<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-06T09:29:54.000</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="1.0798775"
                        xFract="0.06979068"
                        y3="0.6229872"
                        yFract="0.06945045"
                        z3="5.3771949"
                        zFract="0.24937608"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35859765"
                        xFract="0.06994099"
                        y3="2.84618369"
                        yFract="0.31729181"
                        z3="5.52836133"
                        zFract="0.24910077"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64421986"
                        xFract="0.31760779"
                        y3="0.62413692"
                        yFract="0.06957862"
                        z3="5.52882635"
                        zFract="0.24912408"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94453529"
                        xFract="0.31911739"
                        y3="2.86044691"
                        yFract="0.31888187"
                        z3="5.7167792"
                        zFract="0.25049902"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18481787"
                        xFract="0.14117056"
                        y3="1.26098386"
                        yFract="0.14057415"
                        z3="7.584559"
                        zFract="0.34919855"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51308048"
                        xFract="0.14102591"
                        y3="3.57573187"
                        yFract="0.39862165"
                        z3="7.74478695"
                        zFract="0.34905463"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.85102611"
                        xFract="0.39882166"
                        y3="1.26236456"
                        yFract="0.14072807"
                        z3="7.74593223"
                        zFract="0.34911155"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13404043"
                        xFract="0.39600454"
                        y3="3.54647328"
                        yFract="0.39535991"
                        z3="7.88885514"
                        zFract="0.34833344"/>
                  <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="3.63276097"
                        xFract="0.06935019"
                        y3="5.0747938"
                        yFract="0.56573668"
                        z3="5.69568342"
                        zFract="0.2495913"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.922752"
                        xFract="0.0679988"
                        y3="7.3446523"
                        yFract="0.81877991"
                        z3="5.82126433"
                        zFract="0.24799919"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22075737"
                        xFract="0.31821333"
                        y3="5.09828192"
                        yFract="0.56835513"
                        z3="5.82312848"
                        zFract="0.24809336"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50648155"
                        xFract="0.31931615"
                        y3="7.31651777"
                        yFract="0.81564348"
                        z3="6.00940965"
                        zFract="0.24946177"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.7928671"
                        xFract="0.14135069"
                        y3="5.79764292"
                        yFract="0.64631971"
                        z3="7.83987019"
                        zFract="0.34613409"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08154012"
                        xFract="0.14359742"
                        y3="8.00041246"
                        yFract="0.89188388"
                        z3="8.00731999"
                        zFract="0.34663193"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38821397"
                        xFract="0.393897"
                        y3="5.76759997"
                        yFract="0.64297053"
                        z3="8.08178257"
                        zFract="0.35010143"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67722868"
                        xFract="0.39561128"
                        y3="7.98055261"
                        yFract="0.88966991"
                        z3="8.14822243"
                        zFract="0.3458187"/>
                  <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="6.21078806"
                        xFract="0.56591802"
                        y3="0.62028115"
                        yFract="0.06914878"
                        z3="5.69587157"
                        zFract="0.24960077"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52094659"
                        xFract="0.56866864"
                        y3="2.8513771"
                        yFract="0.31787077"
                        z3="5.82326576"
                        zFract="0.2481007"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82261371"
                        xFract="0.81908849"
                        y3="0.60768344"
                        yFract="0.06774439"
                        z3="5.82183649"
                        zFract="0.24802455"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08518709"
                        xFract="0.81598467"
                        y3="2.8613729"
                        yFract="0.3189851"
                        z3="6.00984492"
                        zFract="0.24948199"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41668885"
                        xFract="0.64683149"
                        y3="1.26234223"
                        yFract="0.14072558"
                        z3="7.84046313"
                        zFract="0.34616543"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68473015"
                        xFract="0.64361076"
                        y3="3.52765515"
                        yFract="0.39326207"
                        z3="8.08288392"
                        zFract="0.3501532"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96973526"
                        xFract="0.89249585"
                        y3="1.28259532"
                        yFract="0.14298339"
                        z3="8.00806715"
                        zFract="0.34666722"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24514026"
                        xFract="0.89019809"
                        y3="3.54410567"
                        yFract="0.39509597"
                        z3="8.14724944"
                        zFract="0.34577244"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        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="8.8089176"
                        xFract="0.56852384"
                        y3="5.0959911"
                        yFract="0.56809975"
                        z3="5.9853874"
                        zFract="0.24827946"/>
                  <atom elementType="Cu"
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                        x3="10.09627186"
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                        y3="7.34289198"
                        yFract="0.81858367"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39843588"
                        xFract="0.81892311"
                        y3="5.09446589"
                        yFract="0.56792972"
                        z3="6.1435792"
                        zFract="0.2482686"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68508652"
                        xFract="0.81853172"
                        y3="7.34122208"
                        yFract="0.81839751"
                        z3="6.30016076"
                        zFract="0.24818638"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.99566856"
                        xFract="0.64516302"
                        y3="5.78168863"
                        yFract="0.64454113"
                        z3="8.16597887"
                        zFract="0.34652388"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.2699983"
                        xFract="0.64513416"
                        y3="8.00046906"
                        yFract="0.89189019"
                        z3="8.33119264"
                        zFract="0.34693094"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55372591"
                        xFract="0.89228417"
                        y3="5.78443065"
                        yFract="0.64484681"
                        z3="8.33032567"
