.45533211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" 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="a36 a51" 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 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" 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 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" 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 a59" order="S"/>
                  <bond atomRefs2="a58 a61" 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 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="BrCu64">
                  <atomArray count="1 64" elementType="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">711.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 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>
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                           z3="1.43209"
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                           z3="1.43209"
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                           z3="1.59037"
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                           y3="2.18366"
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           z3="3.64797"
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                           z3="3.64797"
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                           z3="3.80624"
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                           z3="5.38474"
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                           y3="2.84886"
                           yFract="0.31759016"
                           z3="5.53171"
                           zFract="0.24925623"/>
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                           y3="0.62258"
                           yFract="0.06940505"
                           z3="5.53218"
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                           y3="2.85065"
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                           z3="5.68003"
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                           y3="1.25964"
                           yFract="0.14042434"
                           z3="7.59456"
                           zFract="0.34968194"/>
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                           y3="3.55695"
                           yFract="0.39652785"
                           z3="7.74138"
                           zFract="0.34889931"/>
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                           yFract="0.14265282"
                           z3="7.74191"
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                           z3="7.83659"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="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="1.07689"
                           xFract="0.06962724"
                           y3="0.62073"
                           yFract="0.06919882"
                           z3="5.38365"
                           zFract="0.24969283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35822"
                           xFract="0.06974643"
                           y3="2.84903"
                           yFract="0.31760912"
                           z3="5.53245"
                           zFract="0.24928989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64713"
                           xFract="0.31796389"
                           y3="0.62279"
                           yFract="0.06942847"
                           z3="5.5329"
                           zFract="0.24931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92829"
                           xFract="0.31808664"
                           y3="2.85073"
                           yFract="0.31779863"
                           z3="5.6800"
                           zFract="0.248828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1828"
                           xFract="0.14100682"
                           y3="1.26042"
                           yFract="0.14051129"
                           z3="7.59286"
                           zFract="0.3495967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52128"
                           xFract="0.14297311"
                           y3="3.55494"
                           yFract="0.39630378"
                           z3="7.74328"
                           zFract="0.34899464"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83725"
                           xFract="0.39651624"
                           y3="1.2799"
                           yFract="0.14268292"
                           z3="7.74381"
                           zFract="0.34902195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13007"
                           xFract="0.39569922"
                           y3="3.54506"
                           yFract="0.39520236"
                           z3="7.83985"
                           zFract="0.34603668"/>
                     <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="3.61712"
                           xFract="0.0672715"
                           y3="5.0850"
                           yFract="0.56687446"
                           z3="5.71559"
                           zFract="0.25055797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92099"
                           xFract="0.06816734"
                           y3="7.33855"
                           yFract="0.81809963"
                           z3="5.8183"
                           zFract="0.2478747"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22005"
                           xFract="0.31842105"
                           y3="5.09331"
                           yFract="0.56780086"
                           z3="5.81901"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50767"
                           xFract="0.31829863"
                           y3="7.33691"
                           yFract="0.8179168"
                           z3="5.98156"
                           zFract="0.24811118"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82273"
                           xFract="0.14499831"
                           y3="5.78394"
                           yFract="0.64479211"
                           z3="7.84906"
                           zFract="0.3465041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0806"
                           xFract="0.14354555"
                           y3="7.99971"
                           yFract="0.89180557"
                           z3="8.01503"
                           zFract="0.34699934"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37246"
                           xFract="0.39234361"
                           y3="5.76815"
                           yFract="0.64303185"
                           z3="8.01448"
                           zFract="0.34697268"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64841"
                           xFract="0.39194829"
                           y3="7.99635"
                           yFract="0.891431"
                           z3="8.12928"
                           zFract="0.34498235"/>
                     <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="6.21246"
                           xFract="0.56715367"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.71559"
                           zFract="0.25055796"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51627"
                           xFract="0.56809314"
                           y3="2.8536"
                           yFract="0.31811858"
                           z3="5.81883"
                           zFract="0.24790134"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81618"
                           xFract="0.8184018"
                           y3="0.60885"
                           yFract="0.06787444"
                           z3="5.81848"
                           zFract="0.24788291"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81829863"
                           y3="2.85179"
                           yFract="0.3179168"
                           z3="5.98156"
                           zFract="0.24811118"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41984"
                           xFract="0.6452215"
                           y3="1.29682"
                           yFract="0.14456915"
                           z3="7.84906"
                           zFract="0.34650409"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6770"
                           xFract="0.64358017"
                           y3="3.51475"
                           yFract="0.39182341"
                           z3="8.01469"
                           zFract="0.34698174"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96805"
                           xFract="0.89232658"
                           y3="1.28271"
                           yFract="0.14299617"
                           z3="8.01482"
                           zFract="0.34699029"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24418"
                           xFract="0.89191312"
                           y3="3.51155"
                           yFract="0.39146667"
                           z3="8.12928"
                           zFract="0.34498233"/>
                     <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="8.82602"
                           xFract="0.569629"
                           y3="5.10586"
                           yFract="0.56919993"
                           z3="6.01688"
                           zFract="0.24969849"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10678"
                           xFract="0.56970475"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.16497"
                           zFract="0.24926407"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39578"
                           xFract="0.81794036"
                           y3="5.10754"
                           yFract="0.56938722"
                           z3="6.16542"
                           zFract="0.24928421"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67735"
                           xFract="0.8180833"
                           y3="7.33583"
                           yFract="0.8177964"
                           z3="6.31346"
                           zFract="0.24884476"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9329"
                           xFract="0.64107125"
                           y3="5.74611"
                           yFract="0.64057483"
                           z3="8.22671"
                           zFract="0.34962787"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27113"
                           xFract="0.64308001"
                           y3="8.03943"
                           yFract="0.89623355"
                           z3="8.37362"
                           zFract="0.34886304"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58619"
                           xFract="0.89644688"
                           y3="5.76598"
                           yFract="0.64278994"
                           z3="8.37414"
                           zFract="0.34888985"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87857"
                           xFract="0.89566008"
                           y3="8.02983"
                           yFract="0.89516334"
                           z3="8.47051"
                           zFract="0.3459236"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.78911"
                           xFract="0.30931303"
                           y3="2.76645"
                           yFract="0.30840312"
                           z3="10.0420"
                           zFract="0.45503688"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="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.4">
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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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                           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="1.07448"
                           xFract="0.06947091"
                           y3="0.61935"
                           yFract="0.06904498"
                           z3="5.38036"
                           zFract="0.24954696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35923"
                           xFract="0.06981518"
                           y3="2.84955"
                           yFract="0.31766709"
                           z3="5.53465"
                           zFract="0.24938983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64806"
                           xFract="0.3180177"
                           y3="0.62344"
                           yFract="0.06950093"
                           z3="5.53505"
                           zFract="0.24940761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92866"
                           xFract="0.31810852"
                           y3="2.85098"
                           yFract="0.3178265"
                           z3="5.67992"
                           zFract="0.24882274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18672"
                           xFract="0.14125691"
                           y3="1.26274"
                           yFract="0.14076992"
                           z3="7.58774"
                           zFract="0.34934011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51881"
                           xFract="0.14306975"
                           y3="3.5489"
                           yFract="0.39563044"
                           z3="7.74899"
                           zFract="0.34928108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83089"
                           xFract="0.39585591"
                           y3="1.28072"
                           yFract="0.14277433"
                           z3="7.74951"
                           zFract="0.34930769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1271"
                           xFract="0.39550597"
                           y3="3.54337"
                           yFract="0.39501396"
                           z3="7.84965"
                           zFract="0.34651014"/>
                     <atom elementType="Cu"
                           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"/>
                     <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"/>
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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="3.62027"
                           xFract="0.06758932"
                           y3="5.08476"
                           yFract="0.56684771"
                           z3="5.71121"
                           zFract="0.25034277"/>
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                           id="a26"
                           x3="4.92183"
                           xFract="0.06825132"
                           y3="7.3385"
