<?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">2025-09-07T20:23:41.000</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="1.08525505"
                        xFract="0.07027415"
                        y3="0.62364176"
                        yFract="0.06952342"
                        z3="5.37661462"
                        zFract="0.24933211"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36558475"
                        xFract="0.07051511"
                        y3="2.8480076"
                        yFract="0.31749514"
                        z3="5.52484227"
                        zFract="0.24891164"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65026295"
                        xFract="0.31803837"
                        y3="0.62690245"
                        yFract="0.06988692"
                        z3="5.5251573"
                        zFract="0.24892903"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9539159"
                        xFract="0.31980254"
                        y3="2.86443786"
                        yFract="0.31932678"
                        z3="5.70504491"
                        zFract="0.24991202"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18697129"
                        xFract="0.14142099"
                        y3="1.26022265"
                        yFract="0.14048929"
                        z3="7.58991011"
                        zFract="0.34944591"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52913942"
                        xFract="0.14351844"
                        y3="3.55880081"
                        yFract="0.39673418"
                        z3="7.7385057"
                        zFract="0.34874041"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84622309"
                        xFract="0.39729575"
                        y3="1.2814823"
                        yFract="0.14285931"
                        z3="7.73938074"
                        zFract="0.34878458"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13530539"
                        xFract="0.39628819"
                        y3="3.54356728"
                        yFract="0.39503595"
                        z3="7.88838614"
                        zFract="0.34831253"/>
                  <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="3.6170755"
                        xFract="0.06729842"
                        y3="5.08443779"
                        yFract="0.56681179"
                        z3="5.71742626"
                        zFract="0.25064562"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92471167"
                        xFract="0.06837731"
                        y3="7.34124738"
                        yFract="0.81840033"
                        z3="5.81858304"
                        zFract="0.2478728"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22315925"
                        xFract="0.31864553"
                        y3="5.09467992"
                        yFract="0.56795358"
                        z3="5.81156624"
                        zFract="0.24754729"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50889899"
                        xFract="0.31966855"
                        y3="7.31437989"
                        yFract="0.81540515"
                        z3="6.00262603"
                        zFract="0.24913852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.81197265"
                        xFract="0.14332377"
                        y3="5.79536941"
                        yFract="0.64606626"
                        z3="7.83618813"
                        zFract="0.34590915"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08596678"
                        xFract="0.14402417"
                        y3="8.00043318"
                        yFract="0.89188619"
                        z3="8.00904276"
                        zFract="0.34670035"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37582384"
                        xFract="0.39279622"
                        y3="5.7658549"
                        yFract="0.64277599"
                        z3="8.07266019"
                        zFract="0.34970998"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.65227093"
                        xFract="0.39218152"
                        y3="7.99887083"
                        yFract="0.89171202"
                        z3="8.1231316"
                        zFract="0.3446771"/>
                  <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="6.21238651"
                        xFract="0.56715084"
                        y3="0.60086309"
                        yFract="0.06698406"
                        z3="5.71738951"
                        zFract="0.25064315"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52095346"
                        xFract="0.5685572"
                        y3="2.85339585"
                        yFract="0.31809582"
                        z3="5.81156643"
                        zFract="0.24754569"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82237261"
                        xFract="0.81903834"
                        y3="0.60816684"
                        yFract="0.06779828"
                        z3="5.81675758"
                        zFract="0.24778497"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08560966"
                        xFract="0.81601031"
                        y3="2.86164676"
                        yFract="0.31901563"
                        z3="6.00214828"
                        zFract="0.24911742"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.4278589"
                        xFract="0.64709918"
                        y3="1.27696569"
                        yFract="0.1423558"
                        z3="7.83441821"
                        zFract="0.34582376"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68072286"
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                        y3="3.51365718"
                        yFract="0.39170158"
                        z3="8.07174615"
                        zFract="0.349663"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97437291"
                        xFract="0.89293512"
                        y3="1.28275787"
                        yFract="0.14300151"
                        z3="8.00795121"
                        zFract="0.3466481"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.25114551"
                        xFract="0.89264056"
                        y3="3.51057537"
                        yFract="0.39135802"
                        z3="8.12185493"
                        zFract="0.34461377"/>
                  <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"
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                  <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"
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                  <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="8.83093325"
                        xFract="0.56998623"
                        y3="5.10797974"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10854566"
                        xFract="0.5696452"
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                        z3="6.16286539"
                        zFract="0.24915282"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40125343"
                        xFract="0.81855115"
                        y3="5.10606872"
                        yFract="0.5692232"
                        z3="6.16275239"
                        zFract="0.2491451"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67829496"
                        xFract="0.81812982"
                        y3="7.33663721"
                        yFract="0.81788639"
                        z3="6.31670164"
                        zFract="0.24899353"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95815685"
                        xFract="0.64285441"
                        y3="5.75796422"
                        yFract="0.64189634"
                        z3="8.21058407"
                        zFract="0.34877486"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27277651"
                        xFract="0.64300733"
                        y3="8.04360497"
                        yFract="0.89669897"
                        z3="8.37759512"
                        zFract="0.34903874"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59234851"
                        xFract="0.89718678"
                        y3="5.76337624"
                        yFract="0.64249967"
                        z3="8.37840717"
                        zFract="0.34907762"/>
                  <atom elementType="Cu"
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                        xFract="0.89631344"
                        y3="8.03069114"
                        yFract="0.89525934"
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                        yFract="0.47287016"
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                        id="a45"