                        zFract="0.34688688"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84842266"
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                        y3="8.01189499"
                        yFract="0.89316395"
                        z3="8.49165483"
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                        x3="3.39191581"
                        xFract="0.21829762"
                        y3="1.97331421"
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                        z3="9.73832842"
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
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                        id="a47"
                        x3="9.96973523"
                        xFract="0.89249585"
                        y3="1.28259531"
                        yFract="0.14298339"
                        z3="8.00806709"
                        zFract="0.34666722"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24514027"
                        xFract="0.89019809"
                        y3="3.54410566"
                        yFract="0.39509597"
                        z3="8.14724946"
                        zFract="0.34577244"/>
                  <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="8.80891761"
                        xFract="0.56852384"
                        y3="5.09599107"
                        yFract="0.56809975"
                        z3="5.98538744"
                        zFract="0.24827946"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09627183"
                        xFract="0.56819243"
                        y3="7.34289201"
                        yFract="0.81858367"
                        z3="6.14398225"
                        zFract="0.24828989"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39843584"
                        xFract="0.81892311"
                        y3="5.09446588"
                        yFract="0.56792972"
                        z3="6.14357926"
                        zFract="0.2482686"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.6850865"
                        xFract="0.81853172"
                        y3="7.34122207"
                        yFract="0.81839751"
                        z3="6.30016071"
                        zFract="0.24818638"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.99566852"
                        xFract="0.64516302"
                        y3="5.78168862"
                        yFract="0.64454113"
                        z3="8.16597888"
                        zFract="0.34652388"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26999827"
                        xFract="0.64513416"
                        y3="8.00046908"
                        yFract="0.89189019"
                        z3="8.33119264"
                        zFract="0.34693094"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55372593"
                        xFract="0.89228417"
                        y3="5.78443062"
                        yFract="0.64484681"
                        z3="8.33032576"
                        zFract="0.34688688"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84842268"
                        xFract="0.89374185"
                        y3="8.011895"
                        yFract="0.89316395"
                        z3="8.4916549"
                        zFract="0.34703751"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="3.39191583"
                        xFract="0.21829762"
                        y3="1.97331425"
                        yFract="0.21998455"
                        z3="9.73832836"
                        zFract="0.44607513"/>
                  <atom elementType="H"
                        id="a66"
                        x3="7.33719522"
                        xFract="0.47367916"
                        y3="4.24207931"
                        yFract="0.47290589"
                        z3="8.95596541"
                        zFract="0.3940138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a41" 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 a57" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" 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 a41" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a66" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" 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 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a38" 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 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 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 a66" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a61" 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 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" 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 a57" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a57" 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="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HBrCu64">
                  <atomArray count="1 1 64" elementType="H 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">712.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 1 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"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.07988"
                           xFract="0.06979077"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
                           zFract="0.24937584"/>
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                           id="a10"
                           x3="2.3586"
                           xFract="0.06994142"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
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                           id="a11"
                           x3="3.64422"
                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
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                           id="a12"
                           x3="4.94454"
                           xFract="0.31911767"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
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                           id="a13"
                           x3="2.18482"
                           xFract="0.14117098"
                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
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                           id="a14"
                           x3="3.51308"
                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
                           zFract="0.34905478"/>
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                           id="a15"
                           x3="4.85103"
                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
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                           id="a16"
                           x3="6.13404"
                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
                           zFract="0.34833368"/>
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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"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           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="3.63276"
                           xFract="0.06935031"
                           y3="5.07479"
                           yFract="0.56573626"
                           z3="5.69568"
                           zFract="0.24959115"/>
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                           id="a26"
                           x3="4.92275"
                           xFract="0.06799873"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.82126"
                           zFract="0.247999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22076"
                           xFract="0.31821369"
                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
                           zFract="0.24809343"/>
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                           id="a28"
                           x3="7.50648"
                           xFract="0.31931588"
                           y3="7.31652"
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.07988"
                           xFract="0.06979077"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
                           zFract="0.24937584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3586"
                           xFract="0.06994142"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94454"
