<?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">
         <dummy/>
         <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">2025-07-31T15:59:15.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.975843746038587</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.182205883299119</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">94.04</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.74245916"
                        xFract="0.168434"
                        y3="0.0000"
                        yFract="0.168434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.39144666"
                        xFract="0.168434"
                        y3="-1.12128"
                        yFract="0.418434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.67973566"
                        xFract="0.418434"
                        y3="1.12128"
                        yFract="0.168434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="4.32872316"
                        xFract="0.418434"
                        y3="0.0000"
                        yFract="0.418434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.51833319"
                        xFract="0.2434335"
                        y3="0.0000"
                        yFract="0.2434335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.16732069"
                        xFract="0.2434335"
                        y3="-1.12128"
                        yFract="0.4934335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="4.45560969"
                        xFract="0.4934335"
                        y3="1.12128"
                        yFract="0.2434335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.10459719"
                        xFract="0.4934335"
                        y3="0.0000"
                        yFract="0.4934335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="0.70543567"
                        xFract="0.06840784"
                        y3="0.00388268"
                        yFract="0.06754216"
                        z3="-5.29732836"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.36333934"
                        xFract="0.06961017"
                        y3="-1.11131222"
                        yFract="0.31738776"
                        z3="-5.21709054"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.64417722"
                        xFract="0.31809968"
                        y3="1.11712355"
                        yFract="0.0690264"
                        z3="-5.06048056"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.28789929"
                        xFract="0.3180069"
                        y3="0.00328252"
                        yFract="0.31727503"
                        z3="-5.05987418"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.47136109"
                        xFract="0.1423566"
                        y3="0.00229082"
                        yFract="0.14184584"
                        z3="-7.3080044"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.12825251"
                        xFract="0.14227618"
                        y3="-1.13408246"
                        yFract="0.39513061"
                        z3="-7.3072691"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.43370574"
                        xFract="0.39565539"
                        y3="1.1392207"
                        yFract="0.14165534"
                        z3="-7.14799416"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="4.07333367"
                        xFract="0.39389393"
                        y3="0.00262806"
                        yFract="0.39330798"
                        z3="-7.01751055"
                        zFract="0.34263079"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.04043416"
                        xFract="0.168434"
                        y3="-2.24256"
                        yFract="0.668434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.68942166"
                        xFract="0.168434"
                        y3="-3.36384"
                        yFract="0.918434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.97771066"
                        xFract="0.418434"
                        y3="-1.12128"
                        yFract="0.668434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.62669816"
                        xFract="0.418434"
                        y3="-2.24256"
                        yFract="0.918434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.81630819"
                        xFract="0.2434335"
                        y3="-2.24256"
                        yFract="0.7434335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.46529569"
                        xFract="0.2434335"
                        y3="-3.36384"
                        yFract="0.9934335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.75358469"
                        xFract="0.4934335"
                        y3="-1.12128"
                        yFract="0.7434335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.40257219"
                        xFract="0.4934335"
                        y3="-2.24256"
                        yFract="0.9934335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.00341067"
                        xFract="0.06840784"
                        y3="-2.23867732"
                        yFract="0.56754216"
                        z3="-5.29732836"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.66131434"
                        xFract="0.06961017"
                        y3="-3.35387222"
                        yFract="0.81738776"
                        z3="-5.21709054"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.94215222"
                        xFract="0.31809968"
                        y3="-1.12543645"
                        yFract="0.5690264"
                        z3="-5.06048056"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.58587429"
                        xFract="0.3180069"
                        y3="-2.23927748"
                        yFract="0.81727503"
                        z3="-5.05987418"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.76933609"
                        xFract="0.1423566"
                        y3="-2.24026918"
                        yFract="0.64184584"
                        z3="-7.3080044"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.42622751"
                        xFract="0.14227618"
                        y3="-3.37664246"
                        yFract="0.89513061"
                        z3="-7.3072691"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.73168074"
                        xFract="0.39565539"
                        y3="-1.1033393"
                        yFract="0.64165534"
                        z3="-7.14799416"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.37130867"
                        xFract="0.39389393"
                        y3="-2.23993194"
                        yFract="0.89330798"
                        z3="-7.01751055"
                        zFract="0.34263079"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.61701216"
                        xFract="0.668434"
                        y3="2.24256"
                        yFract="0.168434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.26599966"
                        xFract="0.668434"
                        y3="1.12128"
                        yFract="0.418434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="7.55428866"
                        xFract="0.918434"
                        y3="3.36384"
                        yFract="0.168434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.20327616"
                        xFract="0.918434"
                        y3="2.24256"
                        yFract="0.418434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.39288619"
                        xFract="0.7434335"
                        y3="2.24256"
                        yFract="0.2434335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="7.04187369"
                        xFract="0.7434335"
                        y3="1.12128"
                        yFract="0.4934335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.33016269"
                        xFract="0.9934335"
                        y3="3.36384"
                        yFract="0.2434335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.97915019"
                        xFract="0.9934335"
                        y3="2.24256"
                        yFract="0.4934335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.57998867"
                        xFract="0.56840784"
                        y3="2.24644268"
                        yFract="0.06754216"
                        z3="-4.98077436"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="5.23789234"
                        xFract="0.56961017"
                        y3="1.13124778"
                        yFract="0.31738776"
                        z3="-4.90053654"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.51873022"
                        xFract="0.81809968"
                        y3="3.35968355"
                        yFract="0.0690264"
                        z3="-4.74392656"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.16245229"
                        xFract="0.8180069"
                        y3="2.24584252"
                        yFract="0.31727503"
                        z3="-4.74332018"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="5.34591409"
                        xFract="0.6423566"
                        y3="2.24485082"
                        yFract="0.14184584"
                        z3="-6.9914504"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.00280551"
                        xFract="0.64227618"
                        y3="1.10847754"
                        yFract="0.39513061"
                        z3="-6.9907151"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.30825874"
                        xFract="0.89565539"
                        y3="3.3817807"
                        yFract="0.14165534"
                        z3="-6.83144016"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.94788667"
                        xFract="0.89389393"
                        y3="2.24518806"
                        yFract="0.39330798"
                        z3="-6.70095655"
                        zFract="0.34263079"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="6.91498716"
                        xFract="0.668434"
                        y3="0.0000"
                        yFract="0.668434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="7.56397466"
                        xFract="0.668434"
                        y3="-1.12128"
                        yFract="0.918434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="8.85226366"
                        xFract="0.918434"
                        y3="1.12128"
                        yFract="0.668434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="9.50125116"
                        xFract="0.918434"
                        y3="0.0000"
                        yFract="0.918434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="7.69086119"
                        xFract="0.7434335"
                        y3="0.0000"
                        yFract="0.7434335"
                        z3="-2.71077494"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="8.33984869"
                        xFract="0.7434335"
                        y3="-1.12128"
                        yFract="0.9934335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="9.62813769"
                        xFract="0.9934335"
                        y3="1.12128"
                        yFract="0.7434335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="10.27712519"
                        xFract="0.9934335"
                        y3="0.0000"
                        yFract="0.9934335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.87796367"
                        xFract="0.56840784"
                        y3="0.00388268"
                        yFract="0.56754216"
                        z3="-4.98077436"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="6.53586734"
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                        y3="-1.11131222"
                        yFract="0.81738776"
                        z3="-4.90053654"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="7.81670522"
                        xFract="0.81809968"
                        y3="1.11712355"
                        yFract="0.5690264"
                        z3="-4.74392656"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="8.46042729"
                        xFract="0.8180069"
                        y3="0.00328252"
                        yFract="0.81727503"
                        z3="-4.74332018"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="6.64388909"
                        xFract="0.6423566"
                        y3="0.00229082"
                        yFract="0.64184584"
                        z3="-6.9914504"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="7.30078051"
                        xFract="0.64227618"
                        y3="-1.13408246"
                        yFract="0.89513061"
                        z3="-6.9907151"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="8.60623374"
                        xFract="0.89565539"
                        y3="1.1392207"
