<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-19T15:52:56.000</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="1.05845657"
                        xFract="0.06836819"
                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.40791682"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35361058"
                        xFract="0.06888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.48325348"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64469519"
                        xFract="0.31835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.56820228"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93974626"
                        xFract="0.31887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.64167364"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21751374"
                        xFract="0.14407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.65928654"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51586063"
                        xFract="0.14469196"
                        y3="3.5145534"
                        yFract="0.39180149"
                        z3="7.6939048"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80511753"
                        xFract="0.39420289"
                        y3="1.26562471"
                        yFract="0.14109151"
                        z3="7.81766022"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10193008"
                        xFract="0.39471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="7.85504381"
                        zFract="0.34688657"/>
                  <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="3.63503457"
                        xFract="0.06836819"
                        y3="5.09643531"
                        yFract="0.56814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93018858"
                        xFract="0.06888624"
                        y3="7.34161641"
                        yFract="0.81844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22127319"
                        xFract="0.31835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51632426"
                        xFract="0.31887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="5.95822764"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79409174"
                        xFract="0.14407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09243863"
                        xFract="0.14469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.0104588"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38169553"
                        xFract="0.39420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.13421422"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67850808"
                        xFract="0.39471824"
                        y3="7.9988615"
                        yFract="0.89171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <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="6.23098457"
                        xFract="0.56836819"
                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52613858"
                        xFract="0.56888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81722319"
                        xFract="0.81835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11227426"
                        xFract="0.81887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.95822764"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39004174"
                        xFract="0.64407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68838863"
                        xFract="0.64469196"
                        y3="3.5145534"
                        yFract="0.39180149"
                        z3="8.0104588"
                        zFract="0.34674971"/>
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                        id="a47"
                        x3="9.97764553"
                        xFract="0.89420289"
                        y3="1.26562471"
                        yFract="0.14109151"
                        z3="8.13421422"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27445808"
                        xFract="0.89471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <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="8.80756257"
                        xFract="0.56836819"
                        y3="5.09643531"
                        yFract="0.56814927"
                        z3="6.04102482"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10271658"
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                        y3="7.34161641"
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                        z3="6.11636148"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39380119"
                        xFract="0.81835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="6.20131028"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68885226"
                        xFract="0.81887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="6.27478164"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96661974"
                        xFract="0.64407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="8.29239454"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26496663"
                        xFract="0.64469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.3270128"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55422353"
                        xFract="0.89420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.45076822"
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                        yFract="0.89171098"
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                        x3="10.11227432"
                        xFract="0.81887415"
                        y3="2.85649081"
                        yFract="0.31844084"
                        z3="5.95822759"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39004169"
                        xFract="0.64407844"
                        y3="1.26553355"
                        yFract="0.14108135"
                        z3="7.97584047"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68838861"
                        xFract="0.64469196"
                        y3="3.51455336"
                        yFract="0.39180149"
                        z3="8.01045871"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97764549"
                        xFract="0.89420289"
                        y3="1.26562467"
                        yFract="0.14109151"
                        z3="8.13421419"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2744581"
                        xFract="0.89471824"
                        y3="3.51374147"
                        yFract="0.39171098"
                        z3="8.17159789"
                        zFract="0.34688657"/>
                  <atom elementType="Cu"
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                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
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                        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="8.80756262"
                        xFract="0.56836819"
                        y3="5.09643533"
                        yFract="0.56814927"
                        z3="6.04102489"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
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                        x3="10.10271661"
                        xFract="0.56888624"
                        y3="7.34161645"
                        yFract="0.81844147"
                        z3="6.1163615"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39380123"
                        xFract="0.81835539"
                        y3="5.09662166"
                        yFract="0.56817004"
                        z3="6.20131033"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
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                        x3="12.68885232"
                        xFract="0.81887415"
                        y3="7.34161081"
                        yFract="0.81844085"
                        z3="6.27478159"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
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                        x3="9.96661969"
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                        y3="5.75065355"
                        yFract="0.64108135"
                        z3="8.29239447"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
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                        x3="11.26496661"
                        xFract="0.64469196"
                        y3="7.99967336"
                        yFract="0.89180149"
                        z3="8.32701271"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
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                        y3="5.75074467"
                        yFract="0.64109151"
                        z3="8.45076819"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a64"
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                        y3="7.99886147"
                        yFract="0.89171098"
                        z3="8.48815189"
                        zFract="0.34688657"/>
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                        x3="3.45890723"
                        xFract="0.22304728"
                        y3="2.0043965"
                        yFract="0.2234496"
                        z3="8.60139906"
                        zFract="0.39222416"/>
                  <atom elementType="H"
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                        y3="6.4895165"
                        yFract="0.7234496"
                        z3="8.91795306"
                        zFract="0.39222416"/>
                  <atom elementType="H"
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                        x3="8.63143523"
                        xFract="0.72304728"
                        y3="2.0043965"
                        yFract="0.2234496"
                        z3="8.91795306"
                        zFract="0.39222416"/>
                  <atom elementType="H"
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                        x3="11.20801323"
                        xFract="0.72304728"
                        y3="6.4895165"
                        yFract="0.7234496"
                        z3="9.23450706"
                        zFract="0.39222416"/>
                  <atom elementType="Br"
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                        x3="4.8019301"
                        xFract="0.22462946"
                        y3="4.31374147"
                        yFract="0.48089477"
                        z3="10.55504391"
                        zFract="0.47660555"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
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                  <bond atomRefs2="a14 a65" order="S"/>
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                  <bond atomRefs2="a26 a30" order="S"/>
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                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
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                  <bond atomRefs2="a28 a30" order="S"/>
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                  <bond atomRefs2="a28 a32" order="S"/>
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                  <bond atomRefs2="a29 a66" order="S"/>
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                  <bond atomRefs2="a31 a61" order="S"/>
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                  <bond atomRefs2="a34 a36" order="S"/>
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                  <bond atomRefs2="a36 a40" order="S"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
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                  <bond atomRefs2="a48 a63" order="S"/>
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                  <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"/>
                  <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="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="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
               </bondArray>
               <formula concise="H4BrCu64">
                  <atomArray count="4 1 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">715.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE H 15Jun2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="3">Cu H Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 1.000 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 4 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <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="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="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.05831"
                           xFract="0.06831045"
                           y3="0.6121"
                           yFract="0.06823675"
                           z3="5.41052"
                           zFract="0.25102776"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35275"
                           xFract="0.0688445"
                           y3="2.85575"
                           yFract="0.31835826"
                           z3="5.48838"
                           zFract="0.24721656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64443"
                           xFract="0.31833595"
                           y3="0.61139"
                           yFract="0.0681576"
                           z3="5.5692"
                           zFract="0.25104836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9402"
                           xFract="0.31894971"
                           y3="2.85592"
                           yFract="0.31837721"
                           z3="5.64677"
                           zFract="0.24721819"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24435"
                           xFract="0.14533445"
                           y3="1.28963"
                           yFract="0.14376761"
                           z3="7.63091"
                           zFract="0.35116436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51532"
                           xFract="0.14463933"
                           y3="3.51456"
                           yFract="0.39180223"
                           z3="7.7004"
                           zFract="0.34705751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79695"
                           xFract="0.39303325"
                           y3="1.27247"
                           yFract="0.14185462"
                           z3="7.80856"
                           zFract="0.35220358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10031"
                           xFract="0.39459393"
                           y3="3.51316"
                           yFract="0.39164615"
                           z3="7.85966"
                           zFract="0.34710987"/>
                     <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="3.6348"
                           xFract="0.06831749"
                           y3="5.09694"
                           yFract="0.56820553"
                           z3="5.72885"
                           zFract="0.25111222"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92925"
                           xFract="0.06884862"
                           y3="7.34066"
                           yFract="0.81833485"
                           z3="5.80513"
                           zFract="0.24722638"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22115"
                           xFract="0.31835912"
                           y3="5.09634"
                           yFract="0.56813865"
                           z3="5.88599"
                           zFract="0.25105937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5163"
                           xFract="0.31889739"
                           y3="7.34115"
                           yFract="0.81838947"
                           z3="5.96287"
                           zFract="0.24719797"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79239"
                           xFract="0.14402076"
                           y3="5.74873"
                           yFract="0.64086691"
                           z3="7.98094"
                           zFract="0.35286854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09674"
                           xFract="0.14709318"
                           y3="7.96392"
                           yFract="0.88781571"
                           z3="7.97095"
                           zFract="0.34493419"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37568"
                           xFract="0.39326349"
                           y3="5.75719"
                           yFract="0.64181003"
                           z3="8.12668"
                           zFract="0.35227188"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68246"
                           xFract="0.39529525"
                           y3="7.99535"
                           yFract="0.89131952"
                           z3="8.16912"
                           zFract="0.3467642"/>
                     <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="6.23078"
                           xFract="0.56832039"
                           y3="0.61182"
                           yFract="0.06820553"
                           z3="5.72824"
                           zFract="0.25108337"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52465"
                           xFract="0.56877491"
                           y3="2.85591"
                           yFract="0.3183761"
                           z3="5.80521"
                           zFract="0.24723112"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81732"
                           xFract="0.81836428"
                           y3="0.61151"
                           yFract="0.06817097"
                           z3="5.88548"
                           zFract="0.2510342"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11262"
                           xFract="0.81896314"
                           y3="2.85549"
                           yFract="0.31832928"
                           z3="5.96311"
                           zFract="0.24720912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39913"
                           xFract="0.64412085"
                           y3="1.28059"
                           yFract="0.14275984"
                           z3="7.95985"
                           zFract="0.35181466"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68947"
                           xFract="0.64543751"
                           y3="3.50301"
                           yFract="0.39051464"
                           z3="8.00101"
                           zFract="0.34632036"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95702"
                           xFract="0.89066008"
                           y3="1.29352"
                           yFract="0.14420127"
                           z3="8.09934"
                           zFract="0.35098914"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27497"
                           xFract="0.89473227"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.17216"
                           zFract="0.34691053"/>
                     <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"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <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="1.05831"
                           xFract="0.06831156"
                           y3="0.61208"
                           yFract="0.06823452"
                           z3="5.41044"
                           zFract="0.25102402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35277"
                           xFract="0.06884532"
                           y3="2.85577"
                           yFract="0.31836049"
                           z3="5.48822"
                           zFract="0.24720893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64444"
                           xFract="0.31833637"
                           y3="0.6114"
                           yFract="0.06815871"
                           z3="5.56917"
                           zFract="0.2510469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94019"
                           xFract="0.31894763"
                           y3="2.85594"
                           yFract="0.31837944"
                           z3="5.64662"
                           zFract="0.24721111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24353"
                           xFract="0.14529628"
                           y3="1.28889"
                           yFract="0.14368512"
                           z3="7.63178"
                           zFract="0.35120898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51533"
                           xFract="0.1446403"
                           y3="3.51456"
                           yFract="0.39180223"
                           z3="7.7002"
                           zFract="0.34704805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7972"
                           xFract="0.39306908"
                           y3="1.27226"
                           yFract="0.14183121"
                           z3="7.80884"
                           zFract="0.35221641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10035"