                           yFract="0.81809405"
                           z3="5.81867"
                           zFract="0.2478898"/>
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                           id="a27"
                           x3="6.21987"
                           xFract="0.31847251"
                           y3="5.09207"
                           yFract="0.56766263"
                           z3="5.82095"
                           zFract="0.24800358"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5072"
                           xFract="0.31826652"
                           y3="7.33667"
                           yFract="0.81789005"
                           z3="5.97974"
                           zFract="0.24802713"/>
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                           id="a29"
                           x3="4.82095"
                           xFract="0.14466188"
                           y3="5.7869"
                           yFract="0.64512209"
                           z3="7.84849"
                           zFract="0.34647742"/>
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                           x3="6.08139"
                           xFract="0.14355806"
                           y3="8.00086"
                           yFract="0.89193377"
                           z3="8.01565"
                           zFract="0.34702437"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37495"
                           xFract="0.39252155"
                           y3="5.76928"
                           yFract="0.64315782"
                           z3="8.01412"
                           zFract="0.34694664"/>
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                           id="a32"
                           x3="8.65241"
                           xFract="0.39224166"
                           y3="7.99803"
                           yFract="0.89161828"
                           z3="8.13494"
                           zFract="0.34523486"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           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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                           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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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <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="1.05999"
                           xFract="0.06852893"
                           y3="0.61109"
                           yFract="0.06812415"
                           z3="5.36066"
                           zFract="0.24867372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3653"
                           xFract="0.07022923"
                           y3="2.85266"
                           yFract="0.31801379"
                           z3="5.54787"
                           zFract="0.24999044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65367"
                           xFract="0.31834341"
                           y3="0.62734"
                           yFract="0.0699357"
                           z3="5.54792"
                           zFract="0.24999172"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93088"
                           xFract="0.31824093"
                           y3="2.85246"
                           yFract="0.31799149"
                           z3="5.67941"
                           zFract="0.24878982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21026"
                           xFract="0.1427594"
                           y3="1.27666"
                           yFract="0.14232172"
                           z3="7.55705"
                           zFract="0.34780192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50399"
                           xFract="0.14364852"
                           y3="3.51268"
                           yFract="0.39159264"
                           z3="7.78324"
                           zFract="0.35099921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7927"
                           xFract="0.39189219"
                           y3="1.28562"
                           yFract="0.14332058"
                           z3="7.78369"
                           zFract="0.35102127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10929"
                           xFract="0.39434802"
                           y3="3.53322"
                           yFract="0.39388244"
                           z3="7.90841"
                           zFract="0.349349"/>
                     <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="3.63917"
                           xFract="0.0694968"
                           y3="5.08331"
                           yFract="0.56668606"
                           z3="5.68493"
                           zFract="0.24905156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92689"
                           xFract="0.06875488"
                           y3="7.33824"
                           yFract="0.81806507"
                           z3="5.82091"
                           zFract="0.24798125"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21875"
                           xFract="0.3187774"
                           y3="5.08463"
                           yFract="0.56683322"
                           z3="5.83256"
                           zFract="0.24856664"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50441"
                           xFract="0.31807457"
                           y3="7.33527"
                           yFract="0.81773397"
                           z3="5.96881"
                           zFract="0.24752217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81027"
                           xFract="0.14264216"
                           y3="5.80468"
                           yFract="0.6471042"
                           z3="7.84509"
                           zFract="0.34631823"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08614"
                           xFract="0.14363627"
                           y3="8.00772"
                           yFract="0.89269852"
                           z3="8.01935"
                           zFract="0.34717366"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38986"
                           xFract="0.39358632"
                           y3="5.77606"
                           yFract="0.64391365"
                           z3="8.01193"
                           zFract="0.34678903"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6764"
                           xFract="0.39399922"
                           y3="8.00814"
                           yFract="0.89274534"
                           z3="8.16889"
                           zFract="0.34674948"/>
                     <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="6.22163"
                           xFract="0.56690059"
                           y3="0.62146"
                           yFract="0.0692802"
                           z3="5.6849"
                           zFract="0.24905021"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50822"
                           xFract="0.56712729"
                           y3="2.85698"
                           yFract="0.31849538"
                           z3="5.83259"
                           zFract="0.2485677"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81859"
                           xFract="0.81834267"
                           y3="0.61411"
                           yFract="0.06846082"
                           z3="5.82091"
                           zFract="0.24798174"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1003"
                           xFract="0.81806322"
                           y3="2.85025"
                           yFract="0.31774512"
                           z3="5.96883"
                           zFract="0.24752312"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43178"
                           xFract="0.64755516"
                           y3="1.27558"
                           yFract="0.14220132"
                           z3="7.84505"
                           zFract="0.34631604"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6922"
                           xFract="0.64442085"
                           y3="3.52607"
                           yFract="0.39308536"
                           z3="8.01189"
                           zFract="0.34678696"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9778"
                           xFract="0.89320131"
                           y3="1.28393"
                           yFract="0.14313218"
                           z3="8.01939"
                           zFract="0.34717559"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26835"
                           xFract="0.89322606"
                           y3="3.52998"
                           yFract="0.39352124"
                           z3="8.16893"
                           zFract="0.34675129"/>
                     <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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="BrCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.7">
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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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                           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"/>
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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"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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"/>
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                           id="a9"
                           x3="1.06337"
                           xFract="0.06874848"
                           y3="0.61302"
                           yFract="0.06833931"
                           z3="5.36526"
                           zFract="0.24887763"/>
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                           id="a10"
                           x3="2.36388"
                           xFract="0.07013251"
                           y3="2.85193"
                           yFract="0.31793241"
                           z3="5.54479"
                           zFract="0.24985054"/>
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                           x3="3.65236"
                           xFract="0.31826732"
                           y3="0.62643"
                           yFract="0.06983425"
                           z3="5.54492"
                           zFract="0.24985557"/>
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                           id="a12"
                           x3="4.93036"
                           xFract="0.31820954"
                           y3="2.85212"
                           yFract="0.31795359"
                           z3="5.67953"
                           zFract="0.24879755"/>
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                           x3="2.20477"
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                           y3="1.27341"
                           yFract="0.14195941"
                           z3="7.56422"
                           zFract="0.34816125"/>
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                           xFract="0.14351319"
                           y3="3.52114"
                           yFract="0.39253576"
                           z3="7.77524"
                           zFract="0.3505979"/>
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                           x3="4.80162"
                           xFract="0.39281775"
                           y3="1.28448"
                           yFract="0.14319349"
                           z3="7.77571"
                           zFract="0.35062119"/>
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                           x3="6.11345"
                           xFract="0.39461854"
                           y3="3.53559"
                           yFract="0.39414664"
                           z3="7.89469"
                           zFract="0.34868614"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="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="1.06258"
                           xFract="0.06869044"
                           y3="0.61269"
                           yFract="0.06830252"
                           z3="5.3634"
                           zFract="0.24879277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36371"
                           xFract="0.07000112"
                           y3="2.8540"
                           yFract="0.31816317"
                           z3="5.54593"
                           zFract="0.24990132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65394"
                           xFract="0.31848224"
                           y3="0.62531"
                           yFract="0.06970939"
                           z3="5.54611"
                           zFract="0.24990899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93119"
                           xFract="0.3182609"
                           y3="2.85264"
                           yFract="0.31801156"
                           z3="5.68343"
                           zFract="0.24897817"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20363"
                           xFract="0.14233397"
                           y3="1.27278"
                           yFract="0.14188918"
                           z3="7.55833"
                           zFract="0.34788788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50075"
                           xFract="0.14264952"
                           y3="3.52503"
                           yFract="0.39296942"
                           z3="7.77403"
                           zFract="0.35055369"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80176"
                           xFract="0.39326775"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.77446"
                           zFract="0.35057497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11731"
                           xFract="0.39486394"
                           y3="3.53789"
                           yFract="0.39440305"
                           z3="7.8976"
                           zFract="0.34880837"/>
                     <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="3.63511"
                           xFract="0.06915765"
                           y3="5.08235"
                           yFract="0.56657904"
                           z3="5.69331"
                           zFract="0.24946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9251"
                           xFract="0.06855575"
                           y3="7.33871"
                           yFract="0.81811746"
                           z3="5.82169"
                           zFract="0.24802241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21872"