                        yFract="0.64165534"
                        z3="-6.83144016"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="9.24586167"
                        xFract="0.89389393"
                        y3="0.00262806"
                        yFract="0.89330798"
                        z3="-6.70095655"
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                        x3="2.26579988"
                        xFract="0.21881532"
                        y3="-0.00370278"
                        yFract="0.21964089"
                        z3="-9.35250588"
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                        x3="7.43832788"
                        xFract="0.71881532"
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a8 a53" order="S"/>
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                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a57" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a61" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a62" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a55" 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 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Br2Cu64">
                  <atomArray count="2 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4226.751999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">718.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 2</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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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <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="1.05574"
                           xFract="0.06840798"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.42671"
                           zFract="0.25180893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.06961044"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.50617"
                           zFract="0.24806148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.3180996"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.50696"
                           zFract="0.24809491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.31800737"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.66341"
                           zFract="0.2480638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20364"
                           xFract="0.1423566"
                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.57806"
                           zFract="0.34881876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.14227552"
                           y3="3.54442"
                           yFract="0.39513101"
                           z3="7.73758"
                           zFract="0.34878172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.3956556"
                           y3="1.27068"
                           yFract="0.14165507"
                           z3="7.73866"
                           zFract="0.3488355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10163"
                           xFract="0.39389356"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="7.76527"
                           zFract="0.34263071"/>
                     <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="3.63232"
                           xFract="0.06840817"
                           y3="5.09099"
                           yFract="0.56754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93225"
                           xFract="0.06961063"
                           y3="7.33216"
                           yFract="0.81738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22304"
                           xFract="0.31809979"
                           y3="5.1043"
                           yFract="0.56902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50134"
                           xFract="0.3180066"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78022"
                           xFract="0.14235679"
                           y3="5.75751"
                           yFract="0.6418457"
                           z3="7.89462"
                           zFract="0.34881904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0846"
                           xFract="0.14227572"
                           y3="8.02954"
                           yFract="0.89513101"
                           z3="8.05414"
                           zFract="0.348782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39963"
                           xFract="0.39565579"
                           y3="5.7558"
                           yFract="0.64165507"
                           z3="8.05522"
                           zFract="0.34883578"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67821"
                           xFract="0.39389375"
                           y3="8.01319"
                           yFract="0.89330832"
                           z3="8.08183"
                           zFract="0.34263098"/>
                     <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"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 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="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05969"
                           xFract="0.06864431"
                           y3="0.60849"
                           yFract="0.06783431"
                           z3="5.41783"
                           zFract="0.25137447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35727"
                           xFract="0.06979897"
                           y3="2.84643"
                           yFract="0.31731927"
                           z3="5.50734"
                           zFract="0.24811304"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64649"
                           xFract="0.31800698"
                           y3="0.6209"
                           yFract="0.06921777"
                           z3="5.50796"
                           zFract="0.2481391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92382"
                           xFract="0.31794275"
                           y3="2.84554"
                           yFract="0.31722005"
                           z3="5.66272"
                           zFract="0.24803482"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20335"
                           xFract="0.142338"
                           y3="1.27222"
                           yFract="0.14182675"
                           z3="7.58115"
                           zFract="0.34896558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50892"
                           xFract="0.14242027"
                           y3="3.54338"
                           yFract="0.39501507"
                           z3="7.73853"
                           zFract="0.34882565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82272"
                           xFract="0.39553929"
                           y3="1.2722"
                           yFract="0.14182452"
                           z3="7.73951"
                           zFract="0.348874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10682"
                           xFract="0.39423087"
                           y3="3.53103"
                           yFract="0.3936383"
                           z3="7.77616"
                           zFract="0.34312425"/>
                     <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="3.62925"
                           xFract="0.06819415"
                           y3="5.0895"
                           yFract="0.56737612"
                           z3="5.73846"
                           zFract="0.25159377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93177"
                           xFract="0.06958811"
                           y3="7.33173"
                           yFract="0.81733934"
                           z3="5.82357"
                           zFract="0.24810346"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22218"
                           xFract="0.31802665"
                           y3="5.10412"
                           yFract="0.56900596"
                           z3="5.82414"
                           zFract="0.2481272"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50127"
                           xFract="0.31800094"
                           y3="7.33113"
                           yFract="0.81727245"
                           z3="5.98272"
                           zFract="0.248194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79109"
                           xFract="0.14305436"
                           y3="5.76387"
                           yFract="0.64255471"
                           z3="7.89086"
                           zFract="0.34859977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08384"
                           xFract="0.14281476"
                           y3="8.01851"
                           yFract="0.89390139"
                           z3="8.05108"
                           zFract="0.34865834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38998"
                           xFract="0.3944481"
                           y3="5.76075"
                           yFract="0.6422069"
                           z3="8.05193"
                           zFract="0.34870024"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67198"
                           xFract="0.39349089"
                           y3="8.0096"
                           yFract="0.89290811"
                           z3="8.0872"
                           zFract="0.34290815"/>
                     <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="6.2252"
                           xFract="0.56819415"
                           y3="0.60438"
                           yFract="0.06737612"
                           z3="5.73846"
                           zFract="0.25159377"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52772"
                           xFract="0.56958811"
                           y3="2.84661"
                           yFract="0.31733934"
                           z3="5.82357"
                           zFract="0.24810346"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81813"
                           xFract="0.81802665"
                           y3="0.6190"
                           yFract="0.06900596"
                           z3="5.82414"
                           zFract="0.2481272"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09722"
                           xFract="0.81800094"
                           y3="2.84601"
                           yFract="0.31727245"
                           z3="5.98272"
                           zFract="0.248194"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38704"
                           xFract="0.64305436"
                           y3="1.27875"
                           yFract="0.14255471"
                           z3="7.89086"
                           zFract="0.34859977"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67979"
                           xFract="0.64281476"
                           y3="3.53339"
                           yFract="0.39390139"
                           z3="8.05108"
                           zFract="0.34865834"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98593"
                           xFract="0.8944481"
                           y3="1.27563"
                           yFract="0.1422069"
                           z3="8.05193"
                           zFract="0.34870024"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26793"
                           xFract="0.89349089"
                           y3="3.52448"
                           yFract="0.39290811"
                           z3="8.0872"
                           zFract="0.34290815"/>
                     <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"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 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 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</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="1.07747"
                           xFract="0.06970774"
                           y3="0.62029"
                           yFract="0.06914977"
                           z3="5.37786"
                           zFract="0.24941889"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36447"
                           xFract="0.07064711"
                           y3="2.84369"
                           yFract="0.31701381"
                           z3="5.51258"
                           zFract="0.24834391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64661"
                           xFract="0.31758988"
                           y3="0.62862"
                           yFract="0.07007839"
                           z3="5.51242"
                           zFract="0.24833614"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91958"
                           xFract="0.31765617"
                           y3="2.84332"
                           yFract="0.31697257"
                           z3="5.65964"
                           zFract="0.24790554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20207"
                           xFract="0.14225592"
                           y3="1.27147"
                           yFract="0.14174314"
                           z3="7.59506"
                           zFract="0.34962637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51297"