                           xFract="0.39459668"
                           y3="3.51318"
                           yFract="0.39164838"
                           z3="7.85952"
                           zFract="0.34710312"/>
                     <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="3.63481"
                           xFract="0.06831901"
                           y3="5.09693"
                           yFract="0.56820442"
                           z3="5.72871"
                           zFract="0.25110561"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92928"
                           xFract="0.06884986"
                           y3="7.34069"
                           yFract="0.81833819"
                           z3="5.80497"
                           zFract="0.2472187"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22116"
                           xFract="0.31835953"
                           y3="5.09635"
                           yFract="0.56813976"
                           z3="5.88596"
                           zFract="0.25105791"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5163"
                           xFract="0.31889684"
                           y3="7.34116"
                           yFract="0.81839059"
                           z3="5.96272"
                           zFract="0.24719089"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79244"
                           xFract="0.14402226"
                           y3="5.74879"
                           yFract="0.6408736"
                           z3="7.98078"
                           zFract="0.35286075"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09661"
                           xFract="0.14702008"
                           y3="7.96501"
                           yFract="0.88793722"
                           z3="7.97215"
                           zFract="0.34498932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37586"
                           xFract="0.39329199"
                           y3="5.75699"
                           yFract="0.64178773"
                           z3="8.12691"
                           zFract="0.35228254"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68234"
                           xFract="0.39527809"
                           y3="7.99545"
                           yFract="0.89133067"
                           z3="8.16919"
                           zFract="0.34676768"/>
                     <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="6.23079"
                           xFract="0.56832191"
                           y3="0.61181"
                           yFract="0.06820442"
                           z3="5.72812"
                           zFract="0.2510777"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5247"
                           xFract="0.56877863"
                           y3="2.85593"
                           yFract="0.31837833"
                           z3="5.80505"
                           zFract="0.2472234"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81731"
                           xFract="0.81836332"
                           y3="0.61151"
                           yFract="0.06817097"
                           z3="5.88546"
                           zFract="0.25103329"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11261"
                           xFract="0.81896051"
                           y3="2.85552"
                           yFract="0.31833262"
                           z3="5.96296"
                           zFract="0.24720203"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39885"
                           xFract="0.64411933"
                           y3="1.28013"
                           yFract="0.14270856"
                           z3="7.96034"
                           zFract="0.35183934"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68944"
                           xFract="0.64541462"
                           y3="3.50337"
                           yFract="0.39055477"
                           z3="8.0013"
                           zFract="0.34633352"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95765"
                           xFract="0.89076818"
                           y3="1.29267"
                           yFract="0.14410651"
                           z3="8.10041"
                           zFract="0.35103919"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27496"
                           xFract="0.89473241"
                           y3="3.51436"
                           yFract="0.39177993"
                           z3="8.17214"
                           zFract="0.34690965"/>
                     <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"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31841066"
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                     <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 a45" order="S"/>
                     <bond atomRefs2="a41 a42" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" 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="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <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="1.05828"
                           xFract="0.06828422"
                           y3="0.61252"
                           yFract="0.06828357"
                           z3="5.41031"
                           zFract="0.25101724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35273"
                           xFract="0.06882202"
                           y3="2.85612"
                           yFract="0.31839951"
                           z3="5.48721"
                           zFract="0.24716084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64475"
                           xFract="0.31837522"
                           y3="0.61124"
                           yFract="0.06814087"
                           z3="5.5664"
                           zFract="0.25091567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94049"
                           xFract="0.31897052"
                           y3="2.85605"
                           yFract="0.3183917"
                           z3="5.64575"
                           zFract="0.24716904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2298"
                           xFract="0.14461435"
                           y3="1.27727"
                           yFract="0.14238972"
                           z3="7.64358"
                           zFract="0.35182437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51543"
                           xFract="0.14462887"
                           y3="3.51494"
                           yFract="0.39184459"
                           z3="7.70064"
                           zFract="0.34706787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80226"
                           xFract="0.39377588"
                           y3="1.26834"
                           yFract="0.14139421"
                           z3="7.81148"
                           zFract="0.35233284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10054"
                           xFract="0.39462171"
                           y3="3.51306"
                           yFract="0.39163501"
                           z3="7.85987"
                           zFract="0.34711927"/>
                     <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="3.63487"
                           xFract="0.06830093"
                           y3="5.09736"
                           yFract="0.56825235"
                           z3="5.72779"
                           zFract="0.25106134"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9288"
                           xFract="0.068834"
                           y3="7.34014"
                           yFract="0.81827688"
                           z3="5.80384"
                           zFract="0.24716772"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22118"
                           xFract="0.31835647"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.88362"
                           zFract="0.25094737"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51709"
                           xFract="0.31898042"
                           y3="7.34103"
                           yFract="0.8183761"
                           z3="5.96137"
                           zFract="0.24712517"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7920"
                           xFract="0.14399361"
                           y3="5.74854"
                           yFract="0.64084573"
                           z3="7.98106"
                           zFract="0.35287564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09452"
                           xFract="0.14586236"
                           y3="7.98222"
                           yFract="0.88985579"
                           z3="7.99262"
                           zFract="0.34593176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38045"
                           xFract="0.39388839"
                           y3="5.75424"
                           yFract="0.64148116"
                           z3="8.12902"
                           zFract="0.35237337"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68037"
                           xFract="0.39502547"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.16984"
                           zFract="0.34680214"/>
                     <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="6.23092"
                           xFract="0.5683156"
                           y3="0.61215"
                           yFract="0.06824232"
                           z3="5.72762"
                           zFract="0.25105318"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52432"
                           xFract="0.56873635"
                           y3="2.85603"
                           yFract="0.31838947"
                           z3="5.80404"
                           zFract="0.24717671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8174"
                           xFract="0.81837035"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.88272"
                           zFract="0.25090379"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11301"
                           xFract="0.81899085"
                           y3="2.85567"
                           yFract="0.31834934"
                           z3="5.96152"
                           zFract="0.24713273"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39356"
                           xFract="0.6440289"
                           y3="1.27255"
                           yFract="0.14186354"
                           z3="7.96603"
                           zFract="0.35213555"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68897"
                           xFract="0.64503044"
                           y3="3.50947"
                           yFract="0.39123479"
                           z3="8.00709"
                           zFract="0.34659768"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96898"
                           xFract="0.89261805"
                           y3="1.27908"
                           yFract="0.1425915"
                           z3="8.11517"
                           zFract="0.35172513"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27464"
                           xFract="0.89474701"
                           y3="3.51354"
                           yFract="0.39168852"
                           z3="8.17114"
                           zFract="0.3468648"/>
                     <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="8.80755"
                           xFract="0.56832118"
                           y3="5.09726"
                           yFract="0.56824121"
                           z3="6.04429"
                           zFract="0.25105852"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10145"
                           xFract="0.56879637"
                           y3="7.34103"
                           yFract="0.8183761"
                           z3="6.11964"
                           zFract="0.24713034"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39392"
                           xFract="0.81837196"
                           y3="5.09653"
                           yFract="0.56815983"
                           z3="6.19991"
                           zFract="0.25093416"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68949"
                           xFract="0.81897304"
                           y3="7.34094"
                           yFract="0.81836606"
                           z3="6.27838"
                           zFract="0.24714719"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96948"
                           xFract="0.64418853"
                           y3="5.75365"
                           yFract="0.64141539"
                           z3="8.28731"
                           zFract="0.35236699"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26354"
                           xFract="0.64496406"
                           y3="7.99229"
                           yFract="0.89097839"
                           z3="8.32095"
                           zFract="0.3464803"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55504"
                           xFract="0.89428485"
                           y3="5.75069"
                           yFract="0.64108541"
                           z3="8.44953"
                           zFract="0.35255987"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85047"
                           xFract="0.89494015"
                           y3="7.99388"
                           yFract="0.89115564"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <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="1.05729"
                           xFract="0.06777648"
                           y3="0.61994"
                           yFract="0.06911075"
                           z3="5.42055"
                           zFract="0.25149052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34859"
                           xFract="0.06843072"
                           y3="2.85596"
                           yFract="0.31838167"
                           z3="5.5005"
                           zFract="0.24779967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64643"
                           xFract="0.31864035"
                           y3="0.60939"
                           yFract="0.06793464"
                           z3="5.54581"
                           zFract="0.2499431"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94521"
                           xFract="0.31950952"
                           y3="2.85456"
                           yFract="0.3182256"
                           z3="5.66014"
                           zFract="0.24783639"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2233"
                           xFract="0.1439566"
                           y3="1.2778"
                           yFract="0.14244881"
                           z3="7.62597"
                           zFract="0.35101194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51393"
                           xFract="0.14429062"
                           y3="3.51842"
                           yFract="0.39223254"
                           z3="7.73297"
                           zFract="0.34859073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81212"
                           xFract="0.39503275"
                           y3="1.26287"
                           yFract="0.14078442"
                           z3="7.79556"
                           zFract="0.3515629"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09509"
                           xFract="0.39429758"
                           y3="3.50941"
                           yFract="0.39122811"
                           z3="7.88317"
                           zFract="0.34823968"/>
                     <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="3.6344"
                           xFract="0.06791676"
                           y3="5.10346"
                           yFract="0.56893238"
                           z3="5.73856"
                           zFract="0.25156031"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92037"
                           xFract="0.06852723"
                           y3="7.33099"
                           yFract="0.81725684"
                           z3="5.81689"
                           zFract="0.24782263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22085"
                           xFract="0.31834734"
                           y3="5.09603"
                           yFract="0.56810409"
                           z3="5.86797"
                           zFract="0.25021111"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52404"
                           xFract="0.31983105"
                           y3="7.33781"
                           yFract="0.81801713"
                           z3="5.96941"
                           zFract="0.24748958"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78056"
                           xFract="0.14347807"
                           y3="5.73791"
                           yFract="0.6396607"
                           z3="8.00579"
                           zFract="0.35409241"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09452"
                           xFract="0.145924"
                           y3="7.98111"
                           yFract="0.88973205"
                           z3="8.0045"
                           zFract="0.34649375"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39545"
                           xFract="0.395154"
                           y3="5.75756"
                           yFract="0.64185128"
                           z3="8.1151"
                           zFract="0.35166822"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67987"
                           xFract="0.39526812"
                           y3="7.99133"
                           yFract="0.89087137"
                           z3="8.16487"
                           zFract="0.34657801"/>
                     <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="6.23119"
                           xFract="0.56804849"
                           y3="0.61743"
                           yFract="0.06883093"
                           z3="5.73949"
                           zFract="0.25160325"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51439"
                           xFract="0.56786698"
                           y3="2.8544"
                           yFract="0.31820776"
                           z3="5.81857"
                           zFract="0.24789317"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81862"
                           xFract="0.81847273"
                           y3="0.61182"
                           yFract="0.06820553"
                           z3="5.86128"
                           zFract="0.24988891"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1181"
                           xFract="0.81965113"
                           y3="2.85264"
                           yFract="0.31801156"
                           z3="5.96985"
                           zFract="0.24751586"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38556"
                           xFract="0.6433983"
                           y3="1.26998"
                           yFract="0.14157704"
                           z3="7.94748"
                           zFract="0.3512883"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68943"
                           xFract="0.64482002"
                           y3="3.51406"
                           yFract="0.39174649"
                           z3="8.01796"
                           zFract="0.34710121"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98094"
                           xFract="0.89380692"
                           y3="1.27849"
                           yFract="0.14252573"
                           z3="8.09594"
                           zFract="0.35078491"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27402"
                           xFract="0.8949403"
                           y3="3.50898"
                           yFract="0.39118017"
                           z3="8.16462"
                           zFract="0.34656679"/>
                     <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="8.80812"
                           xFract="0.56809362"
                           y3="5.10235"
                           yFract="0.56880864"
                           z3="6.05634"
                           zFract="0.25161653"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09399"
                           xFract="0.56824129"
                           y3="7.33804"
                           yFract="0.81804277"
                           z3="6.12838"
                           zFract="0.24756894"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39573"
                           xFract="0.81853749"
                           y3="5.0967"
                           yFract="0.56817878"
                           z3="6.18307"
                           zFract="0.25013465"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6939"
                           xFract="0.81962868"
                           y3="7.33681"
                           yFract="0.81790565"
                           z3="6.28932"