                        x3="7.42785893"
                        xFract="0.64709918"
                        y3="1.27696566"
                        yFract="0.1423558"
                        z3="7.83441818"
                        zFract="0.34582376"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68072289"
                        xFract="0.64400072"
                        y3="3.51365723"
                        yFract="0.39170159"
                        z3="8.07174617"
                        zFract="0.349663"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97437295"
                        xFract="0.89293512"
                        y3="1.2827579"
                        yFract="0.14300151"
                        z3="8.00795124"
                        zFract="0.3466481"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.25114549"
                        xFract="0.89264056"
                        y3="3.51057533"
                        yFract="0.39135802"
                        z3="8.12185497"
                        zFract="0.34461377"/>
                  <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="8.83093323"
                        xFract="0.56998623"
                        y3="5.10797977"
                        yFract="0.56943624"
                        z3="6.00953475"
                        zFract="0.24933445"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10854571"
                        xFract="0.5696452"
                        y3="7.33809597"
                        yFract="0.81804901"
                        z3="6.16286543"
                        zFract="0.24915282"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40125338"
                        xFract="0.81855115"
                        y3="5.1060687"
                        yFract="0.5692232"
                        z3="6.16275249"
                        zFract="0.24914511"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.678295"
                        xFract="0.81812982"
                        y3="7.3366372"
                        yFract="0.81788639"
                        z3="6.31670153"
                        zFract="0.24899352"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95815682"
                        xFract="0.64285441"
                        y3="5.75796423"
                        yFract="0.64189634"
                        z3="8.21058403"
                        zFract="0.34877486"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27277652"
                        xFract="0.64300733"
                        y3="8.04360492"
                        yFract="0.89669897"
                        z3="8.37759512"
                        zFract="0.34903874"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59234852"
                        xFract="0.89718678"
                        y3="5.76337628"
                        yFract="0.64249968"
                        z3="8.37840721"
                        zFract="0.34907762"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88582372"
                        xFract="0.89631344"
                        y3="8.03069114"
                        yFract="0.89525934"
                        z3="8.47219462"
                        zFract="0.34598066"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="3.39095408"
                        xFract="0.21867822"
                        y3="1.96478621"
                        yFract="0.21903385"
                        z3="9.74287801"
                        zFract="0.44630666"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="11.1387769"
                        xFract="0.71855624"
                        y3="6.44986918"
                        yFract="0.71902972"
                        z3="10.38029791"
                        zFract="0.44651373"/>
                  <atom elementType="H"
                        id="a67"
                        x3="7.34488212"
                        xFract="0.47444"
                        y3="4.24175882"
                        yFract="0.47287016"
                        z3="8.94527627"
                        zFract="0.39348816"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" 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 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" 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 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <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 a65" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a67" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a18 a21" order="S"/>
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                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a19 a49" order="S"/>
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                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a21 a28" 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 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" 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 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a32" 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 a67" 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"/>
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                  <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"/>
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                  <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"/>
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                  <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="a46 a67" 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 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" 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 a62" order="S"/>
                  <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
               </bondArray>
               <formula concise="HBr2Cu64">
                  <atomArray count="1 2 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4226.751999999995</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">0.0100</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">719.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 2 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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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
                     <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"
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                           zFract="0.1500042"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" 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 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
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               <molecule id="calculation.position.4">
                  <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>
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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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
                     <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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
                           z3="5.71739"
                           zFract="0.25064317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56855664"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81157"
                           zFract="0.24754586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82237"
                           xFract="0.81903791"
                           y3="0.60817"
                           yFract="0.06779863"
                           z3="5.81676"
                           zFract="0.24778509"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08561"
                           xFract="0.81601016"
                           y3="2.86165"
                           yFract="0.31901599"
                           z3="6.00215"
                           zFract="0.24911749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42786"
                           xFract="0.64709905"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.83442"
                           zFract="0.34582383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68072"
                           xFract="0.64400029"
                           y3="3.51366"
                           yFract="0.39170189"
                           z3="8.07175"
                           zFract="0.34966319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97437"
                           xFract="0.89293472"
                           y3="1.28276"
                           yFract="0.14300175"
                           z3="8.00795"
                           zFract="0.34664805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25115"
                           xFract="0.89264074"
                           y3="3.51058"
                           yFract="0.39135854"
                           z3="8.12185"