                           xFract="0.31882225"
                           y3="5.08377"
                           yFract="0.56673734"
                           z3="5.83475"
                           zFract="0.24867143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50672"
                           xFract="0.31820902"
                           y3="7.33687"
                           yFract="0.81791234"
                           z3="5.97399"
                           zFract="0.24775707"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80929"
                           xFract="0.14270958"
                           y3="5.80176"
                           yFract="0.64677868"
                           z3="7.84404"
                           zFract="0.34627643"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08663"
                           xFract="0.14365254"
                           y3="8.00828"
                           yFract="0.89276095"
                           z3="8.01824"
                           zFract="0.34711898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3895"
                           xFract="0.39356374"
                           y3="5.77584"
                           yFract="0.64388913"
                           z3="8.01127"
                           zFract="0.34675932"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67207"
                           xFract="0.39369006"
                           y3="8.00617"
                           yFract="0.89252573"
                           z3="8.16475"
                           zFract="0.34657007"/>
                     <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="6.21872"
                           xFract="0.56678922"
                           y3="0.6184"
                           yFract="0.06893907"
                           z3="5.69331"
                           zFract="0.24946025"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50735"
                           xFract="0.56701932"
                           y3="2.85741"
                           yFract="0.31854332"
                           z3="5.83471"
                           zFract="0.24866945"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81815"
                           xFract="0.81839454"
                           y3="0.61241"
                           yFract="0.06827131"
                           z3="5.82168"
                           zFract="0.24802216"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10288"
                           xFract="0.81824931"
                           y3="2.85139"
                           yFract="0.31787221"
                           z3="5.9740"
                           zFract="0.24775754"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42874"
                           xFract="0.64722632"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="7.84409"
                           zFract="0.3462785"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69192"
                           xFract="0.64440767"
                           y3="3.52582"
                           yFract="0.39305749"
                           z3="8.01131"
                           zFract="0.34676084"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97854"
                           xFract="0.89326118"
                           y3="1.28414"
                           yFract="0.14315559"
                           z3="8.01818"
                           zFract="0.34711605"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26444"
                           xFract="0.89299804"
                           y3="3.52728"
                           yFract="0.39322025"
                           z3="8.16471"
                           zFract="0.34656811"/>
                     <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="8.81202"
                           xFract="0.56871107"
                           y3="5.09802"
                           yFract="0.56832593"
                           z3="5.99944"
                           zFract="0.24892969"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10129"
                           xFract="0.56913186"
                           y3="7.33471"
                           yFract="0.81767155"
                           z3="6.16542"
                           zFract="0.24929986"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39342"
                           xFract="0.817986"
                           y3="5.10261"
                           yFract="0.56883762"
                           z3="6.16547"
                           zFract="0.24930161"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68003"
                           xFract="0.81824518"
                           y3="7.33758"
                           yFract="0.81799149"
                           z3="6.31633"
                           zFract="0.24896943"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97259"
                           xFract="0.64361787"
                           y3="5.76934"
                           yFract="0.64316451"
                           z3="8.20709"
                           zFract="0.34854947"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26774"
                           xFract="0.64512072"
                           y3="7.99678"
                           yFract="0.89147893"
                           z3="8.35588"
                           zFract="0.34810762"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54828"
                           xFract="0.89178777"
                           y3="5.78389"
                           yFract="0.64478654"
                           z3="8.35614"
                           zFract="0.34812063"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8501"
                           xFract="0.89381097"
                           y3="8.01357"
                           yFract="0.89335068"
                           z3="8.48643"
                           zFract="0.34678352"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.78601"
                           xFract="0.30913276"
                           y3="2.7643"
                           yFract="0.30816344"
                           z3="9.92511"
                           zFract="0.4495381"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a41" order="S"/>
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                     <bond atomRefs2="a7 a37" order="S"/>
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                     <bond atomRefs2="a8 a38" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="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.9">
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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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                  <atomArray>
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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"
                           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="1.06021"
                           xFract="0.06851743"
                           y3="0.61168"
                           yFract="0.06818993"
                           z3="5.35782"
                           zFract="0.2485382"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3632"
                           xFract="0.06960753"
                           y3="2.8602"
                           yFract="0.31885435"
                           z3="5.54937"
                           zFract="0.25005463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65869"
                           xFract="0.31912854"
                           y3="0.62194"
                           yFract="0.06933371"
                           z3="5.54971"
                           zFract="0.25007065"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93367"
                           xFract="0.31841344"
                           y3="2.85421"
                           yFract="0.31818658"
                           z3="5.69516"
                           zFract="0.24952145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20022"
                           xFract="0.14210819"
                           y3="1.27091"
                           yFract="0.14168071"
                           z3="7.54067"
                           zFract="0.34706818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48064"
                           xFract="0.14005755"
                           y3="3.5367"
                           yFract="0.39427039"
                           z3="7.77038"
                           zFract="0.35042013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80217"
                           xFract="0.3946157"
                           y3="1.25306"
                           yFract="0.1396908"
                           z3="7.7707"
                           zFract="0.35043585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12888"
                           xFract="0.39559974"
                           y3="3.54478"
                           yFract="0.39517114"
                           z3="7.90633"
                           zFract="0.34917509"/>
                     <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="3.63616"
                           xFract="0.06947461"
                           y3="5.07847"
                           yFract="0.5661465"
                           z3="5.70005"
                           zFract="0.24978123"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92328"
                           xFract="0.06831152"
                           y3="7.33994"
                           yFract="0.81825458"
                           z3="5.82561"
                           zFract="0.24821043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21783"
                           xFract="0.31916992"
                           y3="5.07596"
                           yFract="0.56586669"
                           z3="5.84943"
                           zFract="0.24937919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51171"
                           xFract="0.3184798"
                           y3="7.34068"
                           yFract="0.81833708"
                           z3="5.98187"
                           zFract="0.24810785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79886"
                           xFract="0.1414959"
                           y3="5.80546"
                           yFract="0.64719116"
                           z3="7.83851"
                           zFract="0.34603961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09142"
                           xFract="0.14375405"
                           y3="8.01479"
                           yFract="0.89348668"
                           z3="8.01749"
                           zFract="0.34705892"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39886"
                           xFract="0.39424195"
                           y3="5.77992"
                           yFract="0.64434396"
                           z3="8.00776"
                           zFract="0.34656"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6759"
                           xFract="0.39399642"
                           y3="8.00732"
                           yFract="0.89265393"
                           z3="8.17611"
                           zFract="0.34709272"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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="6.2155"
                           xFract="0.56630304"
                           y3="0.62155"
                           yFract="0.06929023"
                           z3="5.70011"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" 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"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <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="1.06306"
                           xFract="0.06868908"
                           y3="0.61355"
                           yFract="0.06839839"
                           z3="5.35134"
                           zFract="0.24822132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36387"
                           xFract="0.06980113"
                           y3="2.85788"
                           yFract="0.31859571"
                           z3="5.54223"
                           zFract="0.24971992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65678"
                           xFract="0.31884562"
                           y3="0.62371"
                           yFract="0.06953103"
                           z3="5.54276"
                           zFract="0.24974552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92942"
                           xFract="0.318137"
                           y3="2.85179"
                           yFract="0.3179168"
                           z3="5.70496"
                           zFract="0.24999982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19654"
                           xFract="0.14185964"
                           y3="1.26898"
                           yFract="0.14146556"
                           z3="7.53384"
                           zFract="0.34675999"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47982"
                           xFract="0.13967897"
                           y3="3.54209"
                           yFract="0.39487126"
                           z3="7.76329"
                           zFract="0.3500792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80633"
                           xFract="0.39521496"
                           y3="1.24951"
                           yFract="0.13929505"
                           z3="7.76357"
                           zFract="0.3500936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13815"
                           xFract="0.3961954"
                           y3="3.55019"
                           yFract="0.39577425"
                           z3="7.90484"
                           zFract="0.34906905"/>
                     <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="3.63501"
                           xFract="0.06928793"
                           y3="5.07983"
                           yFract="0.56629811"
                           z3="5.69742"
                           zFract="0.24965828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92541"
                           xFract="0.06859405"
                           y3="7.33856"
                           yFract="0.81810074"
                           z3="5.82555"
                           zFract="0.24820376"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21769"
                           xFract="0.31877766"
                           y3="5.08278"
                           yFract="0.56662698"
                           z3="5.84958"
                           zFract="0.24937528"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51009"