                           xFract="0.14306999"
                           y3="3.53873"
                           yFract="0.39449669"
                           z3="7.74282"
                           zFract="0.34902401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82123"
                           xFract="0.39501432"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.74333"
                           zFract="0.34904695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13018"
                           xFract="0.39574928"
                           y3="3.54435"
                           yFract="0.39512321"
                           z3="7.82517"
                           zFract="0.3453454"/>
                     <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="3.61543"
                           xFract="0.06723086"
                           y3="5.08279"
                           yFract="0.56662809"
                           z3="5.71685"
                           zFract="0.25062595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92963"
                           xFract="0.06948953"
                           y3="7.32978"
                           yFract="0.81712195"
                           z3="5.82736"
                           zFract="0.24829159"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21833"
                           xFract="0.31769947"
                           y3="5.10331"
                           yFract="0.56891566"
                           z3="5.82695"
                           zFract="0.24827215"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50095"
                           xFract="0.31797445"
                           y3="7.33105"
                           yFract="0.81726353"
                           z3="5.99511"
                           zFract="0.24877924"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84004"
                           xFract="0.14619734"
                           y3="5.79248"
                           yFract="0.64574415"
                           z3="7.87397"
                           zFract="0.34761439"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08042"
                           xFract="0.14523907"
                           y3="7.9689"
                           yFract="0.88837088"
                           z3="8.03732"
                           zFract="0.34810228"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34655"
                           xFract="0.38901439"
                           y3="5.7830"
                           yFract="0.64468732"
                           z3="8.03716"
                           zFract="0.348092"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64392"
                           xFract="0.39167475"
                           y3="7.99346"
                           yFract="0.89110882"
                           z3="8.11139"
                           zFract="0.34415662"/>
                     <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="6.21138"
                           xFract="0.56723086"
                           y3="0.59767"
                           yFract="0.06662809"
                           z3="5.71685"
                           zFract="0.25062595"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52558"
                           xFract="0.56948953"
                           y3="2.84466"
                           yFract="0.31712195"
                           z3="5.82736"
                           zFract="0.24829159"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81428"
                           xFract="0.81769947"
                           y3="0.61819"
                           yFract="0.06891566"
                           z3="5.82695"
                           zFract="0.24827215"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0969"
                           xFract="0.81797445"
                           y3="2.84593"
                           yFract="0.31726353"
                           z3="5.99511"
                           zFract="0.24877924"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43599"
                           xFract="0.64619734"
                           y3="1.30736"
                           yFract="0.14574415"
                           z3="7.87397"
                           zFract="0.34761439"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67637"
                           xFract="0.64523907"
                           y3="3.48378"
                           yFract="0.38837088"
                           z3="8.03732"
                           zFract="0.34810228"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9425"
                           xFract="0.88901439"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="8.03716"
                           zFract="0.348092"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23987"
                           xFract="0.89167475"
                           y3="3.50834"
                           yFract="0.39110882"
                           z3="8.11139"
                           zFract="0.34415662"/>
                     <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="8.82658"
                           xFract="0.56970813"
                           y3="5.10541"
                           yFract="0.56914977"
                           z3="6.01097"
                           zFract="0.24941897"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11358"
                           xFract="0.5706475"
                           y3="7.32881"
                           yFract="0.81701381"
                           z3="6.14569"
                           zFract="0.24834399"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39572"
                           xFract="0.81759027"
                           y3="5.11374"
                           yFract="0.57007839"
                           z3="6.14552"
                           zFract="0.24833575"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66868"
                           xFract="0.81765559"
                           y3="7.32844"
                           yFract="0.81697257"
                           z3="6.29275"
                           zFract="0.24790565"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95117"
                           xFract="0.64225534"
                           y3="5.75659"
                           yFract="0.64174314"
                           z3="8.22817"
                           zFract="0.34962649"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26208"
                           xFract="0.64307037"
                           y3="8.02385"
                           yFract="0.89449669"
                           z3="8.37592"
                           zFract="0.34902362"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57034"
                           xFract="0.8950147"
                           y3="5.76418"
                           yFract="0.64258927"
                           z3="8.37644"
                           zFract="0.34904703"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87929"
                           xFract="0.89574967"
                           y3="8.02947"
                           yFract="0.89512321"
                           z3="8.45828"
                           zFract="0.34534548"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39675"
                           xFract="0.21899727"
                           y3="1.96913"
                           yFract="0.2195181"
                           z3="9.75404"
                           zFract="0.44680896"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.14586"
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                  <formula concise="Br2Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="2.8443"
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                           y3="3.54078"
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                           z3="7.74093"
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                           yFract="0.14225149"
                           z3="7.74165"
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                           yFract="0.39446771"
                           z3="7.80356"
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                           yFract="0.66843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.81721782"
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                           yFract="0.56895579"
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</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="1.07093"
                           xFract="0.06931323"
                           y3="0.61601"
                           yFract="0.06867263"
                           z3="5.39444"
                           zFract="0.25022665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36047"
                           xFract="0.07015273"
                           y3="2.84563"
                           yFract="0.31723009"
                           z3="5.5129"
                           zFract="0.2483673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64658"
                           xFract="0.31783132"
                           y3="0.62422"
                           yFract="0.06958788"
                           z3="5.51305"
                           zFract="0.24837328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92307"
                           xFract="0.31787969"
                           y3="2.84537"
                           yFract="0.3172011"
                           z3="5.66367"
                           zFract="0.24808206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19827"
                           xFract="0.14201243"
                           y3="1.26924"
                           yFract="0.14149454"
                           z3="7.58864"
                           zFract="0.34933836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51264"
                           xFract="0.14275876"
                           y3="3.54376"
                           yFract="0.39505743"
                           z3="7.74011"
                           zFract="0.34888878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82511"
                           xFract="0.39556763"
                           y3="1.27585"
                           yFract="0.14223142"
                           z3="7.74079"
                           zFract="0.34892135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12202"
                           xFract="0.39521539"
                           y3="3.53976"
                           yFract="0.39461152"
                           z3="7.80957"
                           zFract="0.34464108"/>
                     <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="3.62026"
                           xFract="0.0675617"
                           y3="5.08524"
                           yFract="0.56690122"
                           z3="5.72618"
                           zFract="0.25104783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92841"
                           xFract="0.06926165"
                           y3="7.33176"
                           yFract="0.81734268"
                           z3="5.82529"
                           zFract="0.2481942"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21972"
                           xFract="0.31795045"
                           y3="5.10121"
                           yFract="0.56868155"
                           z3="5.82528"
                           zFract="0.24819291"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5020"
                           xFract="0.31803541"
                           y3="7.33178"
                           yFract="0.81734491"
                           z3="5.98924"
                           zFract="0.24849822"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81973"
                           xFract="0.14490545"
                           y3="5.78039"
                           yFract="0.64439636"
                           z3="7.87782"
                           zFract="0.34787471"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08108"
                           xFract="0.14404842"
                           y3="7.99149"
                           yFract="0.89088921"
                           z3="8.04049"
                           zFract="0.34821211"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36579"
                           xFract="0.39147784"
                           y3="5.77213"
                           yFract="0.64347554"
                           z3="8.04073"
                           zFract="0.34822296"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65387"
                           xFract="0.39231448"
                           y3="7.99926"
                           yFract="0.8917554"
                           z3="8.10405"
                           zFract="0.34377215"/>
                     <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="6.21621"
                           xFract="0.5675617"
                           y3="0.60012"
                           yFract="0.06690122"
                           z3="5.72618"
                           zFract="0.25104783"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52436"