                           zFract="0.34461352"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                     <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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 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="a46 a67" 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 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
                     <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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
                           z3="5.71739"
                           zFract="0.25064317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56855664"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81157"
                           zFract="0.24754586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82237"
                           xFract="0.81903791"
                           y3="0.60817"
                           yFract="0.06779863"
                           z3="5.81676"
                           zFract="0.24778509"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08561"
                           xFract="0.81601016"
                           y3="2.86165"
                           yFract="0.31901599"
                           z3="6.00215"
                           zFract="0.24911749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42786"
                           xFract="0.64709905"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.83442"
                           zFract="0.34582383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68072"
                           xFract="0.64400029"
                           y3="3.51366"
                           yFract="0.39170189"
                           z3="8.07175"
                           zFract="0.34966319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97437"
                           xFract="0.89293472"
                           y3="1.28276"
                           yFract="0.14300175"
                           z3="8.00795"
                           zFract="0.34664805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25115"
                           xFract="0.89264074"
                           y3="3.51058"
                           yFract="0.39135854"
                           z3="8.12185"
                           zFract="0.34461352"/>
                     <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="8.83093"
                           xFract="0.5699859"
                           y3="5.10798"
                           yFract="0.56943627"
                           z3="6.00953"
                           zFract="0.24933423"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10855"
                           xFract="0.56964539"
                           y3="7.3381"
                           yFract="0.81804946"
                           z3="6.16287"
                           zFract="0.24915302"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40125"
                           xFract="0.81855075"
                           y3="5.10607"
                           yFract="0.56922334"
                           z3="6.16275"
                           zFract="0.249145"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67829"
                           xFract="0.81812919"
                           y3="7.33664"
                           yFract="0.8178867"
                           z3="6.3167"
                           zFract="0.24899346"/>
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                  <formula concise="HBr2Cu64">
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                           y3="0.62364"
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                           y3="2.84801"
                           yFract="0.31749541"
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                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
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                           z3="5.70505"
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                           yFract="0.14285905"
                           z3="7.73938"
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                           y3="3.54357"
                           yFract="0.39503625"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <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 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
                     <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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
                           z3="5.71739"
                           zFract="0.25064317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56855664"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81157"
                           zFract="0.24754586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82237"
                           xFract="0.81903791"
                           y3="0.60817"
                           yFract="0.06779863"
                           z3="5.81676"
                           zFract="0.24778509"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08561"
                           xFract="0.81601016"
                           y3="2.86165"
                           yFract="0.31901599"
                           z3="6.00215"
                           zFract="0.24911749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42786"
                           xFract="0.64709905"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.83442"
                           zFract="0.34582383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68072"
                           xFract="0.64400029"
                           y3="3.51366"
                           yFract="0.39170189"
                           z3="8.07175"
                           zFract="0.34966319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97437"
                           xFract="0.89293472"
                           y3="1.28276"
                           yFract="0.14300175"
                           z3="8.00795"
                           zFract="0.34664805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25115"
                           xFract="0.89264074"
                           y3="3.51058"
                           yFract="0.39135854"
                           z3="8.12185"
                           zFract="0.34461352"/>
                     <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="8.83093"
                           xFract="0.5699859"
                           y3="5.10798"
                           yFract="0.56943627"
                           z3="6.00953"
                           zFract="0.24933423"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10855"
                           xFract="0.56964539"
                           y3="7.3381"
                           yFract="0.81804946"
                           z3="6.16287"
                           zFract="0.24915302"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40125"
                           xFract="0.81855075"
                           y3="5.10607"
                           yFract="0.56922334"
                           z3="6.16275"
                           zFract="0.249145"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67829"
                           xFract="0.81812919"
                           y3="7.33664"
                           yFract="0.8178867"
                           z3="6.3167"
                           zFract="0.24899346"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95816"
                           xFract="0.64285495"
                           y3="5.75796"
                           yFract="0.64189587"
                           z3="8.21058"
                           zFract="0.34877467"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27278"
                           xFract="0.64300794"
                           y3="8.0436"
                           yFract="0.89669842"
                           z3="8.3776"
                           zFract="0.34903897"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59235"
                           xFract="0.89718672"
                           y3="5.76338"
                           yFract="0.64250009"
                           z3="8.37841"
                           zFract="0.34907774"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88582"
                           xFract="0.89631314"
                           y3="8.03069"
                           yFract="0.89525921"
                           z3="8.47219"
                           zFract="0.34598045"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39095"
                           xFract="0.21867762"
                           y3="1.96479"
                           yFract="0.21903427"
                           z3="9.73288"
                           zFract="0.44583526"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13878"
                           xFract="0.7185565"