                           xFract="0.31911767"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18482"
                           xFract="0.14117098"
                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51308"
                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
                           zFract="0.34905478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85103"
                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13404"
                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
                           zFract="0.34833368"/>
                     <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="3.63276"
                           xFract="0.06935031"
                           y3="5.07479"
                           yFract="0.56573626"
                           z3="5.69568"
                           zFract="0.24959115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92275"
                           xFract="0.06799873"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.82126"
                           zFract="0.247999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22076"
                           xFract="0.31821369"
                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
                           zFract="0.24809343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50648"
                           xFract="0.31931588"
                           y3="7.31652"
                           yFract="0.81564373"
                           z3="6.00941"
                           zFract="0.24946179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79287"
                           xFract="0.14135113"
                           y3="5.79764"
                           yFract="0.64631938"
                           z3="7.83987"
                           zFract="0.34613408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08154"
                           xFract="0.14359754"
                           y3="8.00041"
                           yFract="0.89188361"
                           z3="8.00732"
                           zFract="0.34663193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38821"
                           xFract="0.39389661"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.08178"
                           zFract="0.35010132"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67723"
                           xFract="0.39561155"
                           y3="7.98055"
                           yFract="0.88966962"
                           z3="8.14822"
                           zFract="0.34581859"/>
                     <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="6.21079"
                           xFract="0.56591827"
                           y3="0.62028"
                           yFract="0.06914865"
                           z3="5.69587"
                           zFract="0.24960069"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56866881"
                           y3="2.85138"
                           yFract="0.31787109"
                           z3="5.82327"
                           zFract="0.24810089"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82261"
                           xFract="0.81908832"
                           y3="0.60768"
                           yFract="0.06774401"
                           z3="5.82184"
                           zFract="0.24802473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08519"
                           xFract="0.81598511"
                           y3="2.86137"
                           yFract="0.31898478"
                           z3="6.00984"
                           zFract="0.24948175"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41669"
                           xFract="0.64683172"
                           y3="1.26234"
                           yFract="0.14072533"
                           z3="7.84046"
                           zFract="0.34616528"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68473"
                           xFract="0.64361048"
                           y3="3.52766"
                           yFract="0.39326261"
                           z3="8.08288"
                           zFract="0.35015301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96974"
                           xFract="0.89249605"
                           y3="1.2826"
                           yFract="0.14298391"
                           z3="8.00807"
                           zFract="0.34666733"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24514"
                           xFract="0.89019782"
                           y3="3.54411"
                           yFract="0.39509645"
                           z3="8.14725"
                           zFract="0.34577246"/>
                     <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="8.80892"
                           xFract="0.56852413"
                           y3="5.09599"
                           yFract="0.56809963"
                           z3="5.98539"
                           zFract="0.24827958"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09627"
                           xFract="0.56819236"
                           y3="7.34289"
                           yFract="0.81858345"
                           z3="6.14398"
                           zFract="0.2482898"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39844"
                           xFract="0.81892328"
                           y3="5.09447"
                           yFract="0.56793018"
                           z3="6.14358"
                           zFract="0.24826862"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68509"
                           xFract="0.81853217"
                           y3="7.34122"
                           yFract="0.81839728"
                           z3="6.30016"
                           zFract="0.24818634"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99567"
                           xFract="0.64516308"
                           y3="5.78169"
                           yFract="0.64454128"
                           z3="8.16598"
                           zFract="0.34652393"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2700"
                           xFract="0.64513427"
                           y3="8.00047"
                           yFract="0.8918903"
                           z3="8.33119"
                           zFract="0.34693081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55373"
                           xFract="0.8922846"
                           y3="5.78443"
                           yFract="0.64484674"
                           z3="8.33033"
                           zFract="0.34688707"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84842"
                           xFract="0.89374187"
                           y3="8.01189"
                           yFract="0.89316339"
                           z3="8.49165"
                           zFract="0.3470373"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.41192"
                           xFract="0.22023155"
                           y3="1.97331"
                           yFract="0.21998408"
                           z3="9.73833"
                           zFract="0.44601749"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.3372"
                           xFract="0.47367958"
                           y3="4.24208"
                           yFract="0.47290596"
                           z3="8.95597"
                           zFract="0.394014"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 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"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 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 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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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="1.07988"
                           xFract="0.06979077"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
                           zFract="0.24937584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3586"
                           xFract="0.06994142"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94454"
                           xFract="0.31911767"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18482"
                           xFract="0.14117098"
                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51308"
                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