                           xFract="0.56926165"
                           y3="2.84664"
                           yFract="0.31734268"
                           z3="5.82529"
                           zFract="0.2481942"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81567"
                           xFract="0.81795045"
                           y3="0.61609"
                           yFract="0.06868155"
                           z3="5.82528"
                           zFract="0.24819291"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09795"
                           xFract="0.81803541"
                           y3="2.84666"
                           yFract="0.31734491"
                           z3="5.98924"
                           zFract="0.24849822"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41568"
                           xFract="0.64490545"
                           y3="1.29527"
                           yFract="0.14439636"
                           z3="7.87782"
                           zFract="0.34787471"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67703"
                           xFract="0.64404842"
                           y3="3.50637"
                           yFract="0.39088921"
                           z3="8.04049"
                           zFract="0.34821211"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96174"
                           xFract="0.89147784"
                           y3="1.28701"
                           yFract="0.14347554"
                           z3="8.04073"
                           zFract="0.34822296"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24982"
                           xFract="0.89231448"
                           y3="3.51414"
                           yFract="0.3917554"
                           z3="8.10405"
                           zFract="0.34377215"/>
                     <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"
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                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
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                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82004"
                           xFract="0.56931361"
                           y3="5.10113"
                           yFract="0.56867263"
                           z3="6.02755"
                           zFract="0.25022673"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10958"
                           xFract="0.57015311"
                           y3="7.33075"
                           yFract="0.81723009"
                           z3="6.14601"
                           zFract="0.24836738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39568"
                           xFract="0.81783074"
                           y3="5.10934"
                           yFract="0.56958788"
                           z3="6.14616"
                           zFract="0.24837339"/>
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                           id="a60"
                           x3="12.67217"
                           xFract="0.81787911"
                           y3="7.33049"
                           yFract="0.8172011"
                           z3="6.29678"
                           zFract="0.24808217"/>
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                           x3="9.94737"
                           xFract="0.64201185"
                           y3="5.75436"
                           yFract="0.64149454"
                           z3="8.22175"
                           zFract="0.34933847"/>
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                           id="a62"
                           x3="11.26175"
                           xFract="0.64275915"
                           y3="8.02888"
                           yFract="0.89505743"
                           z3="8.37322"
                           zFract="0.34888886"/>
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                           x3="12.57421"
                           xFract="0.89556705"
                           y3="5.76097"
                           yFract="0.64223142"
                           z3="8.3739"
                           zFract="0.34892147"/>
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                           x3="13.87113"
                           xFract="0.89521577"
                           y3="8.02488"
                           yFract="0.89461152"
                           z3="8.44268"
                           zFract="0.34464116"/>
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                           x3="3.39651"
                           xFract="0.21894408"
                           y3="1.96967"
                           yFract="0.21957829"
                           z3="9.7587"
                           zFract="0.44702847"/>
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                           x3="11.14562"
                           xFract="0.71894447"
                           y3="6.45479"
                           yFract="0.71957829"
                           z3="10.39181"
                           zFract="0.44702855"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07474"
                           xFract="0.06953103"
                           y3="0.61872"
                           yFract="0.06897474"
                           z3="5.39138"
                           zFract="0.25006685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35807"
                           xFract="0.06980134"
                           y3="2.84778"
                           yFract="0.31746977"
                           z3="5.5206"
                           zFract="0.24873368"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.3179976"
                           y3="0.62133"
                           yFract="0.06926571"
                           z3="5.52067"
                           zFract="0.24873722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9278"
                           xFract="0.31816255"
                           y3="2.84851"
                           yFract="0.31755115"
                           z3="5.67149"
                           zFract="0.24843188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18549"
                           xFract="0.14119243"
                           y3="1.26176"
                           yFract="0.14066067"
                           z3="7.5878"
                           zFract="0.34934813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5169"
                           xFract="0.14268577"
                           y3="3.55249"
                           yFract="0.39603065"
                           z3="7.73771"
                           zFract="0.34874875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83452"
                           xFract="0.39650612"
                           y3="1.27533"
                           yFract="0.14217345"
                           z3="7.7383"
                           zFract="0.34877767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12829"
                           xFract="0.39561268"
                           y3="3.54352"
                           yFract="0.39503068"
                           z3="7.82714"
                           zFract="0.34544512"/>
                     <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="3.61658"
                           xFract="0.06728872"
                           y3="5.08375"
                           yFract="0.56673512"
                           z3="5.7256"
                           zFract="0.25103359"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9221"
                           xFract="0.06846845"
                           y3="7.33506"
                           yFract="0.81771056"
                           z3="5.82412"
                           zFract="0.24815174"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2188"
                           xFract="0.31826135"
                           y3="5.09401"
                           yFract="0.5678789"
                           z3="5.82401"
                           zFract="0.24814771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50466"
                           xFract="0.31817926"
                           y3="7.33382"
                           yFract="0.81757233"
                           z3="5.98806"
                           zFract="0.2484315"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82346"
                           xFract="0.14517883"
                           y3="5.78196"
                           yFract="0.64457138"
                           z3="7.8673"
                           zFract="0.34736531"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07862"
                           xFract="0.14369512"
                           y3="7.99357"
                           yFract="0.89112108"
                           z3="8.03203"
                           zFract="0.34781685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36605"
                           xFract="0.39167345"
                           y3="5.76906"
                           yFract="0.64313329"
                           z3="8.03211"
                           zFract="0.3478209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64677"
                           xFract="0.39184196"
                           y3="7.99541"
                           yFract="0.89132621"
                           z3="8.11376"
                           zFract="0.34425689"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.21253"
                           xFract="0.56728872"
                           y3="0.59863"
                           yFract="0.06673512"
                           z3="5.7256"
                           zFract="0.25103359"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51805"
                           xFract="0.56846845"
                           y3="2.84994"
                           yFract="0.31771056"
                           z3="5.82412"
                           zFract="0.24815174"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81475"
                           xFract="0.81826135"
                           y3="0.60889"
                           yFract="0.0678789"
                           z3="5.82401"
                           zFract="0.24814771"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10061"
                           xFract="0.81817926"
                           y3="2.8487"
                           yFract="0.31757233"
                           z3="5.98806"
                           zFract="0.2484315"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41941"
                           xFract="0.64517883"
                           y3="1.29684"
                           yFract="0.14457138"
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                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 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 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07571"
                           xFract="0.0695737"
                           y3="0.61964"
                           yFract="0.0690773"
                           z3="5.3891"
                           zFract="0.24995502"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3574"
                           xFract="0.06970159"
                           y3="2.84841"
                           yFract="0.31754"
                           z3="5.52677"
                           zFract="0.24902548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.31801519"
                           y3="0.6207"
                           yFract="0.06919547"
                           z3="5.5268"
                           zFract="0.24902781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9298"
                           xFract="0.31826759"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.67755"
                           zFract="0.24870918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17964"
                           xFract="0.14082297"
                           y3="1.25823"
                           yFract="0.14026715"
                           z3="7.58962"
                           zFract="0.34945671"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51998"
                           xFract="0.14283634"
                           y3="3.55514"
                           yFract="0.39632607"
                           z3="7.73828"
                           zFract="0.34876231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83809"
                           xFract="0.39676014"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.73877"
                           zFract="0.34878679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13079"
                           xFract="0.39577937"
                           y3="3.54487"
                           yFract="0.39518118"
                           z3="7.83854"
                           zFract="0.34597316"/>
                     <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="3.61597"
                           xFract="0.06721531"
                           y3="5.08401"
                           yFract="0.5667641"
                           z3="5.72265"
                           zFract="0.25089582"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91955"
