<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-12T19:11:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.07655039"
                        xFract="0.06958252"
                        y3="0.62094414"
                        yFract="0.06922269"
                        z3="5.38431452"
                        zFract="0.24972478"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35472176"
                        xFract="0.06942492"
                        y3="2.84873016"
                        yFract="0.31757569"
                        z3="5.53324831"
                        zFract="0.24933812"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64459179"
                        xFract="0.31787055"
                        y3="0.62005259"
                        yFract="0.0691233"
                        z3="5.53353014"
                        zFract="0.24935161"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92469989"
                        xFract="0.31784121"
                        y3="2.84890023"
                        yFract="0.31759465"
                        z3="5.68850537"
                        zFract="0.24924244"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18350827"
                        xFract="0.14104878"
                        y3="1.26089721"
                        yFract="0.14056449"
                        z3="7.58774538"
                        zFract="0.34935271"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51086258"
                        xFract="0.14092388"
                        y3="3.57370845"
                        yFract="0.39839608"
                        z3="7.7456067"
                        zFract="0.34910306"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84868478"
                        xFract="0.39865033"
                        y3="1.26137425"
                        yFract="0.14061767"
                        z3="7.7465333"
                        zFract="0.3491483"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13143836"
                        xFract="0.395764"
                        y3="3.5462754"
                        yFract="0.39533785"
                        z3="7.83382712"
                        zFract="0.34574673"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.6323936"
                        xFract="0.06917209"
                        y3="5.07736153"
                        yFract="0.56602293"
                        z3="5.70112564"
                        zFract="0.24984467"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92051873"
                        xFract="0.06795912"
                        y3="7.34147935"
                        yFract="0.81842619"
                        z3="5.8210456"
                        zFract="0.24800062"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22045941"
                        xFract="0.31823315"
                        y3="5.09740634"
                        yFract="0.56825752"
                        z3="5.82649623"
                        zFract="0.24825447"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50956036"
                        xFract="0.31830287"
                        y3="7.34012421"
                        yFract="0.81827512"
                        z3="5.98523127"
                        zFract="0.24827346"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80759608"
                        xFract="0.14347029"
                        y3="5.78511248"
                        yFract="0.64492282"
                        z3="7.8523709"
                        zFract="0.34670192"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08056711"
                        xFract="0.14353504"
                        y3="7.99984204"
                        yFract="0.89182029"
                        z3="8.00853611"
                        zFract="0.34669303"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38758357"
                        xFract="0.39372257"
                        y3="5.76964375"
                        yFract="0.64319837"
                        z3="8.01977491"
                        zFract="0.3471762"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67627299"
                        xFract="0.39560109"
                        y3="7.97907252"
                        yFract="0.88950491"
                        z3="8.15140656"
                        zFract="0.34597406"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21287595"
                        xFract="0.56623148"
                        y3="0.61827083"
                        yFract="0.06892467"
                        z3="5.70135596"
                        zFract="0.24985669"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52025906"
                        xFract="0.56856634"
                        y3="2.8520225"
                        yFract="0.31794272"
                        z3="5.82641773"
                        zFract="0.24825022"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81825852"
                        xFract="0.81870938"
                        y3="0.60692922"
                        yFract="0.06766031"
                        z3="5.82094154"
                        zFract="0.24799618"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10697783"
                        xFract="0.81860487"
                        y3="2.85212028"
                        yFract="0.31795362"
                        z3="5.98532921"
                        zFract="0.24827866"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41323582"
                        xFract="0.6453535"
                        y3="1.28294696"
                        yFract="0.14302259"
                        z3="7.85259661"
                        zFract="0.34671307"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68532717"
                        xFract="0.64367532"
                        y3="3.52753181"
                        yFract="0.39324832"
                        z3="8.01986548"
                        zFract="0.34718039"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96792198"
                        xFract="0.89228736"
                        y3="1.28319337"
                        yFract="0.14305006"
                        z3="8.00845224"
                        zFract="0.34668961"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2425484"
                        xFract="0.88991666"
                        y3="3.54466192"
                        yFract="0.39515798"
                        z3="8.15126433"
                        zFract="0.34596829"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.81011069"
                        xFract="0.56857388"
                        y3="5.09716683"