                           xFract="0.31825157"
                           y3="7.34197"
                           yFract="0.81848089"
                           z3="5.98482"
                           zFract="0.24824946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80035"
                           xFract="0.14145446"
                           y3="5.8088"
                           yFract="0.6475635"
                           z3="7.84187"
                           zFract="0.34618815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09071"
                           xFract="0.14380093"
                           y3="8.01271"
                           yFract="0.89325481"
                           z3="8.01677"
                           zFract="0.3470305"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40128"
                           xFract="0.39409327"
                           y3="5.78681"
                           yFract="0.64511206"
                           z3="8.01004"
                           zFract="0.34664901"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6707"
                           xFract="0.39387082"
                           y3="8.00053"
                           yFract="0.89189698"
                           z3="8.18014"
                           zFract="0.34730907"/>
                     <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="6.21633"
                           xFract="0.56648545"
                           y3="0.61971"
                           yFract="0.06908511"
                           z3="5.69754"
                           zFract="0.2496644"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5056"
                           xFract="0.56684183"
                           y3="2.85756"
                           yFract="0.31856004"
                           z3="5.84946"
                           zFract="0.2493697"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81799"
                           xFract="0.81833242"
                           y3="0.61325"
                           yFract="0.06836495"
                           z3="5.82571"
                           zFract="0.24821123"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10862"
                           xFract="0.81875863"
                           y3="2.85221"
                           yFract="0.31796362"
                           z3="5.98457"
                           zFract="0.24823798"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43023"
                           xFract="0.6479612"
                           y3="1.26557"
                           yFract="0.14108541"
                           z3="7.8418"
                           zFract="0.346184"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70718"
                           xFract="0.64560067"
                           y3="3.5309"
                           yFract="0.3936238"
                           z3="8.00978"
                           zFract="0.34663618"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98429"
                           xFract="0.8937226"
                           y3="1.28584"
                           yFract="0.14334511"
                           z3="8.01657"
                           zFract="0.34702071"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25869"
                           xFract="0.89230728"
                           y3="3.52971"
                           yFract="0.39349114"
                           z3="8.18017"
                           zFract="0.34730958"/>
                     <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="8.81185"
                           xFract="0.56866187"
                           y3="5.09861"
                           yFract="0.5683917"
                           z3="5.99161"
                           zFract="0.24856002"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0971"
                           xFract="0.5686241"
                           y3="7.33656"
                           yFract="0.81787778"
                           z3="6.15347"
                           zFract="0.24874542"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3924"
                           xFract="0.81811619"
                           y3="5.09849"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="BrCu64">
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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="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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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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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                           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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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06255"
                           xFract="0.06864978"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.35044"
                           zFract="0.24818066"/>
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                           x3="2.36251"
                           xFract="0.06962691"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.54133"
                           zFract="0.24968013"/>
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                           x3="3.65682"
                           xFract="0.31893389"
                           y3="0.62219"
                           yFract="0.06936158"
                           z3="5.54167"
                           zFract="0.24969655"/>
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                           x3="4.93087"
                           xFract="0.31823552"
                           y3="2.85254"
                           yFract="0.31800041"
                           z3="5.7053"
                           zFract="0.25001042"/>
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                           x3="2.19639"
                           xFract="0.14184236"
                           y3="1.26903"
                           yFract="0.14147113"
                           z3="7.53208"
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                           xFract="0.13970807"
                           y3="3.54268"
                           yFract="0.39493704"
                           z3="7.76076"
                           zFract="0.34995708"/>
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                           x3="4.80705"
                           xFract="0.39528234"
                           y3="1.24955"
                           yFract="0.13929951"
                           z3="7.76088"
                           zFract="0.34996463"/>
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                           x3="6.14034"
                           xFract="0.39633823"
                           y3="3.55143"
                           yFract="0.39591248"
                           z3="7.90369"
                           zFract="0.34900644"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.99343384"
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                           z3="5.69603"
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                           x3="4.92434"
                           xFract="0.06843842"
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="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="1.06172"
                           xFract="0.06858676"
                           y3="0.61306"
                           yFract="0.06834377"
                           z3="5.34897"
                           zFract="0.24811426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3603"
                           xFract="0.06934386"
                           y3="2.8599"
                           yFract="0.3188209"
                           z3="5.53986"
                           zFract="0.24961511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65688"
                           xFract="0.31907796"
                           y3="0.6197"
                           yFract="0.06908399"
                           z3="5.53989"
                           zFract="0.24961661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93323"
                           xFract="0.31839535"
                           y3="2.85377"
                           yFract="0.31813753"
                           z3="5.70586"
                           zFract="0.25002796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19613"
                           xFract="0.14181279"
                           y3="1.26911"
                           yFract="0.14148005"
                           z3="7.5292"
                           zFract="0.34654218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48151"
                           xFract="0.13975626"
                           y3="3.54364"
                           yFract="0.39504406"
                           z3="7.75662"
                           zFract="0.34975725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80823"
                           xFract="0.39539196"
                           y3="1.24963"
                           yFract="0.13930842"
                           z3="7.75649"
                           zFract="0.3497541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14392"
                           xFract="0.39657267"
                           y3="3.55344"
                           yFract="0.39613656"
                           z3="7.90181"
                           zFract="0.34890411"/>
                     <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="3.63563"
                           xFract="0.06926678"
                           y3="5.08129"
                           yFract="0.56646088"
                           z3="5.69376"
                           zFract="0.24948148"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92257"
                           xFract="0.06818291"
                           y3="7.34102"
                           yFract="0.81837498"
                           z3="5.82461"
                           zFract="0.24816353"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21933"
                           xFract="0.31894064"
                           y3="5.0827"
                           yFract="0.56661806"
                           z3="5.84689"
                           zFract="0.24924385"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51088"
                           xFract="0.31820632"
                           y3="7.34416"
                           yFract="0.81872503"
                           z3="5.98231"
                           zFract="0.24812518"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80325"
                           xFract="0.14174478"
                           y3="5.80862"
                           yFract="0.64754343"
                           z3="7.84561"
                           zFract="0.34635643"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08656"
                           xFract="0.14332036"
                           y3="8.01414"
                           yFract="0.89341422"
                           z3="8.01636"
                           zFract="0.34702075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40219"
                           xFract="0.39418068"
                           y3="5.78682"
                           yFract="0.64511317"
                           z3="8.01238"
                           zFract="0.3467567"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67162"
                           xFract="0.39390589"
                           y3="8.0015"
                           yFract="0.89200512"
                           z3="8.17731"
                           zFract="0.34717137"/>
                     <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="6.21822"
                           xFract="0.56669035"
                           y3="0.61931"
                           yFract="0.06904052"
                           z3="5.69366"
                           zFract="0.24947667"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50617"
                           xFract="0.56682418"
                           y3="2.85887"
                           yFract="0.31870608"
                           z3="5.84658"
                           zFract="0.24923008"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81856"
                           xFract="0.81859021"
                           y3="0.6096"
                           yFract="0.06795805"
                           z3="5.82454"
                           zFract="0.24816052"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11065"
                           xFract="0.8189432"
                           y3="2.85242"
                           yFract="0.31798703"
                           z3="5.98232"
                           zFract="0.24812568"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43103"
                           xFract="0.64786027"
                           y3="1.26878"
                           yFract="0.14144326"
                           z3="7.84524"
                           zFract="0.34633852"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70751"
                           xFract="0.64556816"
                           y3="3.53206"
                           yFract="0.39375312"
                           z3="8.01213"
                           zFract="0.34674409"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98334"
                           xFract="0.89385789"
                           y3="1.28175"
                           yFract="0.14288915"
                           z3="8.01644"
                           zFract="0.34702415"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2595"
                           xFract="0.89239446"
                           y3="3.52955"
                           yFract="0.39347331"
                           z3="8.1775"
                           zFract="0.34718162"/>
                     <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="8.80929"
                           xFract="0.5684866"
                           y3="5.09731"
                           yFract="0.56824678"
                           z3="5.99042"
                           zFract="0.24851347"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09411"
                           xFract="0.56820458"
                           y3="7.33891"
                           yFract="0.81813976"
                           z3="6.15219"
                           zFract="0.24868977"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39309"
                           xFract="0.81836892"
                           y3="5.09514"
                           yFract="0.56800487"
                           z3="6.15215"
                           zFract="0.24868701"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68379"
                           xFract="0.81848092"