                           zFract="0.24765718"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9621"
                           xFract="0.64352124"
                           y3="5.75282"
                           yFract="0.64132286"
                           z3="8.27197"
                           zFract="0.35166639"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26264"
                           xFract="0.64478044"
                           y3="7.99403"
                           yFract="0.89117237"
                           z3="8.3332"
                           zFract="0.34705757"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55965"
                           xFract="0.8946444"
                           y3="5.75224"
                           yFract="0.6412582"
                           z3="8.43491"
                           zFract="0.35185466"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84995"
                           xFract="0.89508979"
                           y3="7.99028"
                           yFract="0.89075432"
                           z3="8.47007"
                           zFract="0.34605149"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45213"
                           xFract="0.22263575"
                           y3="2.00001"
                           yFract="0.22296059"
                           z3="8.6006"
                           zFract="0.39221337"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.04613"
                           xFract="0.22261726"
                           y3="6.51579"
                           yFract="0.72637856"
                           z3="8.90815"
                           zFract="0.39168736"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.63046"
                           xFract="0.7226013"
                           y3="2.01073"
                           yFract="0.22415565"
                           z3="8.92825"
                           zFract="0.39270189"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.20758"
                           xFract="0.72272033"
                           y3="6.49465"
                           yFract="0.72402188"
                           z3="9.24475"
                           zFract="0.39269979"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="4.80366"
                           xFract="0.22480898"
                           y3="4.31352"
                           yFract="0.48087008"
                           z3="10.46202"
                           zFract="0.47221489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                  <formula concise="H4BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.27381"
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                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           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"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62983"
                           yFract="0.07021328"
                           z3="5.43419"
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                           yFract="0.31835938"
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                           zFract="0.24865145"/>
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                           y3="0.60693"
                           yFract="0.0676604"
                           z3="5.51837"
                           zFract="0.24864699"/>
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                           xFract="0.3202286"
                           y3="2.85256"
                           yFract="0.31800264"
                           z3="5.67934"
                           zFract="0.24872685"/>
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                           y3="1.2785"
                           yFract="0.14252684"
                           z3="7.6025"
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                           y3="3.52306"
                           yFract="0.3927498"
                           z3="7.77607"
                           zFract="0.3506209"/>
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                           y3="1.25559"
                           yFract="0.13997284"
                           z3="7.77433"
                           zFract="0.35053613"/>
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                           y3="3.50455"
                           yFract="0.39068631"
                           z3="7.91425"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.56983871"
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                           yFract="0.81589902"
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                           z3="5.8471"
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                           yFract="0.81754"
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                           yFract="0.63807992"
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                     <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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05336"
                           xFract="0.06574843"
                           y3="0.64962"
                           yFract="0.07241947"
                           z3="5.46148"
                           zFract="0.25338212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33201"
                           xFract="0.06686189"
                           y3="2.85535"
                           yFract="0.31831367"
                           z3="5.55366"
                           zFract="0.250355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65313"
                           xFract="0.31969837"
                           y3="0.6020"
                           yFract="0.0671108"
                           z3="5.46347"
                           zFract="0.24605382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96409"
                           xFract="0.32166662"
                           y3="2.84858"
                           yFract="0.31755895"
                           z3="5.71773"
                           zFract="0.25050724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19729"
                           xFract="0.14132574"
                           y3="1.2799"
                           yFract="0.14268292"
                           z3="7.55555"
                           zFract="0.34776321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50793"
                           xFract="0.1429382"
                           y3="3.53233"
                           yFract="0.39378322"
                           z3="7.86227"
                           zFract="0.35468126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85158"
                           xFract="0.40006104"
                           y3="1.24101"
                           yFract="0.13834747"
                           z3="7.73187"
                           zFract="0.34848259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0733"
                           xFract="0.3930009"
                           y3="3.49483"
                           yFract="0.38960273"
                           z3="7.97639"
                           zFract="0.35272219"/>
                     <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="3.63251"
                           xFract="0.06637911"
                           y3="5.12786"
                           yFract="0.57165249"
                           z3="5.78163"
                           zFract="0.25355574"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.88664"
                           xFract="0.06729695"
                           y3="7.29443"
                           yFract="0.81318114"
                           z3="5.86909"
                           zFract="0.25044223"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21954"
                           xFract="0.31831178"
                           y3="5.09439"
                           yFract="0.56792126"
                           z3="5.80536"
                           zFract="0.2472656"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.55184"
                           xFract="0.3232319"
                           y3="7.32496"
                           yFract="0.81658462"
                           z3="6.00158"
                           zFract="0.24894762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7348"
                           xFract="0.14141643"
                           y3="5.69538"
                           yFract="0.63491947"
                           z3="8.10469"
                           zFract="0.35895858"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0945"
                           xFract="0.14616807"
                           y3="7.97668"
                           yFract="0.88923819"
                           z3="8.05201"
                           zFract="0.34874129"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.45547"
                           xFract="0.40021891"
                           y3="5.77083"
                           yFract="0.64333061"
                           z3="8.05944"
                           zFract="0.34884852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67786"
                           xFract="0.39623887"
                           y3="7.97035"
                           yFract="0.88853253"
                           z3="8.14497"
                           zFract="0.34568057"/>
                     <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="6.23227"
                           xFract="0.56698007"
                           y3="0.63855"
                           yFract="0.07118539"
                           z3="5.7870"
                           zFract="0.25380494"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47468"
                           xFract="0.56438939"
                           y3="2.8479"
                           yFract="0.31748314"
                           z3="5.87668"
                           zFract="0.25075847"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82347"
                           xFract="0.81887825"
                           y3="0.61296"
                           yFract="0.06833262"
                           z3="5.77549"
                           zFract="0.24582805"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13846"
                           xFract="0.82229115"
                           y3="2.84054"
                           yFract="0.31666265"
                           z3="6.00316"
                           zFract="0.24904787"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35356"
                           xFract="0.64087645"
                           y3="1.25969"
                           yFract="0.14042991"
                           z3="7.87331"
                           zFract="0.34790073"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69126"
                           xFract="0.64397626"
                           y3="3.53244"
                           yFract="0.39379548"
                           z3="8.06146"
                           zFract="0.34911624"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02881"
                           xFract="0.89856697"
                           y3="1.2761"
                           yFract="0.14225929"
                           z3="8.01903"
                           zFract="0.3470245"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27153"
                           xFract="0.8957125"
                           y3="3.49074"
                           yFract="0.38914678"
                           z3="8.13851"
                           zFract="0.34537336"/>
                     <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="8.81041"
                           xFract="0.56718382"
                           y3="5.12272"
                           yFract="0.57107948"
                           z3="6.10453"
                           zFract="0.25384804"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06416"
                           xFract="0.56602027"
                           y3="7.32611"
                           yFract="0.81671282"
                           z3="6.16333"
                           zFract="0.24932282"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40299"
                           xFract="0.81919984"
                           y3="5.09741"
                           yFract="0.56825793"
                           z3="6.11571"
                           zFract="0.24693652"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71155"
                           xFract="0.82225107"
                           y3="7.32031"
                           yFract="0.81606624"
                           z3="6.33312"
                           zFract="0.24969896"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93259"
                           xFract="0.64085192"
                           y3="5.74952"
                           yFract="0.64095498"
                           z3="8.21061"
                           zFract="0.34886396"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25906"
                           xFract="0.64404566"
                           y3="8.00103"
                           yFract="0.89195272"
                           z3="8.3822"
                           zFract="0.34936654"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57812"
                           xFract="0.89608606"
                           y3="5.75843"
                           yFract="0.64194826"
                           z3="8.37642"
                           zFract="0.34903324"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84786"
                           xFract="0.8956863"
                           y3="7.9759"
                           yFract="0.88915124"
                           z3="8.43404"
                           zFract="0.34438273"/>
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                           id="a65"
                           x3="3.42874"
                           xFract="0.2211994"
                           y3="1.98516"
                           yFract="0.22130512"
                           z3="8.59277"
                           zFract="0.39193648"/>
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                           id="a66"
                           x3="6.0825"
                           xFract="0.22101908"
                           y3="6.60788"
                           yFract="0.73664473"
                           z3="8.87016"
                           zFract="0.3896374"/>
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                           id="a67"
                           x3="8.62779"
                           xFract="0.72123148"
                           y3="2.03075"
                           yFract="0.22638748"
                           z3="8.9593"
                           zFract="0.39414016"/>
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                           id="a68"
                           x3="11.20667"
                           xFract="0.72161337"
                           y3="6.5130"
                           yFract="0.72606753"
                           z3="9.27461"
                           zFract="0.39407965"/>
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                           x3="4.80992"
                           xFract="0.22542465"
                           y3="4.31333"
                           yFract="0.4808489"
                           z3="10.13572"
                           zFract="0.45681223"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4BrCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05546"
                           xFract="0.06683215"
                           y3="0.63376"
                           yFract="0.0706514"
                           z3="5.43961"
                           zFract="0.25237139"/>
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                           x3="2.34087"
                           xFract="0.06770001"
                           y3="2.85568"
                           yFract="0.31835046"
                           z3="5.52525"
                           zFract="0.24898937"/>
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                           id="a11"
                           x3="3.64955"
                           xFract="0.31913297"
                           y3="0.60595"
                           yFract="0.06755115"
                           z3="5.50748"
                           zFract="0.2481326"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9540"
                           xFract="0.32051413"
                           y3="2.85177"
                           yFract="0.31791457"
                           z3="5.68695"
                           zFract="0.24907977"/>
                     <atom elementType="Cu"
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                           x3="2.21119"
                           xFract="0.14273157"
                           y3="1.27878"
                           yFract="0.14255806"
                           z3="7.59319"
                           zFract="0.34949968"/>
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                           x3="3.51113"
                           xFract="0.14366012"
                           y3="3.5249"
                           yFract="0.39295493"
                           z3="7.79317"
                           zFract="0.35142639"/>
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                           x3="4.83049"
                           xFract="0.39737379"
                           y3="1.25269"
                           yFract="0.13964955"
                           z3="7.7659"
                           zFract="0.35012844"/>
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                           id="a16"
                           x3="6.08494"
                           xFract="0.39369349"
                           y3="3.50262"
                           yFract="0.39047116"
                           z3="7.92657"
                           zFract="0.3503266"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06720086"
                           y3="5.11482"
                           yFract="0.57019879"
                           z3="5.75861"
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                           x3="4.90466"
                           xFract="0.06795377"
                           y3="7.31397"
                           yFract="0.81535946"
                           z3="5.84119"
                           zFract="0.24904212"/>
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                           xFract="0.31833057"
                           y3="5.09527"
                           yFract="0.56801936"
                           z3="5.83882"
                           zFract="0.24883973"/>
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                           xFract="0.32141396"
                           y3="7.33183"
                           yFract="0.81735048"
                           z3="5.98439"
                           zFract="0.24816853"/>
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                           xFract="0.14251766"
                           y3="5.71811"
                           yFract="0.6374534"
                           z3="8.05184"
                           zFract="0.35635821"/>
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                           xFract="0.14603743"
                           y3="7.97905"
                           yFract="0.8895024"
                           z3="8.02662"
                           zFract="0.34754017"/>
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                           x3="7.4234"
                           xFract="0.39751259"
                           y3="5.76374"
                           yFract="0.64254022"
                           z3="8.08919"
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                           xFract="0.3957198"
                           y3="7.98156"
                           yFract="0.88978221"
                           z3="8.1556"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
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                           z3="5.50014"
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                           xFract="0.14342656"
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                           z3="7.80988"
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                           z3="7.9391"
                           zFract="0.35091141"/>
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                           z3="1.59037"
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                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
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                           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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                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.10934"
                           yFract="0.56958788"
                           z3="5.76305"
                           zFract="0.2527029"/>
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                           y3="7.31147"
                           yFract="0.81508076"
                           z3="5.84571"
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                           xFract="0.31828911"