                        yFract="0.56823082"
                        z3="5.9978273"
                        zFract="0.24886059"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09961988"
                        xFract="0.56871951"
                        y3="7.33922835"
                        yFract="0.81817525"
                        z3="6.15717447"
                        zFract="0.24890836"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39646165"
                        xFract="0.81849738"
                        y3="5.09869581"
                        yFract="0.56840127"
                        z3="6.15722635"
                        zFract="0.24891069"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68551853"
                        xFract="0.8185868"
                        y3="7.34098222"
                        yFract="0.81837077"
                        z3="6.30737091"
                        zFract="0.24852549"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97272344"
                        xFract="0.64361686"
                        y3="5.76959055"
                        yFract="0.64319244"
                        z3="8.20158313"
                        zFract="0.34828902"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.2698781"
                        xFract="0.64524249"
                        y3="7.99830902"
                        yFract="0.89164939"
                        z3="8.34847477"
                        zFract="0.34774974"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55047773"
                        xFract="0.89191726"
                        y3="5.78538374"
                        yFract="0.64495306"
                        z3="8.34866876"
                        zFract="0.34775953"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84841669"
                        xFract="0.8936982"
                        y3="8.01267065"
                        yFract="0.89325042"
                        z3="8.49058077"
                        zFract="0.34698559"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="3.38889035"
                        xFract="0.21836443"
                        y3="1.9668446"
                        yFract="0.21926332"
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                        zFract="0.44640415"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a10 a14" order="S"/>
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                  <bond atomRefs2="a10 a25" order="S"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        x3="11.24254847"
                        xFract="0.88991666"
                        y3="3.54466196"
                        yFract="0.39515798"
                        z3="8.15126427"
                        zFract="0.34596829"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.81011066"
                        xFract="0.56857388"
                        y3="5.09716684"
                        yFract="0.56823082"
                        z3="5.9978273"
                        zFract="0.24886059"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09961982"
                        xFract="0.56871951"
                        y3="7.33922832"
                        yFract="0.81817525"
                        z3="6.15717438"
                        zFract="0.24890836"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39646166"
                        xFract="0.81849738"
                        y3="5.09869584"
                        yFract="0.56840127"
                        z3="6.15722627"
                        zFract="0.24891069"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68551856"
                        xFract="0.81858681"
                        y3="7.34098218"
                        yFract="0.81837077"
                        z3="6.30737087"
                        zFract="0.24852549"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97272347"
                        xFract="0.64361686"
                        y3="5.76959054"
                        yFract="0.64319244"
                        z3="8.20158307"
                        zFract="0.34828902"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26987815"
                        xFract="0.64524249"
                        y3="7.99830902"
                        yFract="0.89164939"
                        z3="8.34847484"
                        zFract="0.34774974"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55047768"
                        xFract="0.89191726"
                        y3="5.7853837"
                        yFract="0.64495306"
                        z3="8.34866871"
                        zFract="0.34775953"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84841664"
                        xFract="0.8936982"
                        y3="8.01267066"
                        yFract="0.89325042"
                        z3="8.49058085"
                        zFract="0.34698559"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="3.38889039"
                        xFract="0.21836443"
                        y3="1.96684458"
                        yFract="0.21926332"
                        z3="9.7448924"
                        zFract="0.44640415"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 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 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="BrCu64">
                  <atomArray count="1 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">711.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.07655"
                           xFract="0.06958271"
                           y3="0.62094"
                           yFract="0.06922223"
                           z3="5.38431"
                           zFract="0.24972457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.06942476"
                           y3="2.84873"
                           yFract="0.31757567"
                           z3="5.53325"
                           zFract="0.24933821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64459"
                           xFract="0.31787052"
                           y3="0.62005"
                           yFract="0.06912301"
                           z3="5.53353"
                           zFract="0.24935161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9247"
                           xFract="0.31784123"
                           y3="2.8489"
                           yFract="0.31759462"
                           z3="5.68851"
                           zFract="0.24924266"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18351"
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                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07655"