                           y3="6.44987"
                           yFract="0.71902981"
                           z3="10.3803"
                           zFract="0.44651382"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.34488"
                           xFract="0.47443973"
                           y3="4.24176"
                           yFract="0.47287029"
                           z3="8.94528"
                           zFract="0.39348834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" 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 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <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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                           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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                           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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
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                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
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                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
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                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
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                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
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                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
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                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
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                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
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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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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.08444"
                           yFract="0.56681204"
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                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
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                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
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                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
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                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
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                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
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                           y3="5.76585"
                           yFract="0.64277544"
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                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
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                           y3="1.51089"
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                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           yFract="0.49343384"
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                           zFract="0.15000404"/>
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                           z3="3.96452"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000401"/>
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                           xFract="0.4184342"
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
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                           z3="3.80624"
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                           z3="5.37661"
                           zFract="0.24933188"/>
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                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
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                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
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                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
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                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
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                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
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                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
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                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06729873"
                           y3="5.08444"
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                           z3="5.71743"
                           zFract="0.25064578"/>
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                           xFract="0.068377"
                           y3="7.34125"
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                           z3="5.81858"
                           zFract="0.24787266"/>
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                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
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                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
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                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
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                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
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                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
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                           id="a32"
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                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
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                           xFract="0.66843382"
                           y3="1.51089"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
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                           z3="1.74864"
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                           xFract="0.91843449"
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                           z3="1.90692"
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                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           zFract="0.15000403"/>
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                           z3="5.81157"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" 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"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
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               <molecule id="calculation.position.11">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
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                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
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                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
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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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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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"/>
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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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
                           z3="5.71739"
                           zFract="0.25064317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56855664"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81157"
                           zFract="0.24754586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82237"
                           xFract="0.81903791"
                           y3="0.60817"
                           yFract="0.06779863"
                           z3="5.81676"
                           zFract="0.24778509"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08561"
                           xFract="0.81601016"
                           y3="2.86165"
                           yFract="0.31901599"
                           z3="6.00215"
                           zFract="0.24911749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42786"
                           xFract="0.64709905"
                           y3="1.27697"
                           yFract="0.14235628"
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                     <bond atomRefs2="a35 a39" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" 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 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
                     <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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