                           zFract="0.34905478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85103"
                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13404"
                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
                           zFract="0.34833368"/>
                     <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="3.63276"
                           xFract="0.06935031"
                           y3="5.07479"
                           yFract="0.56573626"
                           z3="5.69568"
                           zFract="0.24959115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92275"
                           xFract="0.06799873"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.82126"
                           zFract="0.247999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22076"
                           xFract="0.31821369"
                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
                           zFract="0.24809343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50648"
                           xFract="0.31931588"
                           y3="7.31652"
                           yFract="0.81564373"
                           z3="6.00941"
                           zFract="0.24946179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79287"
                           xFract="0.14135113"
                           y3="5.79764"
                           yFract="0.64631938"
                           z3="7.83987"
                           zFract="0.34613408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08154"
                           xFract="0.14359754"
                           y3="8.00041"
                           yFract="0.89188361"
                           z3="8.00732"
                           zFract="0.34663193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38821"
                           xFract="0.39389661"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.08178"
                           zFract="0.35010132"/>
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                           id="a32"
                           x3="8.67723"
                           xFract="0.39561155"
                           y3="7.98055"
                           yFract="0.88966962"
                           z3="8.14822"
                           zFract="0.34581859"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21079"
                           xFract="0.56591827"
                           y3="0.62028"
                           yFract="0.06914865"
                           z3="5.69587"
                           zFract="0.24960069"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56866881"
                           y3="2.85138"
                           yFract="0.31787109"
                           z3="5.82327"
                           zFract="0.24810089"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" 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 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07988"
                           xFract="0.06979077"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
                           zFract="0.24937584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3586"
                           xFract="0.06994142"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94454"
                           xFract="0.31911767"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18482"
                           xFract="0.14117098"
                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51308"
                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
                           zFract="0.34905478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85103"
                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13404"
                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
                           zFract="0.34833368"/>
                     <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="3.63276"
                           xFract="0.06935031"
                           y3="5.07479"
                           yFract="0.56573626"
                           z3="5.69568"
                           zFract="0.24959115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92275"
                           xFract="0.06799873"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.82126"
                           zFract="0.247999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22076"
                           xFract="0.31821369"
                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
                           zFract="0.24809343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50648"
                           xFract="0.31931588"
                           y3="7.31652"
                           yFract="0.81564373"
                           z3="6.00941"
                           zFract="0.24946179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79287"
                           xFract="0.14135113"
                           y3="5.79764"
                           yFract="0.64631938"
                           z3="7.83987"
                           zFract="0.34613408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08154"
                           xFract="0.14359754"
                           y3="8.00041"
                           yFract="0.89188361"
                           z3="8.00732"
                           zFract="0.34663193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38821"
                           xFract="0.39389661"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.08178"
                           zFract="0.35010132"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67723"
                           xFract="0.39561155"
                           y3="7.98055"
                           yFract="0.88966962"
                           z3="8.14822"
                           zFract="0.34581859"/>
                     <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="6.21079"
                           xFract="0.56591827"
                           y3="0.62028"
                           yFract="0.06914865"
                           z3="5.69587"
                           zFract="0.24960069"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56866881"
                           y3="2.85138"
                           yFract="0.31787109"
                           z3="5.82327"
                           zFract="0.24810089"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82261"
                           xFract="0.81908832"
                           y3="0.60768"
                           yFract="0.06774401"
                           z3="5.82184"
                           zFract="0.24802473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08519"
                           xFract="0.81598511"
                           y3="2.86137"
                           yFract="0.31898478"
                           z3="6.00984"
                           zFract="0.24948175"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41669"
                           xFract="0.64683172"
                           y3="1.26234"
                           yFract="0.14072533"
                           z3="7.84046"
                           zFract="0.34616528"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68473"
                           xFract="0.64361048"
                           y3="3.52766"
                           yFract="0.39326261"
                           z3="8.08288"
                           zFract="0.35015301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96974"
                           xFract="0.89249605"
                           y3="1.2826"
                           yFract="0.14298391"
                           z3="8.00807"
                           zFract="0.34666733"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24514"
                           xFract="0.89019782"
                           y3="3.54411"
                           yFract="0.39509645"
                           z3="8.14725"
                           zFract="0.34577246"/>
                     <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="8.80892"
                           xFract="0.56852413"
                           y3="5.09599"
                           yFract="0.56809963"
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                  <formula concise="HBrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