                           xFract="0.06958271"
                           y3="0.62094"
                           yFract="0.06922223"
                           z3="5.38431"
                           zFract="0.24972457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.06942476"
                           y3="2.84873"
                           yFract="0.31757567"
                           z3="5.53325"
                           zFract="0.24933821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64459"
                           xFract="0.31787052"
                           y3="0.62005"
                           yFract="0.06912301"
                           z3="5.53353"
                           zFract="0.24935161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9247"
                           xFract="0.31784123"
                           y3="2.8489"
                           yFract="0.31759462"
                           z3="5.68851"
                           zFract="0.24924266"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18351"
                           xFract="0.14104879"
                           y3="1.2609"
                           yFract="0.1405648"
                           z3="7.58775"
                           zFract="0.34935292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51086"
                           xFract="0.14092354"
                           y3="3.57371"
                           yFract="0.39839625"
                           z3="7.74561"
                           zFract="0.34910322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84868"
                           xFract="0.3986501"
                           y3="1.26137"
                           yFract="0.1406172"
                           z3="7.74653"
                           zFract="0.34914817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13144"
                           xFract="0.3957639"
                           y3="3.54628"
                           yFract="0.39533836"
                           z3="7.83383"
                           zFract="0.34574685"/>
                     <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="3.63239"
                           xFract="0.06917183"
                           y3="5.07736"
                           yFract="0.56602276"
                           z3="5.70113"
                           zFract="0.24984489"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92052"
                           xFract="0.06795921"
                           y3="7.34148"
                           yFract="0.81842626"
                           z3="5.82105"
                           zFract="0.24800082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22046"
                           xFract="0.318233"
                           y3="5.09741"
                           yFract="0.56825793"
                           z3="5.8265"
                           zFract="0.24825464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50956"
                           xFract="0.31830307"
                           y3="7.34012"
                           yFract="0.81827465"
                           z3="5.98523"
                           zFract="0.24827341"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8076"
                           xFract="0.14347081"
                           y3="5.78511"
                           yFract="0.64492254"
                           z3="7.85237"
                           zFract="0.34670187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08057"
                           xFract="0.14353543"
                           y3="7.99984"
                           yFract="0.89182006"
                           z3="8.00854"
                           zFract="0.34669321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38758"
                           xFract="0.39372243"
                           y3="5.76964"
                           yFract="0.64319795"
                           z3="8.01977"
                           zFract="0.34717599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67627"
                           xFract="0.39560094"
                           y3="7.97907"
                           yFract="0.88950463"
                           z3="8.15141"
                           zFract="0.34597424"/>
                     <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="6.21288"
                           xFract="0.56623192"
                           y3="0.61827"
                           yFract="0.06892458"
                           z3="5.70136"
                           zFract="0.24985687"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56856657"
                           y3="2.85202"
                           yFract="0.31794244"
                           z3="5.82642"
                           zFract="0.24825033"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81826"
                           xFract="0.81870948"
                           y3="0.60693"
                           yFract="0.0676604"
                           z3="5.82094"
                           zFract="0.2479961"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10698"
                           xFract="0.8186051"
                           y3="2.85212"
                           yFract="0.31795359"
                           z3="5.98533"
                           zFract="0.24827869"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41324"
                           xFract="0.64535374"
                           y3="1.28295"
                           yFract="0.14302293"
                           z3="7.8526"
                           zFract="0.34671321"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68533"
                           xFract="0.64367569"
                           y3="3.52753"
                           yFract="0.39324812"
                           z3="8.01987"
                           zFract="0.3471806"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96792"
                           xFract="0.89228736"
                           y3="1.28319"
                           yFract="0.14304968"
                           z3="8.00845"
                           zFract="0.34668952"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24255"
                           xFract="0.88991692"
                           y3="3.54466"
                           yFract="0.39515777"
                           z3="8.15126"
                           zFract="0.34596808"/>
                     <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="8.81011"
                           xFract="0.56857364"
                           y3="5.09717"
                           yFract="0.56823117"