                           y3="5.09351"
                           yFract="0.56782316"
                           z3="5.8388"
                           zFract="0.24884588"/>
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                           y3="7.33336"
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                           z3="8.08297"
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                           y3="7.98627"
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                           zFract="0.15000403"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05768"
                           xFract="0.0680402"
                           y3="0.61587"
                           yFract="0.06865703"
                           z3="5.43023"
                           zFract="0.2519526"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36018"
                           xFract="0.06894299"
                           y3="2.86691"
                           yFract="0.31960237"
                           z3="5.53539"
                           zFract="0.24939299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65063"
                           xFract="0.31930567"
                           y3="0.60472"
                           yFract="0.06741403"
                           z3="5.48465"
                           zFract="0.24705512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94355"
                           xFract="0.31894034"
                           y3="2.86192"
                           yFract="0.31904609"
                           z3="5.70563"
                           zFract="0.24997372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22521"
                           xFract="0.14438556"
                           y3="1.2734"
                           yFract="0.1419583"
                           z3="7.58403"
                           zFract="0.34903632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49883"
                           xFract="0.14293205"
                           y3="3.5166"
                           yFract="0.39202964"
                           z3="7.84513"
                           zFract="0.35392564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80876"
                           xFract="0.39561256"
                           y3="1.24658"
                           yFract="0.13896841"
                           z3="7.74908"
                           zFract="0.34940829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08746"
                           xFract="0.3935617"
                           y3="3.50938"
                           yFract="0.39122476"
                           z3="7.96552"
                           zFract="0.35214452"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63871"
                           xFract="0.06864825"
                           y3="5.09779"
                           yFract="0.56830029"
                           z3="5.7724"
                           zFract="0.25315288"/>
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                           id="a26"
                           x3="4.91673"
                           xFract="0.06955199"
                           y3="7.3062"
                           yFract="0.81449326"
                           z3="5.85524"
                           zFract="0.24968272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21577"
                           xFract="0.31820224"
                           y3="5.0898"
                           yFract="0.56740957"
                           z3="5.83875"
                           zFract="0.24885847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52463"
                           xFract="0.31995694"
                           y3="7.33657"
                           yFract="0.8178789"
                           z3="5.98095"
                           zFract="0.24803405"/>
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                           x3="4.76609"
                           xFract="0.14296894"
                           y3="5.72189"
                           yFract="0.63787479"
                           z3="8.09298"
                           zFract="0.3582719"/>
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                           id="a30"
                           x3="6.09162"
                           xFract="0.14444864"
                           y3="8.00263"
                           yFract="0.89213109"
                           z3="8.04287"
                           zFract="0.34827531"/>
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                           x3="7.41664"
                           xFract="0.3965626"
                           y3="5.76908"
                           yFract="0.64313552"
                           z3="8.06985"
                           zFract="0.34945432"/>
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                           x3="8.67804"
                           xFract="0.39482079"
                           y3="7.9962"
                           yFract="0.89141428"
                           z3="8.15279"
                           zFract="0.34600559"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23258"
                           xFract="0.56857213"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.75241"
                           zFract="0.25222012"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49474"
                           xFract="0.56544831"
                           y3="2.86375"
                           yFract="0.3192501"
                           z3="5.86236"
                           zFract="0.24999893"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82229"
                           xFract="0.81885581"
                           y3="0.61131"
                           yFract="0.06814868"
                           z3="5.79695"
                           zFract="0.24684604"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11532"
                           xFract="0.81929078"
                           y3="2.85429"
                           yFract="0.3181955"
                           z3="5.98059"
                           zFract="0.24802751"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a47 a67" 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="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="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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05767"
                           xFract="0.06829467"
                           y3="0.61127"
                           yFract="0.06814422"
                           z3="5.42235"
                           zFract="0.25158877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36736"
                           xFract="0.06947489"
                           y3="2.86983"
                           yFract="0.31992789"
                           z3="5.53431"
                           zFract="0.24931647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65041"
                           xFract="0.31925164"
                           y3="0.60531"
                           yFract="0.0674798"
                           z3="5.48599"
                           zFract="0.24711795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94054"
                           xFract="0.31851167"
                           y3="2.8644"
                           yFract="0.31932256"
                           z3="5.70793"
                           zFract="0.25008671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22429"
                           xFract="0.144466"
                           y3="1.27035"
                           yFract="0.14161828"
                           z3="7.58234"
                           zFract="0.34896439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48926"
                           xFract="0.14203974"
                           y3="3.51601"
                           yFract="0.39196387"
                           z3="7.84953"
                           zFract="0.3541617"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8050"
                           xFract="0.39539904"
                           y3="1.24388"
                           yFract="0.13866742"
                           z3="7.74472"
                           zFract="0.34921807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09645"
                           xFract="0.39451512"
                           y3="3.50786"
                           yFract="0.39105531"
                           z3="7.9657"
                           zFract="0.3521296"/>
                     <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="3.64015"
                           xFract="0.06909009"
                           y3="5.09234"
                           yFract="0.56769273"
                           z3="5.77651"
                           zFract="0.25335161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9213"
                           xFract="0.07011036"
                           y3="7.3041"
                           yFract="0.81425915"
                           z3="5.85572"
                           zFract="0.24969568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21425"
                           xFract="0.31818636"
                           y3="5.08744"
                           yFract="0.56714648"
                           z3="5.84764"
                           zFract="0.24928595"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51979"
                           xFract="0.31942855"
                           y3="7.33766"
                           yFract="0.81800041"
                           z3="5.97609"
                           zFract="0.24781705"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76787"
                           xFract="0.14188211"
                           y3="5.74456"
                           yFract="0.64040204"
                           z3="8.08202"
                           zFract="0.35771214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09065"
                           xFract="0.14345194"
                           y3="8.01889"
                           yFract="0.89394375"
                           z3="8.04215"
                           zFract="0.348217"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41518"
                           xFract="0.39630041"
                           y3="5.77126"
                           yFract="0.64337855"
                           z3="8.06355"
                           zFract="0.34915785"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67795"
                           xFract="0.39452166"
                           y3="8.00143"
                           yFract="0.89199732"
                           z3="8.15181"
                           zFract="0.3459509"/>
                     <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="6.23318"
                           xFract="0.56892167"
                           y3="0.60517"
                           yFract="0.06746419"
                           z3="5.74734"
                           zFract="0.25198811"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49481"
                           xFract="0.56524795"
                           y3="2.86748"
                           yFract="0.31966592"
                           z3="5.86371"
                           zFract="0.25005615"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82262"
                           xFract="0.81893824"
                           y3="0.6104"
                           yFract="0.06804723"
                           z3="5.79919"
                           zFract="0.24695222"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11128"
                           xFract="0.81883361"
                           y3="2.85549"
                           yFract="0.31832928"
                           z3="5.97601"
                           zFract="0.24782122"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40413"
                           xFract="0.64531331"
                           y3="1.26782"
                           yFract="0.14133624"
                           z3="7.90921"
                           zFract="0.34943391"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68856"
                           xFract="0.64475314"
                           y3="3.51375"
                           yFract="0.39171193"
                           z3="8.07289"
                           zFract="0.34969416"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97766"
                           xFract="0.89377807"
                           y3="1.2733"
                           yFract="0.14194715"
                           z3="8.05688"
                           zFract="0.34896138"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27092"
                           xFract="0.89417474"
                           y3="3.51737"
                           yFract="0.39211548"
                           z3="8.14601"
                           zFract="0.34568426"/>
                     <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"
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                           xFract="0.91843459"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0554"
                           xFract="0.06803804"
                           y3="0.61194"
                           yFract="0.06821891"
                           z3="5.40062"
                           zFract="0.25056964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37712"
                           xFract="0.07028728"
                           y3="2.87219"
                           yFract="0.32019099"
                           z3="5.5290"
                           zFract="0.249034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64911"
                           xFract="0.31905489"
                           y3="0.60659"
                           yFract="0.06762249"
                           z3="5.49421"
                           zFract="0.24750713"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93924"
                           xFract="0.31836101"
                           y3="2.86485"
                           yFract="0.31937273"
                           z3="5.70864"
                           zFract="0.25012319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21124"
                           xFract="0.14336279"
                           y3="1.2675"
                           yFract="0.14130057"
                           z3="7.57687"
                           zFract="0.34874889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4695"
                           xFract="0.14016185"
                           y3="3.51543"
                           yFract="0.39189921"
                           z3="7.85128"
                           zFract="0.3543022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80387"
                           xFract="0.39542919"
                           y3="1.24137"
                           yFract="0.1383876"
                           z3="7.73534"
                           zFract="0.34878326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11658"
                           xFract="0.3966881"
                           y3="3.50377"
                           yFract="0.39059936"
                           z3="7.95369"
                           zFract="0.35151208"/>
                     <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="3.64113"
                           xFract="0.06948746"
                           y3="5.08689"
                           yFract="0.56708516"
                           z3="5.78226"
                           zFract="0.253629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92559"
                           xFract="0.07073607"
                           y3="7.3003"
                           yFract="0.81383553"
                           z3="5.8500"
                           zFract="0.24941995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21158"
                           xFract="0.31824313"
                           y3="5.08177"
                           yFract="0.56651439"
                           z3="5.87036"
                           zFract="0.25037436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51479"
                           xFract="0.31894967"
                           y3="7.33758"
                           yFract="0.81799149"
                           z3="5.96442"
                           zFract="0.24728138"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77544"
                           xFract="0.13901822"
                           y3="5.80931"
                           yFract="0.64762035"
                           z3="8.03504"
                           zFract="0.35536707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09093"
                           xFract="0.14173589"
                           y3="8.05028"
                           yFract="0.8974431"
                           z3="8.04128"
                           zFract="0.34812275"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41616"
                           xFract="0.39576653"
                           y3="5.78258"
                           yFract="0.6446405"
                           z3="8.04916"
                           zFract="0.34845763"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67816"
                           xFract="0.39422877"
                           y3="8.00707"
                           yFract="0.89262606"
                           z3="8.14665"
                           zFract="0.34569759"/>
                     <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="6.23532"
                           xFract="0.56933399"
                           y3="0.60147"
                           yFract="0.06705172"
                           z3="5.7367"
                           zFract="0.25148644"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49363"
                           xFract="0.56503559"
                           y3="2.86925"
                           yFract="0.31986324"
                           z3="5.86147"
                           zFract="0.24995099"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82293"
                           xFract="0.81909316"
                           y3="0.60815"
                           yFract="0.0677964"
                           z3="5.8113"
                           zFract="0.24752607"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10697"
                           xFract="0.81854915"
                           y3="2.85311"
                           yFract="0.31806395"
                           z3="5.96727"
                           zFract="0.24742555"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40432"
                           xFract="0.64553992"
                           y3="1.26407"
                           yFract="0.14091819"
                           z3="7.91176"
                           zFract="0.34955985"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69445"
                           xFract="0.64454894"
                           y3="3.52768"
                           yFract="0.39326484"
                           z3="8.07797"
                           zFract="0.34989342"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97371"
                           xFract="0.89318467"
                           y3="1.27711"
                           yFract="0.14237189"
                           z3="8.06414"
                           zFract="0.34930872"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26547"
                           xFract="0.89342635"
                           y3="3.52136"
                           yFract="0.39256029"
                           z3="8.14078"
                           zFract="0.34544673"/>
                     <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"
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                           yFract="0.31894464"
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                     <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 a45" order="S"/>
                     <bond atomRefs2="a41 a42" 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 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05154"
                           xFract="0.0671568"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.39437"
                           zFract="0.25027082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37359"
                           xFract="0.07005934"
                           y3="2.87015"
                           yFract="0.31996357"
                           z3="5.52818"
                           zFract="0.24900893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64741"
                           xFract="0.31895442"
                           y3="0.60544"
                           yFract="0.06749429"
                           z3="5.4940"
                           zFract="0.24750405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94199"
                           xFract="0.3188784"
                           y3="2.86032"
                           yFract="0.31886772"
                           z3="5.70415"
                           zFract="0.24991111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19915"
                           xFract="0.14182095"
                           y3="1.27422"
                           yFract="0.14204971"