                           y3="7.33988"
                           yFract="0.8182479"
                           z3="6.30235"
                           zFract="0.24829558"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97299"
                           xFract="0.64360212"
                           y3="5.77032"
                           yFract="0.64327376"
                           z3="8.18352"
                           zFract="0.34743536"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2647"
                           xFract="0.64477188"
                           y3="7.99777"
                           yFract="0.8915893"
                           z3="8.33376"
                           zFract="0.34707179"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54788"
                           xFract="0.89195179"
                           y3="5.78024"
                           yFract="0.64437964"
                           z3="8.33384"
                           zFract="0.34707645"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84764"
                           xFract="0.89364148"
                           y3="8.01234"
                           yFract="0.89321356"
                           z3="8.49252"
                           zFract="0.34707982"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.75625"
                           xFract="0.30737276"
                           y3="2.74419"
                           yFract="0.30592158"
                           z3="9.87215"
                           zFract="0.44716051"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="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.14">
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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"/>
                     <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"
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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"/>
                     <atom elementType="Cu"
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                           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="1.06101"
                           xFract="0.06853146"
                           y3="0.61282"
                           yFract="0.06831701"
                           z3="5.34907"
                           zFract="0.24812143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36096"
                           xFract="0.06941544"
                           y3="2.85976"
                           yFract="0.31880529"
                           z3="5.5393"
                           zFract="0.24958703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65707"
                           xFract="0.31905413"
                           y3="0.62046"
                           yFract="0.06916872"
                           z3="5.53916"
                           zFract="0.24958037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93396"
                           xFract="0.31843648"
                           y3="2.8543"
                           yFract="0.31819661"
                           z3="5.70372"
                           zFract="0.24992407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19655"
                           xFract="0.14183784"
                           y3="1.26939"
                           yFract="0.14151126"
                           z3="7.52661"
                           zFract="0.34641839"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48247"
                           xFract="0.13980852"
                           y3="3.54437"
                           yFract="0.39512544"
                           z3="7.75345"
                           zFract="0.34960379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80926"
                           xFract="0.39546598"
                           y3="1.25009"
                           yFract="0.1393597"
                           z3="7.75317"
                           zFract="0.34959382"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14431"
                           xFract="0.3965926"
                           y3="3.55376"
                           yFract="0.39617223"
                           z3="7.90159"
                           zFract="0.34889208"/>
                     <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"/>
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                           id="a25"
                           x3="3.63701"
                           xFract="0.0693602"
                           y3="5.08201"
                           yFract="0.56654114"
                           z3="5.69319"
                           zFract="0.24944942"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92287"
                           xFract="0.06824523"
                           y3="7.34042"
                           yFract="0.81830809"
                           z3="5.8245"
                           zFract="0.24815848"/>
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                           id="a27"
                           x3="6.21914"
                           xFract="0.31884342"
                           y3="5.08412"
                           yFract="0.56677636"
                           z3="5.84651"
                           zFract="0.24922411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50986"
                           xFract="0.3181316"
                           y3="7.34373"
                           yFract="0.81867709"
                           z3="5.98198"
                           zFract="0.24811328"/>
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                           id="a29"
                           x3="4.80402"
                           xFract="0.14184087"
                           y3="5.80823"
                           yFract="0.64749996"
                           z3="7.84536"
                           zFract="0.34634307"/>
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                           x3="6.08637"
                           xFract="0.14328533"
                           y3="8.01444"
                           yFract="0.89344767"
                           z3="8.01584"
                           zFract="0.34699628"/>
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                           x3="7.40221"
                           xFract="0.39414485"
                           y3="5.7875"
                           yFract="0.64518898"
                           z3="8.01266"
                           zFract="0.34676871"/>
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                           x3="8.6715"
                           xFract="0.39384042"
                           y3="8.00247"
                           yFract="0.89211325"
                           z3="8.17561"
                           zFract="0.34708994"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           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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                           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"/>
                     <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="6.21954"
                           xFract="0.5667863"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.69297"
                           zFract="0.24943938"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50715"
                           xFract="0.56694723"
                           y3="2.85836"
                           yFract="0.31864922"
                           z3="5.84626"
                           zFract="0.24921302"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81817"
                           xFract="0.81851253"
                           y3="0.61032"
                           yFract="0.06803831"
                           z3="5.82452"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" 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="a36 a51" 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 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <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="1.05891"
                           xFract="0.06837455"
                           y3="0.61199"
                           yFract="0.06822448"
                           z3="5.34846"
                           zFract="0.24810011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36453"
                           xFract="0.06973887"
                           y3="2.86015"
                           yFract="0.31884877"
                           z3="5.53442"
                           zFract="0.24934599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65895"
                           xFract="0.31907426"
                           y3="0.62337"
                           yFract="0.06949312"
                           z3="5.53395"
                           zFract="0.24932444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93743"
                           xFract="0.3186614"
                           y3="2.85629"
                           yFract="0.31841846"
                           z3="5.69436"
                           zFract="0.24946941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19796"
                           xFract="0.14192416"
                           y3="1.27029"
                           yFract="0.1416116"
                           z3="7.51897"
                           zFract="0.34605259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4857"
                           xFract="0.13992417"
                           y3="3.54791"
                           yFract="0.39552008"
                           z3="7.74127"
                           zFract="0.34901428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81375"
                           xFract="0.39585613"
                           y3="1.25088"
                           yFract="0.13944777"
                           z3="7.73996"
                           zFract="0.3489567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14363"
                           xFract="0.39651799"
                           y3="3.55392"
                           yFract="0.39619007"
                           z3="7.90018"
                           zFract="0.34882729"/>
                     <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="3.64011"
                           xFract="0.06958045"
                           y3="5.08344"
                           yFract="0.56670056"
                           z3="5.69032"
                           zFract="0.24930277"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92332"
                           xFract="0.06832705"
                           y3="7.33973"
                           yFract="0.81823117"
                           z3="5.82406"
                           zFract="0.24813759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21967"
                           xFract="0.31879802"
                           y3="5.08586"
                           yFract="0.56697034"
                           z3="5.84672"
                           zFract="0.24922957"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50822"
                           xFract="0.31801805"
                           y3="7.34292"
                           yFract="0.81858679"
                           z3="5.98179"
                           zFract="0.2481104"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80592"
                           xFract="0.14203897"
                           y3="5.80797"
                           yFract="0.64747097"
                           z3="7.84355"
                           zFract="0.34625268"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0869"
                           xFract="0.14330325"
                           y3="8.01504"
                           yFract="0.89351455"
                           z3="8.01453"
                           zFract="0.34693198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40219"
                           xFract="0.39401297"
                           y3="5.78984"
                           yFract="0.64544984"
                           z3="8.01295"
                           zFract="0.34677853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67118"
                           xFract="0.39365012"
                           y3="8.00534"
                           yFract="0.8924332"
                           z3="8.1683"
                           zFract="0.34674141"/>
                     <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="6.22224"
                           xFract="0.56693734"
                           y3="0.62186"
                           yFract="0.06932479"
                           z3="5.68991"
                           zFract="0.249284"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50861"
                           xFract="0.56706115"
                           y3="2.85885"
                           yFract="0.31870385"
                           z3="5.84661"
                           zFract="0.24922449"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81764"
                           xFract="0.81838966"
                           y3="0.61161"
                           yFract="0.06818212"
                           z3="5.82409"
                           zFract="0.2481386"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10803"
                           xFract="0.81875768"
                           y3="2.8512"
                           yFract="0.31785103"
                           z3="5.98186"
                           zFract="0.24811359"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43165"
                           xFract="0.64778027"
                           y3="1.2713"
                           yFract="0.14172419"
                           z3="7.84281"
                           zFract="0.34621795"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70959"
                           xFract="0.64577311"
                           y3="3.53199"
                           yFract="0.39374532"
                           z3="8.01244"
                           zFract="0.34675283"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9831"
                           xFract="0.89378638"
                           y3="1.28262"
                           yFract="0.14298614"
                           z3="8.01469"
                           zFract="0.34694088"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26313"
                           xFract="0.89281699"
                           y3="3.52826"
                           yFract="0.3933295"
                           z3="8.16835"
                           zFract="0.34674188"/>
                     <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="8.80639"
                           xFract="0.56827124"
                           y3="5.09614"
                           yFract="0.56811635"
                           z3="5.99045"