                           z3="5.71739"
                           zFract="0.25064317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56855664"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81157"
                           zFract="0.24754586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82237"
                           xFract="0.81903791"
                           y3="0.60817"
                           yFract="0.06779863"
                           z3="5.81676"
                           zFract="0.24778509"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08561"
                           xFract="0.81601016"
                           y3="2.86165"
                           yFract="0.31901599"
                           z3="6.00215"
                           zFract="0.24911749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42786"
                           xFract="0.64709905"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.83442"
                           zFract="0.34582383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68072"
                           xFract="0.64400029"
                           y3="3.51366"
                           yFract="0.39170189"
                           z3="8.07175"
                           zFract="0.34966319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97437"
                           xFract="0.89293472"
                           y3="1.28276"
                           yFract="0.14300175"
                           z3="8.00795"
                           zFract="0.34664805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25115"
                           xFract="0.89264074"
                           y3="3.51058"
                           yFract="0.39135854"
                           z3="8.12185"
                           zFract="0.34461352"/>
                     <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"
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                  <formula concise="HBr2Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.06988665"
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                           yFract="0.14285905"
                           z3="7.73938"
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                     <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="a46 a67" 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 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
                     <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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
                           z3="5.71739"
                           zFract="0.25064317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56855664"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81157"
                           zFract="0.24754586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82237"
                           xFract="0.81903791"
                           y3="0.60817"
                           yFract="0.06779863"
                           z3="5.81676"
                           zFract="0.24778509"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08561"
                           xFract="0.81601016"
                           y3="2.86165"
                           yFract="0.31901599"
                           z3="6.00215"
                           zFract="0.24911749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42786"
                           xFract="0.64709905"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.83442"
                           zFract="0.34582383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68072"
                           xFract="0.64400029"
                           y3="3.51366"
                           yFract="0.39170189"
                           z3="8.07175"
                           zFract="0.34966319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97437"
                           xFract="0.89293472"
                           y3="1.28276"
                           yFract="0.14300175"
                           z3="8.00795"
                           zFract="0.34664805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25115"
                           xFract="0.89264074"
                           y3="3.51058"
                           yFract="0.39135854"
                           z3="8.12185"
                           zFract="0.34461352"/>
                     <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="8.83093"
                           xFract="0.5699859"
                           y3="5.10798"
                           yFract="0.56943627"
                           z3="6.00953"
                           zFract="0.24933423"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10855"
                           xFract="0.56964539"
                           y3="7.3381"
                           yFract="0.81804946"
                           z3="6.16287"
                           zFract="0.24915302"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40125"
                           xFract="0.81855075"
                           y3="5.10607"
                           yFract="0.56922334"
                           z3="6.16275"
                           zFract="0.249145"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67829"
                           xFract="0.81812919"
                           y3="7.33664"
                           yFract="0.8178867"
                           z3="6.3167"
                           zFract="0.24899346"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95816"
                           xFract="0.64285495"
                           y3="5.75796"
                           yFract="0.64189587"
                           z3="8.21058"
                           zFract="0.34877467"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27278"
                           xFract="0.64300794"
                           y3="8.0436"
                           yFract="0.89669842"
                           z3="8.3776"
                           zFract="0.34903897"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59235"
                           xFract="0.89718672"
                           y3="5.76338"
                           yFract="0.64250009"
                           z3="8.37841"
                           zFract="0.34907774"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88582"
                           xFract="0.89631314"
                           y3="8.03069"
                           yFract="0.89525921"
                           z3="8.47219"
                           zFract="0.34598045"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39095"
                           xFract="0.21867762"
                           y3="1.96479"
                           yFract="0.21903427"
                           z3="9.74288"
                           zFract="0.44630676"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13878"
                           xFract="0.7185565"
                           y3="6.44987"
                           yFract="0.71902981"
                           z3="10.3803"
                           zFract="0.44651382"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.35488"
                           xFract="0.47540638"
                           y3="4.24176"
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                  <formula concise="HBr2Cu64">
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.39673409"
                           z3="7.73851"
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                           yFract="0.14285905"
                           z3="7.73938"
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                           y3="3.54357"
                           yFract="0.39503625"
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                           yFract="0.91843362"
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                           y3="5.99601"
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                           z3="1.74864"
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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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
                     <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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
                           z3="5.71739"
                           zFract="0.25064317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56855664"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81157"
                           zFract="0.24754586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82237"
                           xFract="0.81903791"
                           y3="0.60817"
                           yFract="0.06779863"
                           z3="5.81676"
                           zFract="0.24778509"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08561"