                           z3="5.99783"
                           zFract="0.24886071"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09962"
                           xFract="0.56871943"
                           y3="7.33923"
                           yFract="0.81817543"
                           z3="6.15717"
                           zFract="0.24890815"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39646"
                           xFract="0.81849699"
                           y3="5.0987"
                           yFract="0.56840174"
                           z3="6.15723"
                           zFract="0.24891086"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68552"
                           xFract="0.81858707"
                           y3="7.34098"
                           yFract="0.81837052"
                           z3="6.30737"
                           zFract="0.24852545"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97272"
                           xFract="0.64361656"
                           y3="5.76959"
                           yFract="0.64319238"
                           z3="8.20158"
                           zFract="0.34828888"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26988"
                           xFract="0.64524262"
                           y3="7.99831"
                           yFract="0.8916495"
                           z3="8.34847"
                           zFract="0.34774951"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55048"
                           xFract="0.89191769"
                           y3="5.78538"
                           yFract="0.64495264"
                           z3="8.34867"
                           zFract="0.34775959"/>
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                           id="a64"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="BrCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07655"
                           xFract="0.06958271"
                           y3="0.62094"
                           yFract="0.06922223"
                           z3="5.38431"
                           zFract="0.24972457"/>
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                           xFract="0.06942476"
                           y3="2.84873"
                           yFract="0.31757567"
                           z3="5.53325"
                           zFract="0.24933821"/>
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                           xFract="0.31787052"
                           y3="0.62005"
                           yFract="0.06912301"
                           z3="5.53353"
                           zFract="0.24935161"/>
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                           x3="4.9247"
                           xFract="0.31784123"
                           y3="2.8489"
                           yFract="0.31759462"
                           z3="5.68851"
                           zFract="0.24924266"/>
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                           x3="2.18351"
                           xFract="0.14104879"
                           y3="1.2609"
                           yFract="0.1405648"
                           z3="7.58775"
                           zFract="0.34935292"/>
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                           xFract="0.14092354"
                           y3="3.57371"
                           yFract="0.39839625"
                           z3="7.74561"
                           zFract="0.34910322"/>
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                           x3="4.84868"
                           xFract="0.3986501"
                           y3="1.26137"
                           yFract="0.1406172"
                           z3="7.74653"
                           zFract="0.34914817"/>
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                           x3="6.13144"
                           xFract="0.3957639"
                           y3="3.54628"
                           yFract="0.39533836"
                           z3="7.83383"
                           zFract="0.34574685"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06917183"
                           y3="5.07736"
                           yFract="0.56602276"
                           z3="5.70113"
                           zFract="0.24984489"/>
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                           xFract="0.06795921"
                           y3="7.34148"
                           yFract="0.81842626"
                           z3="5.82105"
                           zFract="0.24800082"/>
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                           x3="6.22046"
                           xFract="0.318233"
                           y3="5.09741"
                           yFract="0.56825793"
                           z3="5.8265"
                           zFract="0.24825464"/>
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                           xFract="0.31830307"
                           y3="7.34012"
                           yFract="0.81827465"
                           z3="5.98523"
                           zFract="0.24827341"/>
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                           xFract="0.14347081"
                           y3="5.78511"
                           yFract="0.64492254"
                           z3="7.85237"
                           zFract="0.34670187"/>
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                           xFract="0.14353543"
                           y3="7.99984"
                           yFract="0.89182006"
                           z3="8.00854"
                           zFract="0.34669321"/>
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                           xFract="0.39372243"
                           y3="5.76964"
                           yFract="0.64319795"
                           z3="8.01977"
                           zFract="0.34717599"/>
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                           yFract="0.88950463"
                           z3="8.15141"
                           zFract="0.34597424"/>
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                           yFract="0.16843362"
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                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
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                           zFract="0.1500039"/>
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.07655"