                           xFract="0.06813366"
                           y3="7.33665"
                           yFract="0.81788782"
                           z3="5.82257"
                           zFract="0.24808336"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2186"
                           xFract="0.31839583"
                           y3="5.09124"
                           yFract="0.5675701"
                           z3="5.82245"
                           zFract="0.24807936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50489"
                           xFract="0.31817095"
                           y3="7.33437"
                           yFract="0.81763364"
                           z3="5.9855"
                           zFract="0.24830922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82414"
                           xFract="0.14523901"
                           y3="5.78206"
                           yFract="0.64458253"
                           z3="7.85938"
                           zFract="0.34698976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07746"
                           xFract="0.14339529"
                           y3="7.99695"
                           yFract="0.89149789"
                           z3="8.02544"
                           zFract="0.34750384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36823"
                           xFract="0.39203467"
                           y3="5.76635"
                           yFract="0.64283118"
                           z3="8.02536"
                           zFract="0.34750088"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64389"
                           xFract="0.39165019"
                           y3="7.99385"
                           yFract="0.8911523"
                           z3="8.12167"
                           zFract="0.34464075"/>
                     <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="6.21192"
                           xFract="0.56721531"
                           y3="0.59889"
                           yFract="0.0667641"
                           z3="5.72265"
                           zFract="0.25089582"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5155"
                           xFract="0.56813366"
                           y3="2.85153"
                           yFract="0.31788782"
                           z3="5.82257"
                           zFract="0.24808336"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81455"
                           xFract="0.81839583"
                           y3="0.60612"
                           yFract="0.0675701"
                           z3="5.82245"
                           zFract="0.24807936"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10084"
                           xFract="0.81817095"
                           y3="2.84925"
                           yFract="0.31763364"
                           z3="5.9855"
                           zFract="0.24830922"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42009"
                           xFract="0.64523901"
                           y3="1.29694"
                           yFract="0.14458253"
                           z3="7.85938"
                           zFract="0.34698976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67341"
                           xFract="0.64339529"
                           y3="3.51183"
                           yFract="0.39149789"
                           z3="8.02544"
                           zFract="0.34750384"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96418"
                           xFract="0.89203467"
                           y3="1.28123"
                           yFract="0.14283118"
                           z3="8.02536"
                           zFract="0.34750088"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23984"
                           xFract="0.89165019"
                           y3="3.50873"
                           yFract="0.3911523"
                           z3="8.12167"
                           zFract="0.34464075"/>
                     <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="8.82482"
                           xFract="0.56957409"
                           y3="5.10476"
                           yFract="0.5690773"
                           z3="6.02221"
                           zFract="0.2499551"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10651"
                           xFract="0.56970198"
                           y3="7.33353"
                           yFract="0.81754"
                           z3="6.15988"
                           zFract="0.24902556"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39556"
                           xFract="0.81801461"
                           y3="5.10582"
                           yFract="0.56919547"
                           z3="6.15991"
                           zFract="0.24902793"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67891"
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                  <formula concise="Br2Cu64">
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61927"
                           yFract="0.06903606"
                           z3="5.38792"
                           zFract="0.24990277"/>
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                           y3="2.84797"
                           yFract="0.31749095"
                           z3="5.53031"
                           zFract="0.24919159"/>
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                           y3="0.62157"
                           yFract="0.06929246"
                           z3="5.53035"
                           zFract="0.24919455"/>
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                           xFract="0.31824072"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.6809"
                           zFract="0.24886713"/>
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                           y3="1.25799"
                           yFract="0.14024039"
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                           y3="3.5535"
                           yFract="0.39614325"
                           z3="7.74043"
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                           y3="1.27941"
                           yFract="0.14262829"
                           z3="7.74084"
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                           y3="3.54444"
                           yFract="0.39513324"
                           z3="7.84313"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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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"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <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="1.07496"
                           xFract="0.06951731"
                           y3="0.61935"
                           yFract="0.06904498"
                           z3="5.38818"
                           zFract="0.24991429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35782"
                           xFract="0.06976107"
                           y3="2.84807"
                           yFract="0.3175021"
                           z3="5.52954"
                           zFract="0.24915544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64624"
                           xFract="0.31795561"
                           y3="0.62139"
                           yFract="0.06927239"
                           z3="5.52958"
                           zFract="0.24915837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92969"
                           xFract="0.3182464"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.68017"
                           zFract="0.24883271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17949"
                           xFract="0.14081902"
                           y3="1.25804"
                           yFract="0.14024597"
                           z3="7.59187"
                           zFract="0.34956355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52118"
                           xFract="0.14302397"
                           y3="3.55385"
                           yFract="0.39618226"
                           z3="7.73996"
                           zFract="0.34884022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83743"
                           xFract="0.39659028"
                           y3="1.27888"
                           yFract="0.14256921"
                           z3="7.74039"
                           zFract="0.34886189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13047"
                           xFract="0.39576732"
                           y3="3.54453"
                           yFract="0.39514327"
                           z3="7.84214"
                           zFract="0.34614439"/>
                     <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="3.61702"
                           xFract="0.06726406"
                           y3="5.08496"
                           yFract="0.56687001"
                           z3="5.7199"
                           zFract="0.25076154"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91983"
                           xFract="0.0681535"
                           y3="7.33678"
                           yFract="0.81790231"
                           z3="5.82152"
                           zFract="0.24803282"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21882"
                           xFract="0.31839156"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="5.82144"
                           zFract="0.24803033"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50392"
                           xFract="0.31809773"
                           y3="7.3340"
                           yFract="0.81759239"
                           z3="5.98344"
                           zFract="0.24821551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82314"
                           xFract="0.14517566"
                           y3="5.78146"
                           yFract="0.64451564"
                           z3="7.8561"
                           zFract="0.34683899"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07742"
                           xFract="0.14325204"
                           y3="7.99946"
                           yFract="0.8917777"
                           z3="8.02259"
                           zFract="0.34736538"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37034"
                           xFract="0.39231471"
                           y3="5.76498"
                           yFract="0.64267846"
                           z3="8.0224"
                           zFract="0.34735752"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64419"
                           xFract="0.39166975"
                           y3="7.99402"
                           yFract="0.89117125"
                           z3="8.1253"
                           zFract="0.34481076"/>
                     <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="6.21297"
                           xFract="0.56726406"
                           y3="0.59984"
                           yFract="0.06687001"
                           z3="5.7199"
                           zFract="0.25076154"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51578"
                           xFract="0.5681535"
                           y3="2.85166"
                           yFract="0.31790231"
                           z3="5.82152"
                           zFract="0.24803282"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81477"
                           xFract="0.81839156"
                           y3="0.60658"
                           yFract="0.06762138"
                           z3="5.82144"
                           zFract="0.24803033"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09987"
                           xFract="0.81809773"
                           y3="2.84888"
                           yFract="0.31759239"
                           z3="5.98344"
                           zFract="0.24821551"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41909"
                           xFract="0.64517566"
                           y3="1.29634"
                           yFract="0.14451564"
                           z3="7.8561"
                           zFract="0.34683899"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67337"
                           xFract="0.64325204"
                           y3="3.51434"
                           yFract="0.3917777"
                           z3="8.02259"
                           zFract="0.34736538"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96629"
                           xFract="0.89231471"
                           y3="1.27986"
                           yFract="0.14267846"
                           z3="8.0224"
                           zFract="0.34735752"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24014"
                           xFract="0.89166975"
                           y3="3.5089"
                           yFract="0.39117125"
                           z3="8.1253"
                           zFract="0.34481076"/>