                           z3="7.56974"
                           zFract="0.34843638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47111"
                           xFract="0.14051295"
                           y3="3.51191"
                           yFract="0.3915068"
                           z3="7.85351"
                           zFract="0.35440857"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80621"
                           xFract="0.39542771"
                           y3="1.24547"
                           yFract="0.13884467"
                           z3="7.73074"
                           zFract="0.34855278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11529"
                           xFract="0.39621633"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.94064"
                           zFract="0.35089006"/>
                     <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="3.63779"
                           xFract="0.069018"
                           y3="5.08953"
                           yFract="0.56737947"
                           z3="5.77684"
                           zFract="0.25337868"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92122"
                           xFract="0.06999656"
                           y3="7.30601"
                           yFract="0.81447208"
                           z3="5.84103"
                           zFract="0.24900009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2128"
                           xFract="0.31846657"
                           y3="5.07987"
                           yFract="0.56630257"
                           z3="5.86774"
                           zFract="0.25025049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51778"
                           xFract="0.31919539"
                           y3="7.33836"
                           yFract="0.81807845"
                           z3="5.96184"
                           zFract="0.2471498"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78752"
                           xFract="0.13917193"
                           y3="5.82757"
                           yFract="0.64965597"
                           z3="8.00727"
                           zFract="0.35399237"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09346"
                           xFract="0.14164226"
                           y3="8.05637"
                           yFract="0.89812201"
                           z3="8.03987"
                           zFract="0.3480388"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42415"
                           xFract="0.39586362"
                           y3="5.79474"
                           yFract="0.64599609"
                           z3="8.04199"
                           zFract="0.34807621"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67949"
                           xFract="0.39441453"
                           y3="8.00604"
                           yFract="0.89251124"
                           z3="8.14087"
                           zFract="0.34542294"/>
                     <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="6.23683"
                           xFract="0.56920452"
                           y3="0.60643"
                           yFract="0.06760466"
                           z3="5.73524"
                           zFract="0.25140496"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49574"
                           xFract="0.56564104"
                           y3="2.86202"
                           yFract="0.31905724"
                           z3="5.85745"
                           zFract="0.24976743"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82232"
                           xFract="0.81904085"
                           y3="0.60803"
                           yFract="0.06778302"
                           z3="5.81323"
                           zFract="0.24761903"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10864"
                           xFract="0.81892882"
                           y3="2.84918"
                           yFract="0.31762584"
                           z3="5.96822"
                           zFract="0.24747208"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39623"
                           xFract="0.64459686"
                           y3="1.26697"
                           yFract="0.14124148"
                           z3="7.91113"
                           zFract="0.34954865"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69831"
                           xFract="0.64481045"
                           y3="3.52969"
                           yFract="0.39348891"
                           z3="8.07481"
                           zFract="0.34972993"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97904"
                           xFract="0.89321788"
                           y3="1.28579"
                           yFract="0.14333953"
                           z3="8.06484"
                           zFract="0.34931185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26194"
                           xFract="0.89309456"
                           y3="3.52119"
                           yFract="0.39254134"
                           z3="8.13492"
                           zFract="0.34518091"/>
                     <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="8.81317"
                           xFract="0.56933367"
                           y3="5.08881"
                           yFract="0.5672992"
                           z3="6.05067"
                           zFract="0.25135723"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09624"
                           xFract="0.56860817"
                           y3="7.33535"
                           yFract="0.81774289"
                           z3="6.13937"
                           zFract="0.24808512"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39864"
                           xFract="0.81919639"
                           y3="5.0899"
                           yFract="0.56742072"
                           z3="6.13642"
                           zFract="0.24793808"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68947"
                           xFract="0.81927431"
                           y3="7.33548"
                           yFract="0.81775738"
                           z3="6.29136"
                           zFract="0.24776837"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9728"
                           xFract="0.64371758"
                           y3="5.76791"
                           yFract="0.64300509"
                           z3="8.23736"
                           zFract="0.34997847"/>
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                  <formula concise="H4BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.32000036"
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                           y3="0.60485"
                           yFract="0.06742852"
                           z3="5.49296"
                           zFract="0.24745796"/>
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                           xFract="0.31880839"
                           y3="2.85984"
                           yFract="0.31881421"
                           z3="5.70184"
                           zFract="0.24980589"/>
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                           z3="7.56761"
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                           yFract="0.39130726"
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                           z3="7.72985"
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                           yFract="0.39172976"
                           z3="7.93598"
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                           yFract="0.91843362"
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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="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 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 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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="1.0501"
                           xFract="0.06702038"
                           y3="0.62104"
                           yFract="0.06923338"
                           z3="5.39511"
                           zFract="0.25030995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37334"
                           xFract="0.0700113"
                           y3="2.87058"
                           yFract="0.3200115"
                           z3="5.52854"
                           zFract="0.24902591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64655"
                           xFract="0.3189135"
                           y3="0.60468"
                           yFract="0.06740957"
                           z3="5.49268"
                           zFract="0.24744557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94071"
                           xFract="0.31878854"
                           y3="2.85971"
                           yFract="0.31879972"
                           z3="5.7012"
                           zFract="0.24977674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19741"
                           xFract="0.14149671"
                           y3="1.27703"
                           yFract="0.14236297"
                           z3="7.56702"
                           zFract="0.34830846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4733"
                           xFract="0.14085181"
                           y3="3.50962"
                           yFract="0.39125152"
                           z3="7.85392"
                           zFract="0.35442541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80482"
                           xFract="0.39523337"
                           y3="1.24655"
                           yFract="0.13896507"
                           z3="7.72961"
                           zFract="0.3485017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11356"
                           xFract="0.39577311"
                           y3="3.51499"
                           yFract="0.39185016"
                           z3="7.9347"
                           zFract="0.35060668"/>
                     <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="3.63617"
                           xFract="0.06894248"
                           y3="5.08807"
                           yFract="0.56721671"
                           z3="5.77297"
                           zFract="0.25320332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92128"
                           xFract="0.0696875"
                           y3="7.31168"
                           yFract="0.81510417"
                           z3="5.83757"
                           zFract="0.24882731"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21399"
                           xFract="0.31859049"
                           y3="5.07971"
                           yFract="0.56628474"
                           z3="5.86229"
                           zFract="0.24999035"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51667"
                           xFract="0.31895093"
                           y3="7.34083"
                           yFract="0.8183538"
                           z3="5.96115"
                           zFract="0.24711634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79306"
                           xFract="0.13969357"
                           y3="5.82782"
                           yFract="0.64968384"
                           z3="7.99864"
                           zFract="0.35356907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09367"
                           xFract="0.14133215"
                           y3="8.06232"
                           yFract="0.89878532"
                           z3="8.03463"
                           zFract="0.34778119"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42807"
                           xFract="0.39608317"
                           y3="5.79761"
                           yFract="0.64631604"
                           z3="8.03979"
                           zFract="0.34795637"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68044"
                           xFract="0.39435976"
                           y3="8.00868"
                           yFract="0.89280554"
                           z3="8.13944"
                           zFract="0.34534837"/>
                     <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="6.23714"
                           xFract="0.56928224"
                           y3="0.60557"
                           yFract="0.06750878"
                           z3="5.73508"
                           zFract="0.25139796"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49927"
                           xFract="0.56608556"
                           y3="2.86016"
                           yFract="0.31884989"
                           z3="5.85621"
                           zFract="0.24970189"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82196"
                           xFract="0.81898828"
                           y3="0.60835"
                           yFract="0.0678187"
                           z3="5.81211"
                           zFract="0.24756672"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1075"
                           xFract="0.81879086"
                           y3="2.84968"
                           yFract="0.31768158"
                           z3="5.96843"
                           zFract="0.24748444"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39488"
                           xFract="0.64428366"
                           y3="1.27026"
                           yFract="0.14160825"
                           z3="7.91168"
                           zFract="0.34957298"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69782"
                           xFract="0.64487137"
                           y3="3.52774"
                           yFract="0.39327153"
                           z3="8.07214"
                           zFract="0.34960872"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97928"
                           xFract="0.89312058"
                           y3="1.28796"
                           yFract="0.14358144"
                           z3="8.06466"
                           zFract="0.34929905"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26221"
                           xFract="0.89296295"
                           y3="3.52403"
                           yFract="0.39285794"
                           z3="8.13347"
                           zFract="0.34510702"/>
                     <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="8.81355"
                           xFract="0.56938762"
                           y3="5.0885"
                           yFract="0.56726464"
                           z3="6.05032"
                           zFract="0.25134015"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09737"
                           xFract="0.56870296"
                           y3="7.33561"
                           yFract="0.81777188"
                           z3="6.14061"
                           zFract="0.24813989"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39846"
                           xFract="0.81919732"
                           y3="5.08957"
                           yFract="0.56738393"
                           z3="6.13646"
                           zFract="0.24794104"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68888"
                           xFract="0.81920395"
                           y3="7.33572"
                           yFract="0.81778414"
                           z3="6.29227"
                           zFract="0.24781258"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97257"
                           xFract="0.64348544"
                           y3="5.77169"
                           yFract="0.64342649"
                           z3="8.23712"
                           zFract="0.34996151"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2573"
                           xFract="0.64380001"
                           y3="8.00239"
                           yFract="0.89210434"
                           z3="8.39747"
                           zFract="0.35008932"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53121"
                           xFract="0.89005385"
                           y3="5.7854"
                           yFract="0.64495487"
                           z3="8.37188"
                           zFract="0.3489095"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83462"
                           xFract="0.89155272"
                           y3="8.02729"
                           yFract="0.89488018"
                           z3="8.45244"
                           zFract="0.34520266"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41074"
                           xFract="0.22645025"
                           y3="1.85927"
                           yFract="0.20727093"
                           z3="8.55757"
                           zFract="0.390539"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.1614"
                           xFract="0.2276619"
                           y3="6.6256"
                           yFract="0.73862015"
                           z3="8.87777"
                           zFract="0.38973894"/>
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                     <bond atomRefs2="a47 a67" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <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="1.05045"
                           xFract="0.06715584"
                           y3="0.61921"
                           yFract="0.06902937"
                           z3="5.39571"
                           zFract="0.25034028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37507"
                           xFract="0.07005358"
                           y3="2.87283"
                           yFract="0.32026233"
                           z3="5.52891"
                           zFract="0.24903461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64632"
                           xFract="0.31881963"
                           y3="0.60597"
                           yFract="0.06755338"
                           z3="5.4892"
                           zFract="0.24727999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93862"
                           xFract="0.3185071"
                           y3="2.86114"
                           yFract="0.31895914"
                           z3="5.69757"
                           zFract="0.24960923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19836"
                           xFract="0.14161742"
                           y3="1.27651"
                           yFract="0.142305"
                           z3="7.56028"
                           zFract="0.3479888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46908"
                           xFract="0.14055662"
                           y3="3.50759"
                           yFract="0.39102521"
                           z3="7.84565"
                           zFract="0.35405105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80586"
                           xFract="0.39563377"
                           y3="1.24115"
                           yFract="0.13836308"
                           z3="7.72476"
                           zFract="0.34827905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11998"
                           xFract="0.39619378"
                           y3="3.51859"
                           yFract="0.39225149"
                           z3="7.9182"
                           zFract="0.34980418"/>
                     <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="3.63802"
                           xFract="0.06919961"
                           y3="5.08666"
                           yFract="0.56705952"
                           z3="5.77064"
                           zFract="0.25309048"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92096"
                           xFract="0.06952995"
                           y3="7.31396"
                           yFract="0.81535834"
                           z3="5.83862"
                           zFract="0.24887393"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21593"
                           xFract="0.31856089"
                           y3="5.08362"
                           yFract="0.56672062"
                           z3="5.85157"
                           zFract="0.24947278"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51381"
                           xFract="0.31853175"
                           y3="7.3434"
                           yFract="0.8186403"
                           z3="5.96019"
                           zFract="0.24707504"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79998"
                           xFract="0.140453"
                           y3="5.82619"
                           yFract="0.64950213"
                           z3="7.99372"
                           zFract="0.35331984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09064"
                           xFract="0.14127416"
                           y3="8.05809"
                           yFract="0.89831376"
                           z3="8.02991"