                           xFract="0.06958271"
                           y3="0.62094"
                           yFract="0.06922223"
                           z3="5.38431"
                           zFract="0.24972457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.06942476"
                           y3="2.84873"
                           yFract="0.31757567"
                           z3="5.53325"
                           zFract="0.24933821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64459"
                           xFract="0.31787052"
                           y3="0.62005"
                           yFract="0.06912301"
                           z3="5.53353"
                           zFract="0.24935161"/>
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                           x3="4.9247"
                           xFract="0.31784123"
                           y3="2.8489"
                           yFract="0.31759462"
                           z3="5.68851"
                           zFract="0.24924266"/>
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                           xFract="0.14104879"
                           y3="1.2609"
                           yFract="0.1405648"
                           z3="7.58775"
                           zFract="0.34935292"/>
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                           id="a14"
                           x3="3.51086"
                           xFract="0.14092354"
                           y3="3.57371"
                           yFract="0.39839625"
                           z3="7.74561"
                           zFract="0.34910322"/>
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                           id="a15"
                           x3="4.84868"
                           xFract="0.3986501"
                           y3="1.26137"
                           yFract="0.1406172"
                           z3="7.74653"
                           zFract="0.34914817"/>
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                           id="a16"
                           x3="6.13144"
                           xFract="0.3957639"
                           y3="3.54628"
                           yFract="0.39533836"
                           z3="7.83383"
                           zFract="0.34574685"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63239"
                           xFract="0.06917183"
                           y3="5.07736"
                           yFract="0.56602276"
                           z3="5.70113"
                           zFract="0.24984489"/>
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                           x3="4.92052"
                           xFract="0.06795921"
                           y3="7.34148"
                           yFract="0.81842626"
                           z3="5.82105"
                           zFract="0.24800082"/>
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                           x3="6.22046"
                           xFract="0.318233"
                           y3="5.09741"
                           yFract="0.56825793"
                           z3="5.8265"
                           zFract="0.24825464"/>
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                           id="a28"
                           x3="7.50956"
                           xFract="0.31830307"
                           y3="7.34012"
                           yFract="0.81827465"
                           z3="5.98523"
                           zFract="0.24827341"/>
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                           id="a29"
                           x3="4.8076"
                           xFract="0.14347081"
                           y3="5.78511"
                           yFract="0.64492254"
                           z3="7.85237"
                           zFract="0.34670187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08057"
                           xFract="0.14353543"
                           y3="7.99984"
                           yFract="0.89182006"
                           z3="8.00854"
                           zFract="0.34669321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38758"
                           xFract="0.39372243"
                           y3="5.76964"
                           yFract="0.64319795"
                           z3="8.01977"
                           zFract="0.34717599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67627"
                           xFract="0.39560094"
                           y3="7.97907"
                           yFract="0.88950463"
                           z3="8.15141"
                           zFract="0.34597424"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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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"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           y3="0.61827"
                           yFract="0.06892458"
                           z3="5.70136"
                           zFract="0.24985687"/>
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                           z3="5.82642"
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                           yFract="0.0676604"
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                           xFract="0.8186051"
                           y3="2.85212"
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                           z3="5.98533"
                           zFract="0.24827869"/>
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                           y3="1.28295"
                           yFract="0.14302293"
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                           zFract="0.34671321"/>
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                           yFract="0.39324812"
                           z3="8.01987"
                           zFract="0.3471806"/>
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                           xFract="0.89228736"
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                           z3="8.00845"
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                           z3="8.15126"
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="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"/>
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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="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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"
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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="1.07655"