                     <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="8.82406"
                           xFract="0.56951673"
                           y3="5.10447"
                           yFract="0.56904498"
                           z3="6.02129"
                           zFract="0.2499144"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10692"
                           xFract="0.56976049"
                           y3="7.33319"
                           yFract="0.8175021"
                           z3="6.16265"
                           zFract="0.24915555"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39535"
                           xFract="0.81795599"
                           y3="5.10651"
                           yFract="0.56927239"
                           z3="6.16269"
                           zFract="0.24915846"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67879"
                           xFract="0.81824582"
                           y3="7.33541"
                           yFract="0.81774958"
                           z3="6.31328"
                           zFract="0.24883282"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9286"
                           xFract="0.64081941"
                           y3="5.74316"
                           yFract="0.64024597"
                           z3="8.22497"
                           zFract="0.34956316"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27028"
                           xFract="0.64302339"
                           y3="8.03897"
                           yFract="0.89618226"
                           z3="8.37307"
                           zFract="0.34884033"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58654"
                           xFract="0.89659066"
                           y3="5.7640"
                           yFract="0.64256921"
                           z3="8.3735"
                           zFract="0.34886197"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87957"
                           xFract="0.89576674"
                           y3="8.02965"
                           yFract="0.89514327"
                           z3="8.47525"
                           zFract="0.3461445"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39723"
                           xFract="0.21898703"
                           y3="1.97015"
                           yFract="0.2196318"
                           z3="9.74638"
                           zFract="0.44644471"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.14634"
                           xFract="0.71898741"
                           y3="6.45527"
                           yFract="0.7196318"
                           z3="10.37948"
                           zFract="0.44644432"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" 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"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" 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"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07493"
                           xFract="0.06951497"
                           y3="0.61934"
                           yFract="0.06904386"
                           z3="5.38814"
                           zFract="0.2499125"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35783"
                           xFract="0.06976315"
                           y3="2.84805"
                           yFract="0.31749987"
                           z3="5.52965"
                           zFract="0.24916063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64624"
                           xFract="0.3179545"
                           y3="0.62141"
                           yFract="0.06927462"
                           z3="5.52968"
                           zFract="0.24916305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92968"
                           xFract="0.31824543"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.68027"
                           zFract="0.24883745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17949"
                           xFract="0.14081957"
                           y3="1.25803"
                           yFract="0.14024485"
                           z3="7.59195"
                           zFract="0.34956734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52122"
                           xFract="0.14303061"
                           y3="3.5538"
                           yFract="0.39617669"
                           z3="7.74002"
                           zFract="0.34884301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83741"
                           xFract="0.3965839"
                           y3="1.27896"
                           yFract="0.14257812"
                           z3="7.74045"
                           zFract="0.34886464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13045"
                           xFract="0.39576594"
                           y3="3.54452"
                           yFract="0.39514216"
                           z3="7.84227"
                           zFract="0.34615059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61706"
                           xFract="0.06726626"
                           y3="5.08499"
                           yFract="0.56687335"
                           z3="5.7198"
                           zFract="0.25075666"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91984"
                           xFract="0.06815447"
                           y3="7.33678"
                           yFract="0.81790231"
                           z3="5.82148"
                           zFract="0.24803091"/>
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                           id="a27"
                           x3="6.21883"
                           xFract="0.31839197"
                           y3="5.09171"
                           yFract="0.56762249"
                           z3="5.8214"
                           zFract="0.2480284"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50388"
                           xFract="0.31809498"
                           y3="7.33398"
                           yFract="0.81759016"
                           z3="5.98336"
                           zFract="0.24821188"/>
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                           id="a29"
                           x3="4.8231"
                           xFract="0.14517346"
                           y3="5.78143"
                           yFract="0.6445123"
                           z3="7.85598"
                           zFract="0.3468335"/>
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                           id="a30"
                           x3="6.07742"
                           xFract="0.14324704"
                           y3="7.99955"
                           yFract="0.89178773"
                           z3="8.02248"
                           zFract="0.34736005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37042"
                           xFract="0.39232522"
                           y3="5.76493"
                           yFract="0.64267288"
                           z3="8.02229"
                           zFract="0.34735218"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6442"
                           xFract="0.39167016"
                           y3="7.99403"
                           yFract="0.89117237"
                           z3="8.12544"
                           zFract="0.34481731"/>
                     <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"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a40 a55" 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"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.07513"
                           xFract="0.06952541"
                           y3="0.6195"
                           yFract="0.0690617"
                           z3="5.38553"
                           zFract="0.2497886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3577"
                           xFract="0.06973337"
                           y3="2.84836"
                           yFract="0.31753442"
                           z3="5.53207"
                           zFract="0.24927459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64647"
                           xFract="0.31797062"
                           y3="0.62152"
                           yFract="0.06928689"
                           z3="5.53213"
                           zFract="0.24927772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92864"
                           xFract="0.3181338"
                           y3="2.85049"
                           yFract="0.31777188"
                           z3="5.6811"
                           zFract="0.24887926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18136"
                           xFract="0.14093148"
                           y3="1.25927"
                           yFract="0.14038309"
                           z3="7.59428"
                           zFract="0.34966973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52048"
                           xFract="0.14282692"
                           y3="3.55618"
                           yFract="0.39644201"
                           z3="7.74017"
                           zFract="0.34884825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83915"
                           xFract="0.39684928"
                           y3="1.27721"
                           yFract="0.14238304"
                           z3="7.74069"
                           zFract="0.34887386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13005"
                           xFract="0.39573505"
                           y3="3.54438"
                           yFract="0.39512655"
                           z3="7.84055"
                           zFract="0.34607088"/>
                     <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="3.61679"
                           xFract="0.06725793"
                           y3="5.08467"
                           yFract="0.56683768"
                           z3="5.71866"
                           zFract="0.25070423"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92017"
                           xFract="0.06814528"
                           y3="7.33752"
                           yFract="0.8179848"
                           z3="5.82087"
                           zFract="0.24799996"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21946"
                           xFract="0.31840789"
                           y3="5.09252"
                           yFract="0.56771279"
                           z3="5.82093"
                           zFract="0.24800307"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50496"
                           xFract="0.31814051"
                           y3="7.33504"
                           yFract="0.81770833"
                           z3="5.9842"
                           zFract="0.2482466"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82207"
                           xFract="0.14507889"
                           y3="5.78134"
                           yFract="0.64450227"
                           z3="7.85206"
                           zFract="0.3466518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07895"
                           xFract="0.14344103"
                           y3="7.99872"
                           yFract="0.89169521"
                           z3="8.0191"
                           zFract="0.34719765"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37058"
                           xFract="0.39222907"
                           y3="5.76694"
                           yFract="0.64289696"
                           z3="8.01917"
                           zFract="0.34720126"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64583"
                           xFract="0.39178719"
                           y3="7.99476"
                           yFract="0.89125375"
                           z3="8.12636"
                           zFract="0.34485477"/>
                     <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="6.21274"
                           xFract="0.56725793"
                           y3="0.59955"
                           yFract="0.06683768"
                           z3="5.71866"
                           zFract="0.25070423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51612"
                           xFract="0.56814528"
                           y3="2.8524"
                           yFract="0.3179848"
                           z3="5.82087"
                           zFract="0.24799996"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81541"
                           xFract="0.81840789"
                           y3="0.6074"
                           yFract="0.06771279"
                           z3="5.82093"
                           zFract="0.24800307"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10091"
                           xFract="0.81814051"
                           y3="2.84992"
                           yFract="0.31770833"
                           z3="5.9842"
                           zFract="0.2482466"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41802"
                           xFract="0.64507889"
                           y3="1.29622"