                           xFract="0.81601016"
                           y3="2.86165"
                           yFract="0.31901599"
                           z3="6.00215"
                           zFract="0.24911749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42786"
                           xFract="0.64709905"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.83442"
                           zFract="0.34582383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68072"
                           xFract="0.64400029"
                           y3="3.51366"
                           yFract="0.39170189"
                           z3="8.07175"
                           zFract="0.34966319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97437"
                           xFract="0.89293472"
                           y3="1.28276"
                           yFract="0.14300175"
                           z3="8.00795"
                           zFract="0.34664805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25115"
                           xFract="0.89264074"
                           y3="3.51058"
                           yFract="0.39135854"
                           z3="8.12185"
                           zFract="0.34461352"/>
                     <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="8.83093"
                           xFract="0.5699859"
                           y3="5.10798"
                           yFract="0.56943627"
                           z3="6.00953"
                           zFract="0.24933423"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10855"
                           xFract="0.56964539"
                           y3="7.3381"
                           yFract="0.81804946"
                           z3="6.16287"
                           zFract="0.24915302"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40125"
                           xFract="0.81855075"
                           y3="5.10607"
                           yFract="0.56922334"
                           z3="6.16275"
                           zFract="0.249145"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67829"
                           xFract="0.81812919"
                           y3="7.33664"
                           yFract="0.8178867"
                           z3="6.3167"
                           zFract="0.24899346"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95816"
                           xFract="0.64285495"
                           y3="5.75796"
                           yFract="0.64189587"
                           z3="8.21058"
                           zFract="0.34877467"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27278"
                           xFract="0.64300794"
                           y3="8.0436"
                           yFract="0.89669842"
                           z3="8.3776"
                           zFract="0.34903897"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59235"
                           xFract="0.89718672"
                           y3="5.76338"
                           yFract="0.64250009"
                           z3="8.37841"
                           zFract="0.34907774"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88582"
                           xFract="0.89631314"
                           y3="8.03069"
                           yFract="0.89525921"
                           z3="8.47219"
                           zFract="0.34598045"/>
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                           id="a65"
                           x3="3.39095"
                           xFract="0.21867762"
                           y3="1.96479"
                           yFract="0.21903427"
                           z3="9.74288"
                           zFract="0.44630676"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13878"
                           xFract="0.7185565"
                           y3="6.44987"
                           yFract="0.71902981"
                           z3="10.3803"
                           zFract="0.44651382"/>
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                           id="a67"
                           x3="7.34488"
                           xFract="0.47388442"
                           y3="4.25176"
                           yFract="0.47398509"
                           z3="8.94528"
                           zFract="0.39347164"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <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 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.18">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
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                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
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                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
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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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                           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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a67" 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 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
                     <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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
                           z3="5.71739"
                           zFract="0.25064317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56855664"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81157"
                           zFract="0.24754586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82237"
                           xFract="0.81903791"
                           y3="0.60817"
                           yFract="0.06779863"
                           z3="5.81676"
                           zFract="0.24778509"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08561"
                           xFract="0.81601016"
                           y3="2.86165"
                           yFract="0.31901599"
                           z3="6.00215"
                           zFract="0.24911749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42786"
                           xFract="0.64709905"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.83442"
                           zFract="0.34582383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68072"
                           xFract="0.64400029"
                           y3="3.51366"
                           yFract="0.39170189"
                           z3="8.07175"
                           zFract="0.34966319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97437"
                           xFract="0.89293472"
                           y3="1.28276"
                           yFract="0.14300175"
                           z3="8.00795"
                           zFract="0.34664805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25115"
                           xFract="0.89264074"
                           y3="3.51058"
                           yFract="0.39135854"
                           z3="8.12185"
                           zFract="0.34461352"/>
                     <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="8.83093"
                           xFract="0.5699859"
                           y3="5.10798"
                           yFract="0.56943627"
                           z3="6.00953"
                           zFract="0.24933423"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10855"
                           xFract="0.56964539"
                           y3="7.3381"
                           yFract="0.81804946"
                           z3="6.16287"
                           zFract="0.24915302"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40125"
                           xFract="0.81855075"
                           y3="5.10607"
                           yFract="0.56922334"
                           z3="6.16275"
                           zFract="0.249145"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67829"
                           xFract="0.81812919"
                           y3="7.33664"
                           yFract="0.8178867"
                           z3="6.3167"
                           zFract="0.24899346"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95816"
                           xFract="0.64285495"
                           y3="5.75796"
                           yFract="0.64189587"
                           z3="8.21058"
                           zFract="0.34877467"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27278"
                           xFract="0.64300794"
                           y3="8.0436"
                           yFract="0.89669842"
                           z3="8.3776"