                           xFract="0.06958271"
                           y3="0.62094"
                           yFract="0.06922223"
                           z3="5.38431"
                           zFract="0.24972457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.06942476"
                           y3="2.84873"
                           yFract="0.31757567"
                           z3="5.53325"
                           zFract="0.24933821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64459"
                           xFract="0.31787052"
                           y3="0.62005"
                           yFract="0.06912301"
                           z3="5.53353"
                           zFract="0.24935161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9247"
                           xFract="0.31784123"
                           y3="2.8489"
                           yFract="0.31759462"
                           z3="5.68851"
                           zFract="0.24924266"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18351"
                           xFract="0.14104879"
                           y3="1.2609"
                           yFract="0.1405648"
                           z3="7.58775"
                           zFract="0.34935292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51086"
                           xFract="0.14092354"
                           y3="3.57371"
                           yFract="0.39839625"
                           z3="7.74561"
                           zFract="0.34910322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84868"
                           xFract="0.3986501"
                           y3="1.26137"
                           yFract="0.1406172"
                           z3="7.74653"
                           zFract="0.34914817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13144"
                           xFract="0.3957639"
                           y3="3.54628"
                           yFract="0.39533836"
                           z3="7.83383"
                           zFract="0.34574685"/>
                     <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="3.63239"
                           xFract="0.06917183"
                           y3="5.07736"
                           yFract="0.56602276"
                           z3="5.70113"
                           zFract="0.24984489"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92052"
                           xFract="0.06795921"
                           y3="7.34148"
                           yFract="0.81842626"
                           z3="5.82105"
                           zFract="0.24800082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22046"
                           xFract="0.318233"
                           y3="5.09741"
                           yFract="0.56825793"
                           z3="5.8265"
                           zFract="0.24825464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50956"
                           xFract="0.31830307"
                           y3="7.34012"
                           yFract="0.81827465"
                           z3="5.98523"
                           zFract="0.24827341"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8076"
                           xFract="0.14347081"
                           y3="5.78511"
                           yFract="0.64492254"
                           z3="7.85237"
                           zFract="0.34670187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08057"
                           xFract="0.14353543"
                           y3="7.99984"
                           yFract="0.89182006"
                           z3="8.00854"
                           zFract="0.34669321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38758"
                           xFract="0.39372243"
                           y3="5.76964"
                           yFract="0.64319795"
                           z3="8.01977"
                           zFract="0.34717599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67627"
                           xFract="0.39560094"
                           y3="7.97907"
                           yFract="0.88950463"
                           z3="8.15141"
                           zFract="0.34597424"/>
                     <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="6.21288"
                           xFract="0.56623192"
                           y3="0.61827"
                           yFract="0.06892458"
                           z3="5.70136"
                           zFract="0.24985687"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56856657"
                           y3="2.85202"
                           yFract="0.31794244"
                           z3="5.82642"
                           zFract="0.24825033"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81826"
                           xFract="0.81870948"
                           y3="0.60693"
                           yFract="0.0676604"
                           z3="5.82094"
                           zFract="0.2479961"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10698"
                           xFract="0.8186051"
                           y3="2.85212"
                           yFract="0.31795359"
                           z3="5.98533"
                           zFract="0.24827869"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41324"
                           xFract="0.64535374"
                           y3="1.28295"
                           yFract="0.14302293"
                           z3="7.8526"
                           zFract="0.34671321"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68533"
                           xFract="0.64367569"
                           y3="3.52753"
                           yFract="0.39324812"
                           z3="8.01987"
                           zFract="0.3471806"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96792"
                           xFract="0.89228736"
                           y3="1.28319"
                           yFract="0.14304968"
                           z3="8.00845"
                           zFract="0.34668952"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24255"
                           xFract="0.88991692"
                           y3="3.54466"
                           yFract="0.39515777"
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                           zFract="0.34596808"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31757567"
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                           yFract="0.1406172"