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                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
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                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
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                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
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                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
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                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
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                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
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                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H 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="1.07988"
                           xFract="0.06979077"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
                           zFract="0.24937584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3586"
                           xFract="0.06994142"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94454"
                           xFract="0.31911767"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18482"
                           xFract="0.14117098"
                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51308"
                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
                           zFract="0.34905478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85103"
                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13404"
                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
                           zFract="0.34833368"/>
                     <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="3.63276"
                           xFract="0.06935031"
                           y3="5.07479"
                           yFract="0.56573626"
                           z3="5.69568"
                           zFract="0.24959115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92275"
                           xFract="0.06799873"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.82126"
                           zFract="0.247999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22076"
                           xFract="0.31821369"
                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
                           zFract="0.24809343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50648"
                           xFract="0.31931588"
                           y3="7.31652"
                           yFract="0.81564373"
                           z3="6.00941"
                           zFract="0.24946179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79287"
                           xFract="0.14135113"
                           y3="5.79764"
                           yFract="0.64631938"
                           z3="7.83987"
                           zFract="0.34613408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08154"
                           xFract="0.14359754"
                           y3="8.00041"
                           yFract="0.89188361"
                           z3="8.00732"
                           zFract="0.34663193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38821"
                           xFract="0.39389661"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.08178"
                           zFract="0.35010132"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67723"
                           xFract="0.39561155"
                           y3="7.98055"
                           yFract="0.88966962"
                           z3="8.14822"
                           zFract="0.34581859"/>
                     <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="6.21079"
                           xFract="0.56591827"
                           y3="0.62028"
                           yFract="0.06914865"
                           z3="5.69587"
                           zFract="0.24960069"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56866881"
                           y3="2.85138"
                           yFract="0.31787109"
                           z3="5.82327"
                           zFract="0.24810089"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82261"
                           xFract="0.81908832"
                           y3="0.60768"
                           yFract="0.06774401"
                           z3="5.82184"
                           zFract="0.24802473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08519"
                           xFract="0.81598511"
                           y3="2.86137"
                           yFract="0.31898478"
                           z3="6.00984"
                           zFract="0.24948175"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41669"
                           xFract="0.64683172"
                           y3="1.26234"
                           yFract="0.14072533"
                           z3="7.84046"
                           zFract="0.34616528"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68473"
                           xFract="0.64361048"
                           y3="3.52766"
                           yFract="0.39326261"
                           z3="8.08288"
                           zFract="0.35015301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96974"
                           xFract="0.89249605"
                           y3="1.2826"
                           yFract="0.14298391"
                           z3="8.00807"
                           zFract="0.34666733"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24514"
                           xFract="0.89019782"
                           y3="3.54411"
                           yFract="0.39509645"
                           z3="8.14725"
                           zFract="0.34577246"/>
                     <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="8.80892"
                           xFract="0.56852413"
                           y3="5.09599"
                           yFract="0.56809963"
                           z3="5.98539"
                           zFract="0.24827958"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09627"
                           xFract="0.56819236"
                           y3="7.34289"
                           yFract="0.81858345"
                           z3="6.14398"
                           zFract="0.2482898"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39844"
                           xFract="0.81892328"
                           y3="5.09447"
                           yFract="0.56793018"
                           z3="6.14358"
                           zFract="0.24826862"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68509"
                           xFract="0.81853217"
                           y3="7.34122"
                           yFract="0.81839728"
                           z3="6.30016"
                           zFract="0.24818634"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99567"
                           xFract="0.64516308"
                           y3="5.78169"
                           yFract="0.64454128"
                           z3="8.16598"
                           zFract="0.34652393"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2700"
                           xFract="0.64513427"
                           y3="8.00047"
                           yFract="0.8918903"
                           z3="8.33119"
                           zFract="0.34693081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55373"
                           xFract="0.8922846"
                           y3="5.78443"
                           yFract="0.64484674"
                           z3="8.33033"
                           zFract="0.34688707"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84842"
                           xFract="0.89374187"
                           y3="8.01189"
                           yFract="0.89316339"
                           z3="8.49165"
                           zFract="0.3470373"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39192"
                           xFract="0.21829826"
                           y3="1.97331"
                           yFract="0.21998408"
                           z3="9.71833"