                           zFract="0.34757445"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42572"
                           xFract="0.39585546"
                           y3="5.79762"
                           yFract="0.64631716"
                           z3="8.04018"
                           zFract="0.34798153"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67959"
                           xFract="0.39373727"
                           y3="8.01841"
                           yFract="0.89389024"
                           z3="8.14154"
                           zFract="0.34543359"/>
                     <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="6.23548"
                           xFract="0.56937223"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.73777"
                           zFract="0.25153712"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49929"
                           xFract="0.56588869"
                           y3="2.86374"
                           yFract="0.31924898"
                           z3="5.85534"
                           zFract="0.24965483"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8208"
                           xFract="0.81874288"
                           y3="0.61075"
                           yFract="0.06808625"
                           z3="5.80802"
                           zFract="0.24737322"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10665"
                           xFract="0.81847491"
                           y3="2.85389"
                           yFract="0.31815091"
                           z3="5.96614"
                           zFract="0.24737189"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39274"
                           xFract="0.64391132"
                           y3="1.27324"
                           yFract="0.14194046"
                           z3="7.9104"
                           zFract="0.34951383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69382"
                           xFract="0.64445806"
                           y3="3.52822"
                           yFract="0.39332504"
                           z3="8.06872"
                           zFract="0.3494582"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97434"
                           xFract="0.89263862"
                           y3="1.28804"
                           yFract="0.14359036"
                           z3="8.06329"
                           zFract="0.34924857"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2654"
                           xFract="0.89277264"
                           y3="3.53301"
                           yFract="0.39385903"
                           z3="8.13572"
                           zFract="0.3451889"/>
                     <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="8.81382"
                           xFract="0.56954977"
                           y3="5.08605"
                           yFract="0.56699152"
                           z3="6.05042"
                           zFract="0.25134818"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10004"
                           xFract="0.56881778"
                           y3="7.33819"
                           yFract="0.81805949"
                           z3="6.13736"
                           zFract="0.24797464"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39794"
                           xFract="0.81899212"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="6.13473"
                           zFract="0.24785631"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68518"
                           xFract="0.81877466"
                           y3="7.33701"
                           yFract="0.81792795"
                           z3="6.29215"
                           zFract="0.24781544"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97532"
                           xFract="0.64400449"
                           y3="5.76713"
                           yFract="0.64291814"
                           z3="8.23645"
                           zFract="0.3499296"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25504"
                           xFract="0.64331833"
                           y3="8.00713"
                           yFract="0.89263275"
                           z3="8.39454"
                           zFract="0.34994978"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53671"
                           xFract="0.89084206"
                           y3="5.78078"
                           yFract="0.64443984"
                           z3="8.3707"
                           zFract="0.34884571"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83992"
                           xFract="0.89201784"
                           y3="8.02814"
                           yFract="0.89497494"
                           z3="8.45296"
                           zFract="0.34521047"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.40867"
                           xFract="0.2267044"
                           y3="1.85109"
                           yFract="0.20635903"
                           z3="8.55554"
                           zFract="0.39046292"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.16384"
                           xFract="0.22768231"
                           y3="6.62948"
                           yFract="0.73905269"
                           z3="8.87804"
                           zFract="0.38973815"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.63069"
                           xFract="0.72354424"
                           y3="1.99415"
                           yFract="0.22230732"
                           z3="8.91497"
                           zFract="0.39210277"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.19972"
                           xFract="0.72268745"
                           y3="6.48156"
                           yFract="0.72256261"
                           z3="9.26167"
                           zFract="0.3935421"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="4.79254"
                           xFract="0.23215647"
                           y3="4.16185"
                           yFract="0.46396195"
                           z3="9.99907"
                           zFract="0.45067237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                  <formula concise="H4BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="2.18366"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06921219"
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                           z3="5.5278"
                           zFract="0.24898396"/>
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                           y3="0.60727"
                           yFract="0.0676983"
                           z3="5.48636"
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                           y3="2.86111"
                           yFract="0.31895579"
                           z3="5.69492"
                           zFract="0.24948266"/>
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                           y3="1.27554"
                           yFract="0.14219686"
                           z3="7.55601"
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                           y3="3.50484"
                           yFract="0.39071864"
                           z3="7.84083"
                           zFract="0.35382775"/>
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                           yFract="0.13849908"
                           z3="7.72285"
                           zFract="0.34818811"/>
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                           y3="3.52009"
                           yFract="0.39241871"
                           z3="7.90799"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           z3="5.76945"
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                           yFract="0.56711972"
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                     <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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <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="1.04885"
                           xFract="0.06686679"
                           y3="0.62163"
                           yFract="0.06929915"
                           z3="5.3941"
                           zFract="0.25026495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37297"
                           xFract="0.06973286"
                           y3="2.87495"
                           yFract="0.32049867"
                           z3="5.52727"
                           zFract="0.2489598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6463"
                           xFract="0.31871108"
                           y3="0.60789"
                           yFract="0.06776742"
                           z3="5.4850"
                           zFract="0.24707882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93948"
                           xFract="0.31859301"
                           y3="2.86109"
                           yFract="0.31895356"
                           z3="5.69365"
                           zFract="0.249422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19533"
                           xFract="0.14140394"
                           y3="1.27508"
                           yFract="0.14214558"
                           z3="7.55396"
                           zFract="0.34770194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46941"
                           xFract="0.14081453"
                           y3="3.50352"
                           yFract="0.39057149"
                           z3="7.83853"
                           zFract="0.35372119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80527"
                           xFract="0.39547622"
                           y3="1.24296"
                           yFract="0.13856485"
                           z3="7.72194"
                           zFract="0.34814476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12109"
                           xFract="0.39617836"
                           y3="3.5208"
                           yFract="0.39249786"
                           z3="7.90311"
                           zFract="0.3490858"/>
                     <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="3.64107"
                           xFract="0.06930119"
                           y3="5.09014"
                           yFract="0.56744747"
                           z3="5.76887"
                           zFract="0.25299241"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9172"
                           xFract="0.06923369"
                           y3="7.31275"
                           yFract="0.81522345"
                           z3="5.83828"
                           zFract="0.24887077"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21692"
                           xFract="0.31836283"
                           y3="5.08891"
                           yFract="0.56731035"
                           z3="5.84361"
                           zFract="0.24908578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51591"
                           xFract="0.3187192"
                           y3="7.34368"
                           yFract="0.81867152"
                           z3="5.96091"
                           zFract="0.24710246"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80327"
                           xFract="0.14101814"
                           y3="5.82174"
                           yFract="0.64900605"
                           z3="7.99214"
                           zFract="0.35324329"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08946"
                           xFract="0.14121896"
                           y3="8.05703"
                           yFract="0.89819559"
                           z3="8.02792"
                           zFract="0.3474858"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42674"
                           xFract="0.39588075"
                           y3="5.79894"
                           yFract="0.64646431"
                           z3="8.03898"
                           zFract="0.3479198"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67749"
                           xFract="0.3934893"
                           y3="8.01922"
                           yFract="0.89398054"
                           z3="8.14188"
                           zFract="0.34545432"/>
                     <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="6.23538"
                           xFract="0.56927704"
                           y3="0.6026"
                           yFract="0.06717769"
                           z3="5.73638"
                           zFract="0.2514693"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4971"
                           xFract="0.56562646"
                           y3="2.86465"
                           yFract="0.31935043"
                           z3="5.84997"
                           zFract="0.24940644"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81937"
                           xFract="0.8184475"
                           y3="0.61358"
                           yFract="0.06840174"
                           z3="5.80651"
                           zFract="0.24730142"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10975"
                           xFract="0.81866906"
                           y3="2.85579"
                           yFract="0.31836272"
                           z3="5.96645"
                           zFract="0.24737438"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39222"
                           xFract="0.64386661"
                           y3="1.27314"
                           yFract="0.14192931"
                           z3="7.90806"
                           zFract="0.34940517"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69409"
                           xFract="0.64434367"
                           y3="3.53075"
                           yFract="0.39360708"
                           z3="8.06701"
                           zFract="0.34937257"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97238"
                           xFract="0.8923542"
                           y3="1.28975"
                           yFract="0.14378099"
                           z3="8.05975"
                           zFract="0.34908446"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26462"
                           xFract="0.89258896"
                           y3="3.53496"
                           yFract="0.39407641"
                           z3="8.13648"
                           zFract="0.34522373"/>
                     <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="8.81329"
                           xFract="0.56930418"
                           y3="5.08955"
                           yFract="0.5673817"
                           z3="6.05102"
                           zFract="0.25137215"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09573"
                           xFract="0.56839338"
                           y3="7.33833"
                           yFract="0.8180751"
                           z3="6.13662"
                           zFract="0.24795195"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39868"
                           xFract="0.81888762"
                           y3="5.09553"
                           yFract="0.56804835"
                           z3="6.13231"
                           zFract="0.24773478"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68589"
                           xFract="0.81884218"
                           y3="7.33703"
                           yFract="0.81793018"
                           z3="6.29307"
                           zFract="0.24785674"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97786"
                           xFract="0.64423392"
                           y3="5.76742"
                           yFract="0.64295047"
                           z3="8.23587"
                           zFract="0.34989444"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25706"
                           xFract="0.64368297"
                           y3="8.00408"
                           yFract="0.89229274"
                           z3="8.39522"
                           zFract="0.34998111"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53973"
                           xFract="0.89106068"
                           y3="5.7821"
                           yFract="0.64458699"
                           z3="8.37147"
                           zFract="0.3488711"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84266"
                           xFract="0.89240154"
                           y3="8.0260"
                           yFract="0.89473637"
                           z3="8.45182"
                           zFract="0.34515239"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.40896"
                           xFract="0.22698621"
                           y3="1.84652"
                           yFract="0.20584956"
                           z3="8.55311"
                           zFract="0.39035515"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.1630"
                           xFract="0.22762554"
                           y3="6.62904"
                           yFract="0.73900364"
                           z3="8.88011"
                           zFract="0.38983891"/>
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                           id="a67"
                           x3="8.62753"
                           xFract="0.72296724"
                           y3="1.99904"
                           yFract="0.22285245"
                           z3="8.91484"
                           zFract="0.3920976"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.20227"
                           xFract="0.72284954"
                           y3="6.48308"
                           yFract="0.72273206"
                           z3="9.2589"
                           zFract="0.3934016"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="4.79321"
                           xFract="0.23263106"
                           y3="4.15447"
                           yFract="0.46313922"
                           z3="9.99556"
                           zFract="0.45051727"/>
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                  <formula concise="H4BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
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                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.04718"
                           xFract="0.06672146"
                           y3="0.62134"
                           yFract="0.06926682"
                           z3="5.3918"
                           zFract="0.2501618"/>
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                           xFract="0.06954907"
                           y3="2.87678"
                           yFract="0.32070268"
                           z3="5.52609"
                           zFract="0.24890356"/>
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                           x3="3.64604"
                           xFract="0.31864485"
                           y3="0.60863"
                           yFract="0.06784991"
                           z3="5.48541"
                           zFract="0.24709766"/>
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                           id="a12"
                           x3="4.93878"
                           xFract="0.31849758"
                           y3="2.86159"
                           yFract="0.3190093"
                           z3="5.69142"
                           zFract="0.24931804"/>
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                           x3="2.19509"
                           xFract="0.14135908"
                           y3="1.27547"
                           yFract="0.14218906"
                           z3="7.55395"
                           zFract="0.34770151"/>
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                           xFract="0.14106094"
                           y3="3.50192"
                           yFract="0.39039312"
                           z3="7.83685"
                           zFract="0.35363995"/>
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                           xFract="0.39540095"
                           y3="1.24395"
                           yFract="0.13867522"
                           z3="7.72065"
                           zFract="0.34808289"/>
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                           xFract="0.3959672"
                           y3="3.52086"
                           yFract="0.39250455"
                           z3="7.90084"
                           zFract="0.34898487"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
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                           yFract="0.99343384"
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                           y3="5.09035"
                           yFract="0.56747088"
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                           y3="7.31401"
                           yFract="0.81536391"
                           z3="5.83679"
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                           y3="5.09016"