                           z3="7.74653"
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07655"
                           xFract="0.06958271"
                           y3="0.62094"
                           yFract="0.06922223"
                           z3="5.38431"
                           zFract="0.24972457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.06942476"
                           y3="2.84873"
                           yFract="0.31757567"
                           z3="5.53325"
                           zFract="0.24933821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64459"
                           xFract="0.31787052"
                           y3="0.62005"
                           yFract="0.06912301"
                           z3="5.53353"
                           zFract="0.24935161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9247"
                           xFract="0.31784123"
                           y3="2.8489"
                           yFract="0.31759462"
                           z3="5.68851"
                           zFract="0.24924266"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18351"
                           xFract="0.14104879"
                           y3="1.2609"
                           yFract="0.1405648"
                           z3="7.58775"
                           zFract="0.34935292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51086"
                           xFract="0.14092354"
                           y3="3.57371"
                           yFract="0.39839625"
                           z3="7.74561"
                           zFract="0.34910322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84868"
                           xFract="0.3986501"
                           y3="1.26137"
                           yFract="0.1406172"
                           z3="7.74653"
                           zFract="0.34914817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13144"
                           xFract="0.3957639"
                           y3="3.54628"
                           yFract="0.39533836"
                           z3="7.83383"
                           zFract="0.34574685"/>
                     <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="3.63239"
                           xFract="0.06917183"
                           y3="5.07736"
                           yFract="0.56602276"
                           z3="5.70113"
                           zFract="0.24984489"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92052"
                           xFract="0.06795921"
                           y3="7.34148"
                           yFract="0.81842626"
                           z3="5.82105"
                           zFract="0.24800082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22046"
                           xFract="0.318233"
                           y3="5.09741"
                           yFract="0.56825793"
                           z3="5.8265"
                           zFract="0.24825464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50956"
                           xFract="0.31830307"
                           y3="7.34012"
                           yFract="0.81827465"
                           z3="5.98523"
                           zFract="0.24827341"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8076"
                           xFract="0.14347081"
                           y3="5.78511"
                           yFract="0.64492254"
                           z3="7.85237"
                           zFract="0.34670187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08057"
                           xFract="0.14353543"
                           y3="7.99984"
                           yFract="0.89182006"
                           z3="8.00854"
                           zFract="0.34669321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38758"
                           xFract="0.39372243"
                           y3="5.76964"
                           yFract="0.64319795"
                           z3="8.01977"
                           zFract="0.34717599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67627"
                           xFract="0.39560094"
                           y3="7.97907"
                           yFract="0.88950463"
                           z3="8.15141"
                           zFract="0.34597424"/>
                     <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="6.21288"
                           xFract="0.56623192"
                           y3="0.61827"
                           yFract="0.06892458"
                           z3="5.70136"
                           zFract="0.24985687"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56856657"
                           y3="2.85202"
                           yFract="0.31794244"
                           z3="5.82642"
                           zFract="0.24825033"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81826"
                           xFract="0.81870948"
                           y3="0.60693"
                           yFract="0.0676604"
                           z3="5.82094"
                           zFract="0.2479961"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10698"
                           xFract="0.8186051"
                           y3="2.85212"
                           yFract="0.31795359"
                           z3="5.98533"
                           zFract="0.24827869"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41324"
                           xFract="0.64535374"
                           y3="1.28295"
                           yFract="0.14302293"
                           z3="7.8526"
                           zFract="0.34671321"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68533"
                           xFract="0.64367569"
                           y3="3.52753"
                           yFract="0.39324812"
                           z3="8.01987"
                           zFract="0.3471806"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96792"
                           xFract="0.89228736"
                           y3="1.28319"
                           yFract="0.14304968"
                           z3="8.00845"
                           zFract="0.34668952"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24255"
                           xFract="0.88991692"
                           y3="3.54466"
                           yFract="0.39515777"
                           z3="8.15126"
                           zFract="0.34596808"/>
                     <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="8.81011"