                           yFract="0.14450227"
                           z3="7.85206"
                           zFract="0.3466518"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6749"
                           xFract="0.64344103"
                           y3="3.5136"
                           yFract="0.39169521"
                           z3="8.0191"
                           zFract="0.34719765"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96653"
                           xFract="0.89222907"
                           y3="1.28182"
                           yFract="0.14289696"
                           z3="8.01917"
                           zFract="0.34720126"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24178"
                           xFract="0.89178719"
                           y3="3.50964"
                           yFract="0.39125375"
                           z3="8.12636"
                           zFract="0.34485477"/>
                     <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"
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                  <formula concise="Br2Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31752105"
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                           yFract="0.14242763"
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                           yFract="0.39516668"
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                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07836"
                           xFract="0.06971103"
                           y3="0.62178"
                           yFract="0.06931587"
                           z3="5.38449"
                           zFract="0.24972644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35731"
                           xFract="0.06972232"
                           y3="2.84788"
                           yFract="0.31748091"
                           z3="5.53128"
                           zFract="0.24923927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64592"
                           xFract="0.31784804"
                           y3="0.62277"
                           yFract="0.06942624"
                           z3="5.53217"
                           zFract="0.24927911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92832"
                           xFract="0.31811008"
                           y3="2.85036"
                           yFract="0.31775738"
                           z3="5.67975"
                           zFract="0.24881674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18118"
                           xFract="0.14091297"
                           y3="1.25929"
                           yFract="0.14038532"
                           z3="7.59428"
                           zFract="0.34967022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52188"
                           xFract="0.14286618"
                           y3="3.55791"
                           yFract="0.39663487"
                           z3="7.74129"
                           zFract="0.34889412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83988"
                           xFract="0.39682933"
                           y3="1.27884"
                           yFract="0.14256475"
                           z3="7.74161"
                           zFract="0.3489124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1309"
                           xFract="0.39573614"
                           y3="3.54584"
                           yFract="0.39528931"
                           z3="7.83575"
                           zFract="0.34583967"/>
                     <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="3.61607"
                           xFract="0.06716223"
                           y3="5.08514"
                           yFract="0.56689007"
                           z3="5.71599"
                           zFract="0.25057963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91988"
                           xFract="0.06805227"
                           y3="7.33869"
                           yFract="0.81811523"
                           z3="5.81801"
                           zFract="0.24786399"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2201"
                           xFract="0.31842921"
                           y3="5.09325"
                           yFract="0.56779417"
                           z3="5.81838"
                           zFract="0.24787977"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50879"
                           xFract="0.31838801"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="5.98189"
                           zFract="0.24812294"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82334"
                           xFract="0.14512336"
                           y3="5.78275"
                           yFract="0.64465945"
                           z3="7.84903"
                           zFract="0.34650291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08059"
                           xFract="0.14357846"
                           y3="7.9991"
                           yFract="0.89173757"
                           z3="8.01459"
                           zFract="0.34697964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37174"
                           xFract="0.39228567"
                           y3="5.76794"
                           yFract="0.64300844"
                           z3="8.01448"
                           zFract="0.34697511"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64724"
                           xFract="0.39185796"
                           y3="7.99594"
                           yFract="0.89138529"
                           z3="8.12845"
                           zFract="0.34494727"/>
                     <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="6.21202"
                           xFract="0.56716223"
                           y3="0.60002"
                           yFract="0.06689007"
                           z3="5.71599"
                           zFract="0.25057963"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51583"
                           xFract="0.56805227"
                           y3="2.85357"
                           yFract="0.31811523"
                           z3="5.81801"
                           zFract="0.24786399"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81605"
                           xFract="0.81842921"
                           y3="0.60813"
                           yFract="0.06779417"
                           z3="5.81838"
                           zFract="0.24787977"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10474"
                           xFract="0.81838801"
                           y3="2.85213"
                           yFract="0.3179547"
                           z3="5.98189"
                           zFract="0.24812294"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41929"
                           xFract="0.64512336"
                           y3="1.29763"
                           yFract="0.14465945"
                           z3="7.84903"
                           zFract="0.34650291"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67654"
                           xFract="0.64357846"
                           y3="3.51398"
                           yFract="0.39173757"
                           z3="8.01459"
                           zFract="0.34697964"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96769"
                           xFract="0.89228567"
                           y3="1.28282"
                           yFract="0.14300844"
                           z3="8.01448"
                           zFract="0.34697511"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24319"
                           xFract="0.89185796"
                           y3="3.51082"
                           yFract="0.39138529"
                           z3="8.12845"
                           zFract="0.34494727"/>
                     <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="8.82746"
                           xFract="0.56971045"
                           y3="5.1069"
                           yFract="0.56931587"
                           z3="6.0176"
                           zFract="0.24972655"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10641"
                           xFract="0.56972174"
                           y3="7.3330"
                           yFract="0.81748091"
                           z3="6.16439"
                           zFract="0.24923938"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39502"
                           xFract="0.81784746"
                           y3="5.10789"
                           yFract="0.56942624"
                           z3="6.16528"
                           zFract="0.24927922"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67743"
                           xFract="0.81811047"
                           y3="7.33548"
                           yFract="0.81775738"
                           z3="6.31285"
                           zFract="0.24881636"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93029"
                           xFract="0.64091336"
                           y3="5.74441"
                           yFract="0.64038532"
                           z3="8.22739"
                           zFract="0.3496703"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27099"
                           xFract="0.64286657"
                           y3="8.04303"
                           yFract="0.89663487"
                           z3="8.37439"
                           zFract="0.34889373"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58898"
                           xFract="0.89682875"
                           y3="5.76396"
                           yFract="0.64256475"
                           z3="8.37472"
                           zFract="0.34891252"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88001"
                           xFract="0.89573652"
                           y3="8.03096"
                           yFract="0.89528931"
                           z3="8.46885"
                           zFract="0.34583929"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38929"
                           xFract="0.21842775"
                           y3="1.9664"
                           yFract="0.21921376"
                           z3="9.75022"
                           zFract="0.44665494"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.1384"
                           xFract="0.71842814"
                           y3="6.45152"
                           yFract="0.71921376"
                           z3="10.38333"
                           zFract="0.44665502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.18">
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                     <scalar id="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"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07728"
                           xFract="0.06964884"
                           y3="0.62102"
                           yFract="0.06923115"
                           z3="5.38484"
                           zFract="0.24974732"/>
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                           x3="2.35744"
                           xFract="0.069726"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53155"
                           zFract="0.24925135"/>
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                           x3="3.6461"
                           xFract="0.31788876"
                           y3="0.62235"
                           yFract="0.06937941"
                           z3="5.53216"
                           zFract="0.24927882"/>
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                           x3="4.92843"
                           xFract="0.31811794"
                           y3="2.85041"
                           yFract="0.31776296"
                           z3="5.6802"
                           zFract="0.24883756"/>
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                           x3="2.18124"
                           xFract="0.14091932"
                           y3="1.25928"
                           yFract="0.1403842"
                           z3="7.59428"
                           zFract="0.34967006"/>
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                           xFract="0.1428524"
                           y3="3.55734"
                           yFract="0.39657133"
                           z3="7.74091"
                           zFract="0.34887852"/>
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                           x3="4.83963"
                           xFract="0.3968357"
                           y3="1.27829"
                           yFract="0.14250343"
                           z3="7.7413"
                           zFract="0.34889943"/>
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                           xFract="0.39573628"
                           y3="3.54535"
                           yFract="0.39523469"
                           z3="7.83735"