                           yFract="0.5674497"
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                           xFract="0.31862881"
                           y3="7.34536"
                           yFract="0.8188588"
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                           yFract="0.64876302"
                           z3="7.9933"
                           zFract="0.3533024"/>
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                           y3="8.05706"
                           yFract="0.89819893"
                           z3="8.02824"
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                           y3="5.80001"
                           yFract="0.64658359"
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                           xFract="0.39363736"
                           y3="8.01725"
                           yFract="0.89376093"
                           z3="8.1410"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <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="1.04692"
                           xFract="0.06669855"
                           y3="0.6213"
                           yFract="0.06926236"
                           z3="5.39144"
                           zFract="0.25014565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37199"
                           xFract="0.06951985"
                           y3="2.87708"
                           yFract="0.32073612"
                           z3="5.5259"
                           zFract="0.24889448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6460"
                           xFract="0.31863432"
                           y3="0.60875"
                           yFract="0.06786329"
                           z3="5.48548"
                           zFract="0.24710088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93867"
                           xFract="0.31848306"
                           y3="2.86166"
                           yFract="0.31901711"
                           z3="5.69106"
                           zFract="0.24930127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19505"
                           xFract="0.14135188"
                           y3="1.27553"
                           yFract="0.14219575"
                           z3="7.55394"
                           zFract="0.34770106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4713"
                           xFract="0.14109996"
                           y3="3.50167"
                           yFract="0.39036525"
                           z3="7.83659"
                           zFract="0.35362736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80502"
                           xFract="0.3953882"
                           y3="1.24411"
                           yFract="0.13869306"
                           z3="7.72044"
                           zFract="0.34807284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1186"
                           xFract="0.39593378"
                           y3="3.52087"
                           yFract="0.39250566"
                           z3="7.90048"
                           zFract="0.34896886"/>
                     <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="3.64099"
                           xFract="0.06928013"
                           y3="5.09038"
                           yFract="0.56747423"
                           z3="5.76873"
                           zFract="0.25298564"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91761"
                           xFract="0.06919169"
                           y3="7.31422"
                           yFract="0.81538733"
                           z3="5.83655"
                           zFract="0.24878557"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21783"
                           xFract="0.31837027"
                           y3="5.09036"
                           yFract="0.567472"
                           z3="5.8438"
                           zFract="0.24908969"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51594"
                           xFract="0.31861437"
                           y3="7.34562"
                           yFract="0.81888779"
                           z3="5.96094"
                           zFract="0.24710055"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80296"
                           xFract="0.14112867"
                           y3="5.81921"
                           yFract="0.648724"
                           z3="7.99349"
                           zFract="0.35331206"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08971"
                           xFract="0.1412409"
                           y3="8.05707"
                           yFract="0.89820005"
                           z3="8.02829"
                           zFract="0.34750246"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42742"
                           xFract="0.39587763"
                           y3="5.80018"
                           yFract="0.64660254"
                           z3="8.03882"
                           zFract="0.34790822"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67796"
                           xFract="0.3936619"
                           y3="8.01693"
                           yFract="0.89372525"
                           z3="8.14086"
                           zFract="0.3454087"/>
                     <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="6.23539"
                           xFract="0.56923469"
                           y3="0.60338"
                           yFract="0.06726464"
                           z3="5.73485"
                           zFract="0.25139582"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49935"
                           xFract="0.56584007"
                           y3="2.86472"
                           yFract="0.31935823"
                           z3="5.84662"
                           zFract="0.24924188"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81906"
                           xFract="0.81840365"
                           y3="0.61383"
                           yFract="0.06842961"
                           z3="5.80796"
                           zFract="0.24737027"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10993"
                           xFract="0.81862371"
                           y3="2.85692"
                           yFract="0.31848869"
                           z3="5.96683"
                           zFract="0.2473899"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39325"
                           xFract="0.64402226"
                           y3="1.27213"
                           yFract="0.14181672"
                           z3="7.90619"
                           zFract="0.34931571"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6953"
                           xFract="0.64439899"
                           y3="3.53186"
                           yFract="0.39373083"
                           z3="8.06629"
                           zFract="0.34933328"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9714"
                           xFract="0.89215118"
                           y3="1.2917"
                           yFract="0.14399838"
                           z3="8.05852"
                           zFract="0.34902604"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26349"
                           xFract="0.89260412"
                           y3="3.53272"
                           yFract="0.3938267"
                           z3="8.1357"
                           zFract="0.34519396"/>
                     <atom elementType="Cu"
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                           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"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.81359"
                           xFract="0.56928875"
                           y3="5.09035"
                           yFract="0.56747088"
                           z3="6.05039"
                           zFract="0.25134025"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09487"
                           xFract="0.56825694"
                           y3="7.33929"
                           yFract="0.81818212"
                           z3="6.13852"
                           zFract="0.24804241"/>
                     <atom elementType="Cu"
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                           x3="11.39966"
                           xFract="0.81891516"
                           y3="5.09674"
                           yFract="0.56818324"
                           z3="6.13324"
                           zFract="0.24777378"/>
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                           x3="12.68568"
                           xFract="0.8187558"
                           y3="7.33822"
                           yFract="0.81806284"
                           z3="6.29276"
                           zFract="0.24784074"/>
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                           x3="9.9774"
                           xFract="0.64404563"
                           y3="5.77001"
                           yFract="0.6432392"
                           z3="8.23513"
                           zFract="0.34985655"/>
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                           xFract="0.64381667"
                           y3="8.00444"
                           yFract="0.89233287"
                           z3="8.39486"
                           zFract="0.34995894"/>
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                           x3="12.54137"
                           xFract="0.89120144"
                           y3="5.78242"
                           yFract="0.64462266"
                           z3="8.37151"
                           zFract="0.34886772"/>
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                           xFract="0.89238552"
                           y3="8.02554"
                           yFract="0.89468509"
                           z3="8.45104"
                           zFract="0.34511762"/>
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                           xFract="0.22695935"
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                           yFract="0.20566674"
                           z3="8.54958"
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                           yFract="0.73879071"
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                           xFract="0.72308081"
                           y3="6.48318"
                           yFract="0.7227432"
                           z3="9.25788"
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                           xFract="0.2328082"
                           y3="4.15175"
                           yFract="0.462836"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 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 a68" order="S"/>
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                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
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               <molecule id="calculation.position.29">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04633"
                           xFract="0.06664596"
                           y3="0.62122"
                           yFract="0.06925344"
                           z3="5.39122"
                           zFract="0.25013711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37151"
                           xFract="0.06943958"
                           y3="2.87769"
                           yFract="0.32080413"
                           z3="5.52552"
                           zFract="0.24887692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64517"
                           xFract="0.31851577"
                           y3="0.60944"
                           yFract="0.06794021"
                           z3="5.48645"
                           zFract="0.24714786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9388"
                           xFract="0.31844898"
                           y3="2.8625"
                           yFract="0.31911075"
                           z3="5.68954"
                           zFract="0.24922782"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19333"
                           xFract="0.14124393"
                           y3="1.27448"
                           yFract="0.1420787"
                           z3="7.55274"
                           zFract="0.3476512"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47115"
                           xFract="0.14109878"
                           y3="3.50143"
                           yFract="0.3903385"
                           z3="7.8348"
                           zFract="0.35354379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80599"
                           xFract="0.3955486"
                           y3="1.24291"
                           yFract="0.13855928"
                           z3="7.71894"
                           zFract="0.34800132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11886"
                           xFract="0.39603887"
                           y3="3.51943"
                           yFract="0.39234513"
                           z3="7.8991"
                           zFract="0.34890545"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64093"
                           xFract="0.06925933"
                           y3="5.09065"
                           yFract="0.56750433"
                           z3="5.76889"
                           zFract="0.25299291"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91819"
                           xFract="0.06924054"
                           y3="7.31435"
                           yFract="0.81540182"
                           z3="5.8367"
                           zFract="0.24879075"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21814"
                           xFract="0.31840968"
                           y3="5.09019"
                           yFract="0.56745304"
                           z3="5.8455"
                           zFract="0.24916923"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51521"
                           xFract="0.31846661"
                           y3="7.34701"
                           yFract="0.81904275"
                           z3="5.9605"
                           zFract="0.24707959"/>
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                           id="a29"
                           x3="4.80216"
                           xFract="0.14099192"
                           y3="5.82028"
                           yFract="0.64884329"
                           z3="7.99377"
                           zFract="0.35332578"/>
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                           x3="6.0894"
                           xFract="0.14122704"
                           y3="8.05678"
                           yFract="0.89816772"
                           z3="8.02876"
                           zFract="0.347526"/>
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                           x3="7.42708"
                           xFract="0.39582921"
                           y3="5.80046"
                           yFract="0.64663376"
                           z3="8.03875"
                           zFract="0.34790543"/>
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                           id="a32"
                           x3="8.67874"
                           xFract="0.39374229"
                           y3="8.01684"
                           yFract="0.89371522"
                           z3="8.14072"
                           zFract="0.3454"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"/>
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                           id="a41"
                           x3="6.23533"
                           xFract="0.56919558"
                           y3="0.60398"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="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 a68" order="S"/>
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                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.31">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.04563"
                           xFract="0.06654775"
                           y3="0.62177"
                           yFract="0.06931476"
                           z3="5.39124"
                           zFract="0.25013916"/>
                     <atom elementType="Cu"
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                           x3="2.37086"
                           xFract="0.06936119"
                           y3="2.87797"
                           yFract="0.32083534"
                           z3="5.52495"
                           zFract="0.24885146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64401"
                           xFract="0.31833867"
                           y3="0.61061"
                           yFract="0.06807064"
                           z3="5.48648"
                           zFract="0.24715066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93909"
                           xFract="0.31843425"
                           y3="2.86327"
                           yFract="0.31919659"
                           z3="5.68822"
                           zFract="0.24916346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19219"
                           xFract="0.14118704"
                           y3="1.27352"
                           yFract="0.14197168"
                           z3="7.55173"
                           zFract="0.34760847"/>
                     <atom elementType="Cu"
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                           x3="3.47021"
                           xFract="0.14108677"
                           y3="3.50001"
                           yFract="0.3901802"
                           z3="7.83174"
                           zFract="0.3534046"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80565"
                           xFract="0.39556516"
                           y3="1.24202"
                           yFract="0.13846006"
                           z3="7.71739"
                           zFract="0.34793071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11963"
                           xFract="0.39621937"
                           y3="3.51752"
                           yFract="0.39213221"
                           z3="7.89771"
                           zFract="0.34884088"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64136"
                           xFract="0.06925148"
                           y3="5.09154"
                           yFract="0.56760354"
                           z3="5.76866"
                           zFract="0.25297934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91861"
                           xFract="0.06931612"
                           y3="7.31372"
                           yFract="0.81533159"
                           z3="5.8371"
                           zFract="0.24880945"/>
                     <atom elementType="Cu"
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                           x3="6.2186"
                           xFract="0.31846303"
                           y3="5.09003"
                           yFract="0.56743521"
                           z3="5.84723"
                           zFract="0.24924974"/>
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                           id="a28"
                           x3="7.51498"
                           xFract="0.3183944"
                           y3="7.34791"
                           yFract="0.81914308"
                           z3="5.96037"
                           zFract="0.24707262"/>
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                           xFract="0.14084049"
                           y3="5.82151"
                           yFract="0.64898041"
                           z3="7.99388"
                           zFract="0.3533314"/>
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                           x3="6.08909"
                           xFract="0.14122984"
                           y3="8.05619"
                           yFract="0.89810195"
                           z3="8.02971"
                           zFract="0.34757267"/>
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                           xFract="0.3957838"
                           y3="5.80086"
                           yFract="0.64667835"
                           z3="8.03836"
                           zFract="0.34788707"/>
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                           x3="8.67943"
                           xFract="0.39379344"
                           y3="8.01712"
                           yFract="0.89374643"
                           z3="8.14092"
                           zFract="0.34540697"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23565"
                           xFract="0.56914932"
                           y3="0.60537"
                           yFract="0.06748649"
                           z3="5.73232"
                           zFract="0.25127246"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50063"