                           xFract="0.56857364"
                           y3="5.09717"
                           yFract="0.56823117"
                           z3="5.99783"
                           zFract="0.24886071"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09962"
                           xFract="0.56871943"
                           y3="7.33923"
                           yFract="0.81817543"
                           z3="6.15717"
                           zFract="0.24890815"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39646"
                           xFract="0.81849699"
                           y3="5.0987"
                           yFract="0.56840174"
                           z3="6.15723"
                           zFract="0.24891086"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68552"
                           xFract="0.81858707"
                           y3="7.34098"
                           yFract="0.81837052"
                           z3="6.30737"
                           zFract="0.24852545"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97272"
                           xFract="0.64361656"
                           y3="5.76959"
                           yFract="0.64319238"
                           z3="8.20158"
                           zFract="0.34828888"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26988"
                           xFract="0.64524262"
                           y3="7.99831"
                           yFract="0.8916495"
                           z3="8.34847"
                           zFract="0.34774951"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55048"
                           xFract="0.89191769"
                           y3="5.78538"
                           yFract="0.64495264"
                           z3="8.34867"
                           zFract="0.34775959"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84842"
                           xFract="0.89369856"
                           y3="8.01267"
                           yFract="0.89325035"
                           z3="8.49058"
                           zFract="0.34698555"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38889"
                           xFract="0.21836465"
                           y3="1.96684"
                           yFract="0.21926281"
                           z3="9.72489"
                           zFract="0.44546106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a41" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a14 a25" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a45" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a27" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a34" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a38" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="BrCu64">
                     <atomArray count="1 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="65">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65</array>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="65">0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="3">f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="3">121.980966 60.833088 32.099364</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="585">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.001564 -0.026648 0.999644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.485981 0.873639 0.024049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.873968 0.485845 0.011584</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="195">2.610426 1.510893 1.273813 3.898715 3.753453 1.432090 5.196690 1.510893 1.432090 6.484979 3.753453 1.590367 3.772784 2.183657 3.489688 5.061073 4.426217 3.647965 6.359048 2.183657 3.647965 7.647337 4.426217 3.806242 1.076550 0.620944 5.384315 2.354722 2.848730 5.533248 3.644592 0.620053 5.533530 4.924700 2.848900 5.688505 2.183508 1.260897 7.587745 3.510863 3.573708 7.745607 4.848685 1.261374 7.746533 6.131438 3.546275 7.833827 5.187004 5.996013 1.590367 6.475293 8.238573 1.748644 7.773268 5.996013 1.748644 9.061557 8.238573 1.906921 6.349362 6.668777 3.806242 7.637651 8.911337 3.964519 8.935626 6.668777 3.964519 10.223915 8.911337 4.122796 3.632394 5.077362 5.701126 4.920519 7.341479 5.821046 6.220459 5.097406 5.826496 7.509560 7.340124 5.985231 4.807596 5.785112 7.852371 6.080567 7.999842 8.008536 7.387584 5.769644 8.019775 8.676273 7.979073 8.151407 7.782954 1.510893 1.590367 9.071243 3.753453 1.748644 10.369218 1.510893 1.748644 11.657507 3.753453 1.906921 8.945312 2.183657 3.806242 10.233601 4.426217 3.964519 11.531576 2.183657 3.964519 12.819865 4.426217 4.122796 6.212876 0.618271 5.701356 7.520259 2.852023 5.826418 8.818259 0.606929 5.820941 10.106978 2.852120 5.985329 7.413236 1.282947 7.852597 8.685327 3.527532 8.019865 9.967922 1.283193 8.008452 11.242548 3.544662 8.151264 10.359532 5.996013 1.906921 11.647821 8.238573 2.065198 12.945796 5.996013 2.065198 14.234085 8.238573 2.223475 11.521890 6.668777 4.122796 12.810179 8.911337 4.281073 14.108154 6.668777 4.281073 15.396443 8.911337 4.439350 8.810111 5.097167 5.997827 10.099620 7.339228 6.157174 11.396462 5.098696 6.157226 12.685519 7.340982 6.307371 9.972723 5.769591 8.201583 11.269878 7.998309 8.348475 12.550478 5.785384 8.348669 13.848417 8.012671 8.490581 3.388890 1.966845 9.744892</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-87.62252183</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-87.65939408</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-87.63481258</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5515</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6756421E-03</array>
                  </module>
               </property>
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            <molecule id="final">
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                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
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                  <bond atomRefs2="a24 a50" order="S"/>
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                  <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"/>
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                  <bond atomRefs2="a28 a30" order="S"/>
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                  <bond atomRefs2="a28 a32" order="S"/>
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                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 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 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="BrCu64">
                  <atomArray count="1 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