                           zFract="0.34591674"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           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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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.08498"
                           yFract="0.56687224"
                           z3="5.71688"
                           zFract="0.25062117"/>
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                           x3="4.91998"
                           xFract="0.0680836"
                           y3="7.3383"
                           yFract="0.81807176"
                           z3="5.81897"
                           zFract="0.24790962"/>
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                           xFract="0.31842224"
                           y3="5.09301"
                           yFract="0.56776742"
                           z3="5.81923"
                           zFract="0.24792086"/>
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                           xFract="0.31830537"
                           y3="7.33651"
                           yFract="0.81787221"
                           z3="5.98267"
                           zFract="0.24816465"/>
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                           x3="4.82291"
                           xFract="0.14510789"
                           y3="5.78228"
                           yFract="0.64460706"
                           z3="7.85004"
                           zFract="0.34655256"/>
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                           y3="7.99897"
                           yFract="0.89172308"
                           z3="8.0161"
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                           xFract="0.39226685"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.01605"
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                           x3="8.64676"
                           xFract="0.39183377"
                           y3="7.99554"
                           yFract="0.8913407"
                           z3="8.12775"
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                           y3="1.51089"
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                           zFract="0.05000415"/>
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                           yFract="0.41843362"
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                           zFract="0.05000381"/>
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
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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"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0777"
                           xFract="0.06967999"
                           y3="0.62119"
                           yFract="0.0692501"
                           z3="5.38474"
                           zFract="0.24974111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35789"
                           xFract="0.06972397"
                           y3="2.84886"
                           yFract="0.31759016"
                           z3="5.53171"
                           zFract="0.24925623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64682"
                           xFract="0.31794559"
                           y3="0.62258"
                           yFract="0.06940505"
                           z3="5.53218"
                           zFract="0.2492773"/>
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                           id="a12"
                           x3="4.92816"
                           xFract="0.31807851"
                           y3="2.85065"
                           yFract="0.31778971"
                           z3="5.68003"
                           zFract="0.24882992"/>
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                           xFract="0.1409235"
                           y3="1.25964"
                           yFract="0.14042434"
                           z3="7.59456"
                           zFract="0.34968194"/>
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                           x3="3.52211"
                           xFract="0.14294172"
                           y3="3.55695"
                           yFract="0.39652785"
                           z3="7.74138"
                           zFract="0.34889931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83938"
                           xFract="0.39673713"
                           y3="1.27963"
                           yFract="0.14265282"
                           z3="7.74191"
                           zFract="0.34892667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13106"
                           xFract="0.39576382"
                           y3="3.54562"
                           yFract="0.39526479"
                           z3="7.83659"
                           zFract="0.34587919"/>
                     <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"
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                           xFract="0.06716556"
                           y3="5.08508"
                           yFract="0.56688338"
                           z3="5.71705"
                           zFract="0.25062971"/>
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                           id="a26"
                           x3="4.9207"
                           xFract="0.06813876"
                           y3="7.33856"
                           yFract="0.81810074"
                           z3="5.81818"
                           zFract="0.24786986"/>
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                           id="a27"
                           x3="6.22011"
                           xFract="0.31840408"
                           y3="5.09372"
                           yFract="0.56784657"
                           z3="5.81837"
                           zFract="0.24787849"/>
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                           id="a28"
                           x3="7.50783"
                           xFract="0.31831021"
                           y3="7.33698"
                           yFract="0.8179246"
                           z3="5.98217"
                           zFract="0.24813937"/>
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                           id="a29"
                           x3="4.82332"
                           xFract="0.14511032"
                           y3="5.78295"
                           yFract="0.64468175"
                           z3="7.84925"
                           zFract="0.34651301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08033"
                           xFract="0.14354055"
                           y3="7.99933"
                           yFract="0.89176321"
                           z3="8.01483"
                           zFract="0.34699132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37164"
                           xFract="0.39228544"
                           y3="5.76777"
                           yFract="0.64298949"
                           z3="8.0146"
                           zFract="0.34698134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64708"
                           xFract="0.39185082"
                           y3="7.99579"
                           yFract="0.89136857"
                           z3="8.12739"
                           zFract="0.34489801"/>
                     <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"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           y3="2.85344"
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                           z3="5.81818"
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                           yFract="0.06784657"
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                           z3="5.98217"
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                           z3="7.84925"
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                           z3="8.01483"
                           zFract="0.34699132"/>
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                           z3="8.0146"
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                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a27" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a34" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a38" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 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 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="66">0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="66">0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="66">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="66">0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.02308655</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.02648118</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-89.02421809</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5043</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1024612E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0777"
                        xFract="0.06967999"
                        y3="0.62119"
                        yFract="0.0692501"
                        z3="5.38474"
                        zFract="0.24974111"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35789"
                        xFract="0.06972397"
                        y3="2.84886"
                        yFract="0.31759016"
                        z3="5.53171"
                        zFract="0.24925623"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64682"
                        xFract="0.31794559"
                        y3="0.62258"
                        yFract="0.06940505"
                        z3="5.53218"
                        zFract="0.2492773"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92816"
                        xFract="0.31807851"
                        y3="2.85065"
                        yFract="0.31778971"
                        z3="5.68003"
                        zFract="0.24882992"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18149"
                        xFract="0.1409235"
                        y3="1.25964"
                        yFract="0.14042434"
                        z3="7.59456"
                        zFract="0.34968194"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52211"
                        xFract="0.14294172"
                        y3="3.55695"
                        yFract="0.39652785"
                        z3="7.74138"
                        zFract="0.34889931"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.83938"
                        xFract="0.39673713"
                        y3="1.27963"
                        yFract="0.14265282"
                        z3="7.74191"
                        zFract="0.34892667"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13106"
                        xFract="0.39576382"
                        y3="3.54562"
                        yFract="0.39526479"
                        z3="7.83659"
                        zFract="0.34587919"/>
                  <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="3.61607"
                        xFract="0.06716556"
                        y3="5.08508"
                        yFract="0.56688338"
                        z3="5.71705"
                        zFract="0.25062971"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.9207"
                        xFract="0.06813876"
                        y3="7.33856"
                        yFract="0.81810074"
                        z3="5.81818"
                        zFract="0.24786986"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22011"
                        xFract="0.31840408"
                        y3="5.09372"
                        yFract="0.56784657"
                        z3="5.81837"
                        zFract="0.24787849"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50783"
                        xFract="0.31831021"
                        y3="7.33698"
                        yFract="0.8179246"
                        z3="5.98217"
                        zFract="0.24813937"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82332"
                        xFract="0.14511032"
                        y3="5.78295"
                        yFract="0.64468175"
                        z3="7.84925"
                        zFract="0.34651301"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08033"
                        xFract="0.14354055"
                        y3="7.99933"
                        yFract="0.89176321"
                        z3="8.01483"
                        zFract="0.34699132"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37164"
                        xFract="0.39228544"
                        y3="5.76777"
                        yFract="0.64298949"
                        z3="8.0146"
                        zFract="0.34698134"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.64708"
                        xFract="0.39185082"
                        y3="7.99579"
                        yFract="0.89136857"
                        z3="8.12739"
                        zFract="0.34489801"/>
                  <atom elementType="Cu"
                        id="a33"
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