                           xFract="0.56587828"
                           y3="2.86626"
                           yFract="0.31952991"
                           z3="5.84578"
                           zFract="0.249196"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81954"
                           xFract="0.81847503"
                           y3="0.61338"
                           yFract="0.06837944"
                           z3="5.80722"
                           zFract="0.24733474"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10934"
                           xFract="0.81849837"
                           y3="2.85815"
                           yFract="0.31862581"
                           z3="5.96555"
                           zFract="0.24732919"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3942"
                           xFract="0.64402357"
                           y3="1.27376"
                           yFract="0.14199843"
                           z3="7.90279"
                           zFract="0.34914994"/>
                     <atom elementType="Cu"
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                           x3="8.69374"
                           xFract="0.64405661"
                           y3="3.53531"
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a63" 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"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a59 a61" 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"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <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="1.0450"
                           xFract="0.06648408"
                           y3="0.62182"
                           yFract="0.06932033"
                           z3="5.39164"
                           zFract="0.25015975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37059"
                           xFract="0.06932288"
                           y3="2.87819"
                           yFract="0.32085987"
                           z3="5.52437"
                           zFract="0.24882452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64408"
                           xFract="0.31833211"
                           y3="0.61085"
                           yFract="0.0680974"
                           z3="5.48517"
                           zFract="0.2470883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93897"
                           xFract="0.31841655"
                           y3="2.86338"
                           yFract="0.31920885"
                           z3="5.68833"
                           zFract="0.24916881"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19079"
                           xFract="0.14109502"
                           y3="1.27274"
                           yFract="0.14188472"
                           z3="7.55085"
                           zFract="0.34757232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46924"
                           xFract="0.14101522"
                           y3="3.49961"
                           yFract="0.3901356"
                           z3="7.82915"
                           zFract="0.35328595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80585"
                           xFract="0.39560115"
                           y3="1.24172"
                           yFract="0.13842662"
                           z3="7.7164"
                           zFract="0.34788395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11964"
                           xFract="0.39623922"
                           y3="3.51718"
                           yFract="0.3920943"
                           z3="7.8975"
                           zFract="0.34883152"/>
                     <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="3.64179"
                           xFract="0.06927138"
                           y3="5.09193"
                           yFract="0.56764702"
                           z3="5.76778"
                           zFract="0.25293595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91872"
                           xFract="0.06933953"
                           y3="7.31349"
                           yFract="0.81530594"
                           z3="5.8371"
                           zFract="0.24880951"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21899"
                           xFract="0.31848629"
                           y3="5.09029"
                           yFract="0.56746419"
                           z3="5.84631"
                           zFract="0.24920481"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51541"
                           xFract="0.31843097"
                           y3="7.3480"
                           yFract="0.81915311"
                           z3="5.9610"
                           zFract="0.24710093"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80081"
                           xFract="0.14084421"
                           y3="5.82059"
                           yFract="0.64887784"
                           z3="7.99336"
                           zFract="0.35330983"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08879"
                           xFract="0.14115475"
                           y3="8.05702"
                           yFract="0.89819447"
                           z3="8.03003"
                           zFract="0.34758724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42704"
                           xFract="0.39577648"
                           y3="5.80134"
                           yFract="0.64673186"
                           z3="8.03803"
                           zFract="0.34787013"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67965"
                           xFract="0.39380138"
                           y3="8.01736"
                           yFract="0.89377319"
                           z3="8.14114"
                           zFract="0.34541631"/>
                     <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="6.23582"
                           xFract="0.56912022"
                           y3="0.60619"
                           yFract="0.0675779"
                           z3="5.73158"
                           zFract="0.25123571"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50048"
                           xFract="0.56580881"
                           y3="2.86725"
                           yFract="0.31964028"
                           z3="5.84513"
                           zFract="0.24916414"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81979"
                           xFract="0.81849143"
                           y3="0.61352"
                           yFract="0.06839505"
                           z3="5.80646"
                           zFract="0.24729795"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10904"
                           xFract="0.81844272"
                           y3="2.85863"
                           yFract="0.31867932"
                           z3="5.96576"
                           zFract="0.24733916"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3942"
                           xFract="0.64401802"
                           y3="1.27386"
                           yFract="0.14200958"
                           z3="7.90132"
                           zFract="0.34908046"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69441"
                           xFract="0.64401809"
                           y3="3.53717"
                           yFract="0.39432278"
                           z3="8.06232"
                           zFract="0.3491398"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96997"
                           xFract="0.89196908"
                           y3="1.29249"
                           yFract="0.14408645"
                           z3="8.05861"
                           zFract="0.34903309"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26266"
                           xFract="0.89247946"
                           y3="3.53352"
                           yFract="0.39391588"
                           z3="8.13453"
                           zFract="0.34513985"/>
                     <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"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" 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"/>
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                     <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"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <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="1.04485"
                           xFract="0.06649179"
                           y3="0.62142"
                           yFract="0.06927574"
                           z3="5.39125"
                           zFract="0.25014246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37063"
                           xFract="0.06931897"
                           y3="2.87833"
                           yFract="0.32087547"
                           z3="5.52422"
                           zFract="0.2488171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64448"
                           xFract="0.31838965"
                           y3="0.61051"
                           yFract="0.06805949"
                           z3="5.48506"
                           zFract="0.24708252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93876"
                           xFract="0.31840235"
                           y3="2.86327"
                           yFract="0.31919659"
                           z3="5.68862"
                           zFract="0.24918328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19051"
                           xFract="0.14104685"
                           y3="1.27312"
                           yFract="0.14192708"
                           z3="7.5504"
                           zFract="0.34755127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46856"
                           xFract="0.14092506"
                           y3="3.50005"
                           yFract="0.39018466"
                           z3="7.82851"
                           zFract="0.353257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8064"
                           xFract="0.39566598"
                           y3="1.24151"
                           yFract="0.13840321"
                           z3="7.71616"
                           zFract="0.3478714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11958"
                           xFract="0.39619121"
                           y3="3.51794"
                           yFract="0.39217903"
                           z3="7.89747"
                           zFract="0.34882901"/>
                     <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="3.64176"
                           xFract="0.06929792"
                           y3="5.0914"
                           yFract="0.56758794"
                           z3="5.76701"
                           zFract="0.25290062"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91886"
                           xFract="0.06932085"
                           y3="7.31407"
                           yFract="0.8153706"
                           z3="5.83683"
                           zFract="0.24879541"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21908"
                           xFract="0.31847777"
                           y3="5.0906"
                           yFract="0.56749875"
                           z3="5.8453"
                           zFract="0.24915641"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51533"
                           xFract="0.31840436"
                           y3="7.34834"
                           yFract="0.81919101"
                           z3="5.96116"
                           zFract="0.24710814"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80129"
                           xFract="0.14093726"
                           y3="5.81975"
                           yFract="0.6487842"
                           z3="7.99295"
                           zFract="0.35329051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08843"
                           xFract="0.14115993"
                           y3="8.0563"
                           yFract="0.89811421"
                           z3="8.03025"
                           zFract="0.34759985"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42649"
                           xFract="0.39569555"
                           y3="5.80184"
                           yFract="0.6467876"
                           z3="8.03828"
                           zFract="0.34788267"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67977"
                           xFract="0.39380298"
                           y3="8.01754"
                           yFract="0.89379325"
                           z3="8.14108"
                           zFract="0.34541283"/>
                     <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="6.23591"
                           xFract="0.56915113"
                           y3="0.60579"
                           yFract="0.06753331"
                           z3="5.73189"
                           zFract="0.25125074"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50085"
                           xFract="0.56583013"
                           y3="2.86751"
                           yFract="0.31966926"
                           z3="5.84496"
                           zFract="0.24915462"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81973"
                           xFract="0.81846786"
                           y3="0.61384"
                           yFract="0.06843072"
                           z3="5.80665"
                           zFract="0.24730655"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10896"
                           xFract="0.81843054"
                           y3="2.85871"
                           yFract="0.31868824"
                           z3="5.96566"
                           zFract="0.24733454"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39395"
                           xFract="0.64399108"
                           y3="1.27391"
                           yFract="0.14201515"
                           z3="7.90109"
                           zFract="0.34907026"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69441"
                           xFract="0.64402031"
                           y3="3.53713"
                           yFract="0.39431832"
                           z3="8.06209"
                           zFract="0.34912902"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96975"
                           xFract="0.8919206"
                           y3="1.29298"
                           yFract="0.14414107"
                           z3="8.05845"
                           zFract="0.34902536"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26241"
                           xFract="0.89245752"
                           y3="3.53348"
                           yFract="0.39391142"
                           z3="8.13467"
                           zFract="0.34514724"/>
                     <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="8.81581"
                           xFract="0.56927345"
                           y3="5.09449"
                           yFract="0.56793241"
                           z3="6.04911"
                           zFract="0.25126657"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09648"
                           xFract="0.56818545"
                           y3="7.34338"
                           yFract="0.81863807"
                           z3="6.13794"
                           zFract="0.24800359"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3996"
                           xFract="0.81880107"
                           y3="5.09869"
                           yFract="0.56840062"
                           z3="6.13294"
                           zFract="0.24775655"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68686"
                           xFract="0.81878879"
                           y3="7.33968"
                           yFract="0.8182256"
                           z3="6.29135"
                           zFract="0.24776841"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97933"
                           xFract="0.64406837"
                           y3="5.77296"
                           yFract="0.64356807"
                           z3="8.23588"
                           zFract="0.34988141"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26273"
                           xFract="0.64406724"
                           y3="8.00703"
                           yFract="0.8926216"
                           z3="8.3927"
                           zFract="0.349841"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54268"
                           xFract="0.89139916"
                           y3="5.78114"
                           yFract="0.64447997"
                           z3="8.36866"
                           zFract="0.3487317"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84359"
                           xFract="0.89246478"
                           y3="8.02648"
                           yFract="0.89478988"
                           z3="8.45061"
                           zFract="0.34509185"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.4061"
                           xFract="0.22695242"
                           y3="1.84215"
                           yFract="0.2053624"
                           z3="8.54053"
                           zFract="0.38977756"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.15535"
                           xFract="0.22721314"
                           y3="6.62315"
                           yFract="0.73834702"
                           z3="8.87937"
                           zFract="0.38983593"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.62249"
                           xFract="0.72196083"
                           y3="2.00839"
                           yFract="0.22389479"
                           z3="8.90742"
                           zFract="0.39174667"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.21232"
                           xFract="0.72372606"
                           y3="6.48479"
                           yFract="0.72292269"
                           z3="9.25624"
                           zFract="0.39324433"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="4.78512"
                           xFract="0.23285027"
                           y3="4.13644"
                           yFract="0.46112925"
                           z3="9.98356"
                           zFract="0.45000493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a41" 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 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a12 a42" order="S"/>
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                     <bond atomRefs2="a13 a65" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a69" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a15 a45" order="S"/>
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                     <bond atomRefs2="a16 a29" order="S"/>
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                     <bond atomRefs2="a16 a31" order="S"/>
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                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
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                     <bond atomRefs2="a18 a22" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" 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"/>
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                     <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="a55 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4BrCu64">
                     <atomArray count="4 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-102.20877912</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-102.19105366</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-102.20287063</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5432</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6680794E-04</array>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                  <bond atomRefs2="a33 a37" order="S"/>
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                  <bond atomRefs2="a34 a35" order="S"/>
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                  <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"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
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                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" 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="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
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                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
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                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" 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 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" 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 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
               </bondArray>
               <formula concise="H4BrCu64">
                  <atomArray count="4 1 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