                           zFract="0.34903897"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59235"
                           xFract="0.89718672"
                           y3="5.76338"
                           yFract="0.64250009"
                           z3="8.37841"
                           zFract="0.34907774"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88582"
                           xFract="0.89631314"
                           y3="8.03069"
                           yFract="0.89525921"
                           z3="8.47219"
                           zFract="0.34598045"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39095"
                           xFract="0.21867762"
                           y3="1.96479"
                           yFract="0.21903427"
                           z3="9.74288"
                           zFract="0.44630676"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13878"
                           xFract="0.7185565"
                           y3="6.44987"
                           yFract="0.71902981"
                           z3="10.3803"
                           zFract="0.44651382"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.34488"
                           xFract="0.47443973"
                           y3="4.24176"
                           yFract="0.47287029"
                           z3="8.93528"
                           zFract="0.39301685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" 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 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" 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 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" 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"/>
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                     <bond atomRefs2="a11 a41" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a67" order="S"/>
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                     <bond atomRefs2="a17 a21" order="S"/>
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                     <bond atomRefs2="a21 a28" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a45" order="S"/>
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                     <bond atomRefs2="a44 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <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="a46 a67" 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 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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 66 67</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="67">-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 0.000 0.000</array>
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                     <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:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.73921482</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.73898154</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-92.73913706</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4966</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1029165E-04</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>
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                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
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                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
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                        y3="1.51089"
                        yFract="0.16843362"
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                  <atom elementType="Cu"
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                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
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                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
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                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
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                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
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                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
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                        id="a9"
                        x3="1.08526"
                        xFract="0.07027473"
                        y3="0.62364"
                        yFract="0.06952322"
                        z3="5.37661"
                        zFract="0.24933188"/>
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                        id="a10"
                        x3="2.36558"
                        xFract="0.07051452"
                        y3="2.84801"
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                        z3="5.52484"
                        zFract="0.24891154"/>
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                        id="a11"
                        x3="3.65026"
                        xFract="0.31803822"
                        y3="0.6269"
                        yFract="0.06988665"
                        z3="5.52516"
                        zFract="0.24892917"/>
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                        x3="4.95392"
                        xFract="0.31980282"
                        y3="2.86444"
                        yFract="0.31932702"
                        z3="5.70505"
                        zFract="0.24991224"/>
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                        id="a13"
                        x3="2.18697"
                        xFract="0.14142101"
                        y3="1.26022"
                        yFract="0.14048899"
                        z3="7.58991"
                        zFract="0.34944591"/>
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                        x3="3.52914"
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                        y3="3.5588"
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                        z3="7.73851"
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                        x3="4.84622"
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                        y3="1.28148"
                        yFract="0.14285905"
                        z3="7.73938"
                        zFract="0.34878456"/>
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                        x3="6.13531"
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                        y3="3.54357"
                        yFract="0.39503625"
                        z3="7.88839"
                        zFract="0.34831269"/>
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                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
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                        x3="6.47529"
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                        z3="1.74864"
                        zFract="0.0500038"/>
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                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
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                        id="a21"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
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                        id="a23"
                        x3="8.93563"
                        xFract="0.49343372"
                        y3="6.66878"
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                        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="3.61708"
                        xFract="0.06729873"
                        y3="5.08444"
                        yFract="0.56681204"
                        z3="5.71743"
                        zFract="0.25064578"/>
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                        id="a26"
                        x3="4.92471"
                        xFract="0.068377"
                        y3="7.34125"
                        yFract="0.81840062"
                        z3="5.81858"
                        zFract="0.24787266"/>
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                        id="a27"
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                        y3="5.09468"
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                        z3="5.81157"
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                        id="a28"
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                        z3="6.00263"
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                  <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="a63 a66" order="S"/>
               </bondArray>
               <formula concise="HBr2Cu64">
                  <atomArray count="1 2 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4226.751999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