                           zFract="0.2485252"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09451"
                           xFract="0.56831821"
                           y3="7.33756"
                           yFract="0.81798926"
                           z3="6.14756"
                           zFract="0.24847257"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39195"
                           xFract="0.81822096"
                           y3="5.09582"
                           yFract="0.56808068"
                           z3="6.14743"
                           zFract="0.24846662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68375"
                           xFract="0.81850371"
                           y3="7.3394"
                           yFract="0.81819438"
                           z3="6.29525"
                           zFract="0.24796174"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97355"
                           xFract="0.64363848"
                           y3="5.77064"
                           yFract="0.64330943"
                           z3="8.17493"
                           zFract="0.3470282"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="BrCu64">
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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="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"
                           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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                           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"/>
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                           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"/>
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                           id="a9"
                           x3="1.05891"
                           xFract="0.06837455"
                           y3="0.61199"
                           yFract="0.06822448"
                           z3="5.34847"
                           zFract="0.24810058"/>
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                           xFract="0.06973791"
                           y3="2.86015"
                           yFract="0.31884877"
                           z3="5.53444"
                           zFract="0.24934696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65894"
                           xFract="0.31907385"
                           y3="0.62336"
                           yFract="0.06949201"
                           z3="5.53398"
                           zFract="0.2493259"/>
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                           id="a12"
                           x3="4.93742"
                           xFract="0.31866043"
                           y3="2.85629"
                           yFract="0.31841846"
                           z3="5.69438"
                           zFract="0.24947038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19795"
                           xFract="0.14192375"
                           y3="1.27028"
                           yFract="0.14161048"
                           z3="7.51897"
                           zFract="0.34605264"/>
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                           x3="3.48569"
                           xFract="0.13992376"
                           y3="3.5479"
                           yFract="0.39551896"
                           z3="7.7413"
                           zFract="0.34901574"/>
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                           id="a15"
                           x3="4.81374"
                           xFract="0.39585517"
                           y3="1.25088"
                           yFract="0.13944777"
                           z3="7.7400"
                           zFract="0.34895862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14364"
                           xFract="0.3965184"
                           y3="3.55393"
                           yFract="0.39619118"
                           z3="7.90019"
                           zFract="0.34882772"/>
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                           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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                           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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                           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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                           x3="8.93563"
                           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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                           xFract="0.06958141"
                           y3="5.08344"
                           yFract="0.56670056"
                           z3="5.69033"
                           zFract="0.24930321"/>
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                           id="a26"
                           x3="4.92333"
                           xFract="0.06832801"
                           y3="7.33973"
                           yFract="0.81823117"
                           z3="5.82406"
                           zFract="0.24813756"/>
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                           id="a27"
                           x3="6.21966"
                           xFract="0.3187965"
                           y3="5.08587"
                           yFract="0.56697145"
                           z3="5.84671"
                           zFract="0.24922911"/>
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                           x3="7.50821"
                           xFract="0.31801708"
                           y3="7.34292"
                           yFract="0.81858679"
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                     <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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="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="1.06035"
                           xFract="0.06847321"
                           y3="0.61272"
                           yFract="0.06830586"
                           z3="5.34853"
                           zFract="0.24809804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36421"
                           xFract="0.06971072"
                           y3="2.8601"
                           yFract="0.3188432"
                           z3="5.53381"
                           zFract="0.24931824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65863"
                           xFract="0.31906387"
                           y3="0.6230"
                           yFract="0.06945188"
                           z3="5.53335"
                           zFract="0.24929769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93687"
                           xFract="0.31861671"
                           y3="2.85612"
                           yFract="0.31839951"
                           z3="5.6950"
                           zFract="0.24950148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19783"
                           xFract="0.14191603"
                           y3="1.27021"
                           yFract="0.14160268"
                           z3="7.52034"
                           zFract="0.34611769"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48428"
                           xFract="0.13979968"
                           y3="3.54768"
                           yFract="0.39549443"
                           z3="7.74145"
                           zFract="0.34902725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81296"
                           xFract="0.39581753"
                           y3="1.2502"
                           yFract="0.13937197"
                           z3="7.7406"
                           zFract="0.34899029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14227"
                           xFract="0.39643317"
                           y3="3.55308"
                           yFract="0.39609643"
                           z3="7.90046"
                           zFract="0.34884582"/>
                     <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="3.63922"
                           xFract="0.0695083"
                           y3="5.08319"
                           yFract="0.56667269"
                           z3="5.6897"
                           zFract="0.24927652"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92341"
                           xFract="0.0683102"
                           y3="7.34019"
                           yFract="0.81828245"
                           z3="5.82405"
                           zFract="0.24813609"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22001"
                           xFract="0.3188892"
                           y3="5.08481"
                           yFract="0.56685328"
                           z3="5.84716"
                           zFract="0.24925109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50891"
                           xFract="0.31806254"
                           y3="7.34332"
                           yFract="0.81863139"
                           z3="5.98134"
                           zFract="0.24808653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80533"
                           xFract="0.14191419"
                           y3="5.80919"
                           yFract="0.64760698"
                           z3="7.84283"
                           zFract="0.3462184"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08724"
                           xFract="0.14332556"
                           y3="8.01523"
                           yFract="0.89353574"
                           z3="8.01499"
                           zFract="0.34695237"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40213"
                           xFract="0.39406937"
                           y3="5.78872"
                           yFract="0.64532499"
                           z3="8.01248"
                           zFract="0.34675841"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67173"
                           xFract="0.39375326"
                           y3="8.00444"
                           yFract="0.89233287"
                           z3="8.16853"
                           zFract="0.34675217"/>
                     <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="6.22137"
                           xFract="0.56687823"
                           y3="0.62141"
                           yFract="0.06927462"
                           z3="5.68938"
                           zFract="0.24926228"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50819"
                           xFract="0.56700334"
                           y3="2.85916"
                           yFract="0.31873841"
                           z3="5.84696"
                           zFract="0.24924168"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81783"
                           xFract="0.81843468"
                           y3="0.61113"
                           yFract="0.06812861"
                           z3="5.82382"
                           zFract="0.24812612"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10866"
                           xFract="0.81879082"
                           y3="2.8517"
                           yFract="0.31790677"
                           z3="5.9815"
                           zFract="0.24809396"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43219"
                           xFract="0.64788133"
                           y3="1.27042"
                           yFract="0.14162609"
                           z3="7.84223"
                           zFract="0.34619052"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70821"
                           xFract="0.6456175"
                           y3="3.53239"
                           yFract="0.39378991"
                           z3="8.0124"
                           zFract="0.34675425"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98355"
                           xFract="0.89380877"
                           y3="1.2830"
                           yFract="0.1430285"
                           z3="8.01517"
                           zFract="0.34696158"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26249"
                           xFract="0.89270625"
                           y3="3.52914"
                           yFract="0.3934276"
                           z3="8.16862"
                           zFract="0.34675498"/>
                     <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="8.80786"
                           xFract="0.56836558"
                           y3="5.0970"
                           yFract="0.56821222"
                           z3="5.99006"
                           zFract="0.24850114"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09477"
                           xFract="0.56831225"
                           y3="7.33812"
                           yFract="0.81805169"
                           z3="6.14754"
                           zFract="0.24846994"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39244"
                           xFract="0.81826777"
                           y3="5.09583"
                           yFract="0.56808179"
                           z3="6.14746"
                           zFract="0.2484666"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68358"
                           xFract="0.81847339"
                           y3="7.33965"
                           yFract="0.81822225"
                           z3="6.29647"
                           zFract="0.24801933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97444"
                           xFract="0.6436973"
                           y3="5.77113"
                           yFract="0.64336406"
                           z3="8.1765"
                           zFract="0.34709884"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26548"
                           xFract="0.64471456"
                           y3="8.00016"
                           yFract="0.89185574"
                           z3="8.32434"
                           zFract="0.34662139"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55034"
                           xFract="0.89219736"
                           y3="5.7801"
                           yFract="0.64436403"
                           z3="8.3243"
                           zFract="0.34661977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84479"
                           xFract="0.89342541"
                           y3="8.01127"
                           yFract="0.89309428"
                           z3="8.48858"
                           zFract="0.34690406"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.70872"
                           xFract="0.30412714"
                           y3="2.7199"
                           yFract="0.30321374"
                           z3="9.85042"
                           zFract="0.44631367"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="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.19">
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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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                  <atomArray>
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                           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="1.0612"
                           xFract="0.06853205"
                           y3="0.61314"
                           yFract="0.06835269"
                           z3="5.34858"
                           zFract="0.24809724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36402"
                           xFract="0.06969346"
                           y3="2.86008"
                           yFract="0.31884097"
                           z3="5.53343"
                           zFract="0.2493009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65845"
                           xFract="0.31905814"
                           y3="0.62279"
                           yFract="0.06942847"
                           z3="5.53297"
                           zFract="0.24928064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93654"
                           xFract="0.31859036"
                           y3="2.85602"
                           yFract="0.31838836"
                           z3="5.69536"
                           zFract="0.24951958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19775"
                           xFract="0.14191108"
                           y3="1.27016"
                           yFract="0.1415971"
                           z3="7.52115"
                           zFract="0.3461562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48345"
                           xFract="0.13972666"
                           y3="3.54755"
                           yFract="0.39547994"
                           z3="7.74155"
                           zFract="0.34903458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8125"
                           xFract="0.39579583"
                           y3="1.24979"
                           yFract="0.13932626"
                           z3="7.74096"
                           zFract="0.34900928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14145"
                           xFract="0.39638167"
                           y3="3.55258"
                           yFract="0.39604069"
                           z3="7.90063"
                           zFract="0.34885704"/>
                     <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="3.63868"
                           xFract="0.06946443"
                           y3="5.08304"
                           yFract="0.56665596"
                           z3="5.68933"
                           zFract="0.24926089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92346"
                           xFract="0.06830004"
                           y3="7.34046"
                           yFract="0.81831255"
                           z3="5.82404"
                           zFract="0.24813502"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22022"
                           xFract="0.31894504"
                           y3="5.08417"
                           yFract="0.56678194"
                           z3="5.84743"
                           zFract="0.24926429"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50932"
                           xFract="0.31808884"
                           y3="7.34356"
                           yFract="0.81865814"
                           z3="5.98108"
                           zFract="0.24807268"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80498"
                           xFract="0.14183982"
                           y3="5.80992"
                           yFract="0.64768836"
                           z3="7.8424"
                           zFract="0.34619791"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08745"
                           xFract="0.1433392"
                           y3="8.01535"
                           yFract="0.89354911"
                           z3="8.01526"
                           zFract="0.3469643"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40209"
                           xFract="0.39410271"
                           y3="5.78805"
                           yFract="0.64525029"
                           z3="8.0122"
                           zFract="0.34674645"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67207"
                           xFract="0.39381556"
                           y3="8.00391"
                           yFract="0.89227379"
                           z3="8.16865"
                           zFract="0.34675773"/>
                     <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="6.22086"
                           xFract="0.56684393"
                           y3="0.62114"
                           yFract="0.06924452"
                           z3="5.68906"
                           zFract="0.24924911"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50793"
                           xFract="0.5669671"
                           y3="2.85936"
                           yFract="0.3187607"
                           z3="5.84717"
                           zFract="0.249252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81794"
                           xFract="0.81846087"
                           y3="0.61085"
                           yFract="0.0680974"
                           z3="5.82366"
                           zFract="0.24811873"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10904"
                           xFract="0.81881033"
                           y3="2.85201"
                           yFract="0.31794133"
                           z3="5.98129"
                           zFract="0.24808245"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43252"
                           xFract="0.64794211"
                           y3="1.2699"
                           yFract="0.14156812"
                           z3="7.84187"
                           zFract="0.34617346"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70739"
                           xFract="0.6455249"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                           yFract="0.31831924"
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" 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 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <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="1.06152"
                           xFract="0.06854466"
                           y3="0.61347"
                           yFract="0.06838947"
                           z3="5.34921"
                           zFract="0.24812547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36365"
                           xFract="0.06968546"
                           y3="2.85958"
                           yFract="0.31878523"
                           z3="5.53391"
                           zFract="0.24932544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65794"
                           xFract="0.31900551"
                           y3="0.62285"
                           yFract="0.06943515"
                           z3="5.53394"
                           zFract="0.24932775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93535"
                           xFract="0.31851587"
                           y3="2.85529"
                           yFract="0.31830698"
                           z3="5.69617"
                           zFract="0.24956242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19794"
                           xFract="0.14191945"
                           y3="1.27034"
                           yFract="0.14161717"
                           z3="7.52202"
                           zFract="0.34619637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48235"
                           xFract="0.13965199"
                           y3="3.54698"
                           yFract="0.3954164"
                           z3="7.74254"
                           zFract="0.34908538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81155"
                           xFract="0.39571844"
                           y3="1.24953"
                           yFract="0.13929728"
                           z3="7.7423"
                           zFract="0.34907564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13821"
                           xFract="0.39618009"
                           y3="3.55057"
                           yFract="0.39581661"
                           z3="7.90243"
                           zFract="0.34895462"/>
                     <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="3.63846"
                           xFract="0.06942928"
                           y3="5.08329"
                           yFract="0.56668383"
                           z3="5.6898"
                           zFract="0.24928326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92432"
                           xFract="0.06837706"
                           y3="7.34057"
                           yFract="0.81832482"
                           z3="5.82379"
                           zFract="0.24812057"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21979"
                           xFract="0.31888737"
                           y3="5.08446"
                           yFract="0.56681427"
                           z3="5.84762"
                           zFract="0.249274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50909"
                           xFract="0.31808882"
                           y3="7.34316"
                           yFract="0.81861355"
                           z3="5.9816"
                           zFract="0.24809853"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80414"
                           xFract="0.14175695"
                           y3="5.80995"
                           yFract="0.6476917"
                           z3="7.84132"
                           zFract="0.34614937"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08848"
                           xFract="0.1434321"
                           y3="8.01547"
                           yFract="0.89356249"
                           z3="8.0152"
                           zFract="0.3469583"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40178"
                           xFract="0.39412272"
                           y3="5.78715"
                           yFract="0.64514996"
                           z3="8.01173"
                           zFract="0.34672668"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67204"
                           xFract="0.39387041"
                           y3="8.00287"
                           yFract="0.89215785"
                           z3="8.16868"
                           zFract="0.34676097"/>
                     <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="6.22055"
                           xFract="0.56682618"
                           y3="0.62092"
                           yFract="0.06922"
                           z3="5.68989"
                           zFract="0.24928951"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50803"
                           xFract="0.56700175"
                           y3="2.85891"
                           yFract="0.31871054"
                           z3="5.84747"
                           zFract="0.24926661"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81888"
                           xFract="0.81852008"
                           y3="0.61142"
                           yFract="0.06816094"
                           z3="5.82375"
                           zFract="0.2481193"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10866"
                           xFract="0.81878026"
                           y3="2.85189"
                           yFract="0.31792795"
                           z3="5.98175"
                           zFract="0.24810543"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43207"
                           xFract="0.64794526"
                           y3="1.26906"
                           yFract="0.14147448"
                           z3="7.84083"
                           zFract="0.34612713"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70675"
                           xFract="0.64545193"
                           y3="3.53283"
                           yFract="0.39383896"
                           z3="8.01164"
                           zFract="0.3467219"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98423"
                           xFract="0.89381564"
                           y3="1.28406"
                           yFract="0.14314667"
                           z3="8.01516"
                           zFract="0.34695737"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26071"
                           xFract="0.89248421"
                           y3="3.53004"
                           yFract="0.39352793"
                           z3="8.16895"
                           zFract="0.34677418"/>
                     <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="8.80983"
                           xFract="0.56850659"
                           y3="5.09789"
                           yFract="0.56831144"
                           z3="5.99039"
                           zFract="0.24850953"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09578"
                           xFract="0.56839822"
                           y3="7.33833"
                           yFract="0.8180751"
                           z3="6.14809"
                           zFract="0.24849261"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39319"
                           xFract="0.81829418"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="6.14808"
                           zFract="0.24849228"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68318"
                           xFract="0.81843084"
                           y3="7.33972"
                           yFract="0.81823006"
                           z3="6.29847"
                           zFract="0.24811467"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9749"
                           xFract="0.64373455"
                           y3="5.77126"
                           yFract="0.64337855"
                           z3="8.1787"
                           zFract="0.34720102"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26516"
                           xFract="0.64468807"
                           y3="8.00008"
                           yFract="0.89184682"
                           z3="8.32734"
                           zFract="0.3467639"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55001"
                           xFract="0.89215546"
                           y3="5.78028"
                           yFract="0.6443841"
                           z3="8.32705"
                           zFract="0.34675009"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="BrCu64">
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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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                           xFract="0.16843459"
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           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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                           x3="1.06162"
                           xFract="0.06854878"
                           y3="0.61357"
                           yFract="0.06840062"
                           z3="5.3494"
                           zFract="0.24813397"/>
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                           xFract="0.06968219"
                           y3="2.85943"
                           yFract="0.31876851"
                           z3="5.53405"
                           zFract="0.24933263"/>
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                           x3="3.65778"
                           xFract="0.31898893"
                           y3="0.62287"
                           yFract="0.06943738"
                           z3="5.53424"
                           zFract="0.24934232"/>
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                           x3="4.93498"
                           xFract="0.31849232"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.69642"
                           zFract="0.24957564"/>
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                           x3="2.19799"
                           xFract="0.1419215"
                           y3="1.27039"
                           yFract="0.14162274"
                           z3="7.52229"
                           zFract="0.34620887"/>
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                           x3="3.48202"
                           xFract="0.13962953"
                           y3="3.54681"
                           yFract="0.39539745"
                           z3="7.74284"
                           zFract="0.34910076"/>
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                           x3="4.81125"
                           xFract="0.39569333"
                           y3="1.24946"
                           yFract="0.13928947"
                           z3="7.7427"
                           zFract="0.34909548"/>
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                           id="a16"
                           x3="6.13722"
                           xFract="0.39611882"
                           y3="3.54995"
                           yFract="0.39574749"
                           z3="7.90298"
                           zFract="0.34898444"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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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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                           xFract="0.06941807"
                           y3="5.08337"
                           yFract="0.56669275"
                           z3="5.68995"
                           zFract="0.24929041"/>
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                           x3="4.92459"
                           xFract="0.0684015"
                           y3="7.3406"
                           yFract="0.81832816"
                           z3="5.82372"
                           zFract="0.24811644"/>
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                           xFract="0.31887036"
                           y3="5.08454"
                           yFract="0.56682318"
                           z3="5.84768"
                           zFract="0.24927707"/>
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                           x3="7.50902"
                           xFract="0.31808872"
                           y3="7.34304"
                           yFract="0.81860017"
                           z3="5.98176"
                           zFract="0.24810648"/>
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                           xFract="0.14173127"
                           y3="5.80996"
                           yFract="0.64769282"
                           z3="7.84099"
                           zFract="0.34613454"/>
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                           xFract="0.14345984"
                           y3="8.01551"
                           yFract="0.89356695"
                           z3="8.01518"
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                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="65">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="65">0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="65">-0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="65">-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="65">-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-87.62202512</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-87.66141094</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-87.63515372</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5606</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9080322E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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="1.06162"
                        xFract="0.06854878"
                        y3="0.61357"
                        yFract="0.06840062"
                        z3="5.3494"
                        zFract="0.24813397"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36353"
                        xFract="0.06968219"
                        y3="2.85943"
                        yFract="0.31876851"
                        z3="5.53405"
                        zFract="0.24933263"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65778"
                        xFract="0.31898893"
                        y3="0.62287"
                        yFract="0.06943738"
                        z3="5.53424"
                        zFract="0.24934232"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93498"
                        xFract="0.31849232"
                        y3="2.85507"
                        yFract="0.31828245"
                        z3="5.69642"
                        zFract="0.24957564"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19799"
                        xFract="0.1419215"
                        y3="1.27039"
                        yFract="0.14162274"
                        z3="7.52229"
                        zFract="0.34620887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48202"
                        xFract="0.13962953"
                        y3="3.54681"
                        yFract="0.39539745"
                        z3="7.74284"
                        zFract="0.34910076"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81125"
                        xFract="0.39569333"
                        y3="1.24946"
                        yFract="0.13928947"
                        z3="7.7427"
                        zFract="0.34909548"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13722"
                        xFract="0.39611882"
                        y3="3.54995"
                        yFract="0.39574749"
                        z3="7.90298"
                        zFract="0.34898444"/>
                  <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="3.63839"
                        xFract="0.06941807"
                        y3="5.08337"
                        yFract="0.56669275"
                        z3="5.68995"
                        zFract="0.24929041"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92459"
                        xFract="0.0684015"
                        y3="7.3406"
                        yFract="0.81832816"
                        z3="5.82372"
                        zFract="0.24811644"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21966"
                        xFract="0.31887036"
                        y3="5.08454"
                        yFract="0.56682318"
                        z3="5.84768"
                        zFract="0.24927707"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50902"
                        xFract="0.31808872"
                        y3="7.34304"
                        yFract="0.81860017"
                        z3="5.98176"
                        zFract="0.24810648"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80388"
                        xFract="0.14173127"
                        y3="5.80996"
                        yFract="0.64769282"
                        z3="7.84099"
                        zFract="0.34613454"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08879"
                        xFract="0.14345984"
                        y3="8.01551"
                        yFract="0.89356695"
                        z3="8.01518"
                        zFract="0.34695639"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.40169"
                        xFract="0.39412957"
                        y3="5.78687"
                        yFract="0.64511875"
                        z3="8.01159"
                        zFract="0.34672081"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67204"
                        xFract="0.39388762"
                        y3="8.00256"
                        yFract="0.89212329"
                        z3="8.16868"
                        zFract="0.34676148"/>
                  <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="6.22045"
                        xFract="0.5668204"
                        y3="0.62085"
                        yFract="0.06921219"
                        z3="5.69014"
                        zFract="0.2493017"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50806"
                        xFract="0.56701187"
                        y3="2.85878"
                        yFract="0.31869604"
                        z3="5.84756"
                        zFract="0.24927098"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81916"
                        xFract="0.81853715"
                        y3="0.6116"
                        yFract="0.06818101"
                        z3="5.82378"
                        zFract="0.24811961"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10855"
                        xFract="0.8187713"
                        y3="2.85186"
                        yFract="0.3179246"
                        z3="5.98189"
                        zFract="0.2481124"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.43194"
                        xFract="0.64794713"
                        y3="1.2688"
                        yFract="0.14144549"
                        z3="7.84052"
                        zFract="0.34611332"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.70655"
                        xFract="0.64542927"
                        y3="3.53289"
                        yFract="0.39384565"
                        z3="8.01142"
                        zFract="0.346712"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98436"
                        xFract="0.89381433"
                        y3="1.28431"
                        yFract="0.14317454"
                        z3="8.01506"
                        zFract="0.34695187"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26029"
                        xFract="0.89243695"
                        y3="3.53016"
                        yFract="0.39354131"
                        z3="8.16901"
                        zFract="0.34677802"/>
                  <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="8.81017"
                        xFract="0.56853279"
                        y3="5.09801"
                        yFract="0.56832482"
                        z3="5.99056"
                        zFract="0.24851636"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09604"
                        xFract="0.56842557"
                        y3="7.33829"
                        yFract="0.81807064"
                        z3="6.14826"
                        zFract="0.24849994"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39333"
                        xFract="0.81829383"
                        y3="5.09691"
                        yFract="0.56820219"
                        z3="6.14827"
                        zFract="0.24850042"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68309"
                        xFract="0.81842381"
                        y3="7.33969"
                        yFract="0.81822671"
                        z3="6.29887"
                        zFract="0.24813384"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97488"
                        xFract="0.64373539"
                        y3="5.77121"
                        yFract="0.64337298"
                        z3="8.17909"
                        zFract="0.34721955"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.2652"
                        xFract="0.6446875"
                        y3="8.00016"
                        yFract="0.89185574"
                        z3="8.32794"
                        zFract="0.34679194"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.5500"
                        xFract="0.89215005"
                        y3="5.78036"
                        yFract="0.64439302"
                        z3="8.32762"
                        zFract="0.34677686"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84552"
                        xFract="0.89345377"
                        y3="8.01203"
                        yFract="0.893179"
                        z3="8.48975"
                        zFract="0.34695585"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="4.70501"
                        xFract="0.30362691"
                        y3="2.72245"
                        yFract="0.30349801"
                        z3="9.85413"
                        zFract="0.44649504"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a47 a48" order="S"/>
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                  <bond atomRefs2="a49 a50" order="S"/>
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                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a52" order="S"/>
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                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
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                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="BrCu64">
                  <atomArray count="1 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