                           zFract="0.44513221"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.3372"
                           xFract="0.47367958"
                           y3="4.24208"
                           yFract="0.47290596"
                           z3="8.95597"
                           zFract="0.394014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.07988"
                           xFract="0.06979077"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
                           zFract="0.24937584"/>
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                           id="a10"
                           x3="2.3586"
                           xFract="0.06994142"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94454"
                           xFract="0.31911767"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18482"
                           xFract="0.14117098"
                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51308"
                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
                           zFract="0.34905478"/>
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                           id="a15"
                           x3="4.85103"
                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13404"
                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
                           zFract="0.34833368"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63276"
                           xFract="0.06935031"
                           y3="5.07479"
                           yFract="0.56573626"
                           z3="5.69568"
                           zFract="0.24959115"/>
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                           id="a26"
                           x3="4.92275"
                           xFract="0.06799873"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.82126"
                           zFract="0.247999"/>
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                           id="a27"
                           x3="6.22076"
                           xFract="0.31821369"
                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
                           zFract="0.24809343"/>
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                           id="a28"
                           x3="7.50648"
                           xFract="0.31931588"
                           y3="7.31652"
                           yFract="0.81564373"
                           z3="6.00941"
                           zFract="0.24946179"/>
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                           id="a29"
                           x3="4.79287"
                           xFract="0.14135113"
                           y3="5.79764"
                           yFract="0.64631938"
                           z3="7.83987"
                           zFract="0.34613408"/>
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                           x3="6.08154"
                           xFract="0.14359754"
                           y3="8.00041"
                           yFract="0.89188361"
                           z3="8.00732"
                           zFract="0.34663193"/>
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                           id="a31"
                           x3="7.38821"
                           xFract="0.39389661"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.08178"
                           zFract="0.35010132"/>
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                           x3="8.67723"
                           xFract="0.39561155"
                           y3="7.98055"
                           yFract="0.88966962"
                           z3="8.14822"
                           zFract="0.34581859"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           yFract="0.49343384"
                           z3="3.96452"
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                     <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"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.07988"
                           xFract="0.06979077"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
                           zFract="0.24937584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3586"
                           xFract="0.06994142"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94454"
                           xFract="0.31911767"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18482"
                           xFract="0.14117098"
                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51308"
                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
                           zFract="0.34905478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85103"
                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13404"
                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
                           zFract="0.34833368"/>
                     <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="3.63276"
                           xFract="0.06935031"
                           y3="5.07479"
                           yFract="0.56573626"
                           z3="5.69568"
                           zFract="0.24959115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92275"
                           xFract="0.06799873"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.82126"
                           zFract="0.247999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22076"
                           xFract="0.31821369"
                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
                           zFract="0.24809343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50648"
                           xFract="0.31931588"
                           y3="7.31652"
                           yFract="0.81564373"
                           z3="6.00941"
                           zFract="0.24946179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79287"
                           xFract="0.14135113"
                           y3="5.79764"
                           yFract="0.64631938"
                           z3="7.83987"
                           zFract="0.34613408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08154"
                           xFract="0.14359754"
                           y3="8.00041"
                           yFract="0.89188361"
                           z3="8.00732"
                           zFract="0.34663193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38821"
                           xFract="0.39389661"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.08178"
                           zFract="0.35010132"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67723"
                           xFract="0.39561155"
                           y3="7.98055"
                           yFract="0.88966962"
                           z3="8.14822"
                           zFract="0.34581859"/>
                     <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="6.21079"
                           xFract="0.56591827"
                           y3="0.62028"
                           yFract="0.06914865"
                           z3="5.69587"
                           zFract="0.24960069"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56866881"
                           y3="2.85138"
                           yFract="0.31787109"
                           z3="5.82327"
                           zFract="0.24810089"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82261"
                           xFract="0.81908832"
                           y3="0.60768"
                           yFract="0.06774401"
                           z3="5.82184"
                           zFract="0.24802473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08519"
                           xFract="0.81598511"
                           y3="2.86137"
                           yFract="0.31898478"
                           z3="6.00984"
                           zFract="0.24948175"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41669"
                           xFract="0.64683172"
                           y3="1.26234"
                           yFract="0.14072533"
                           z3="7.84046"
                           zFract="0.34616528"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68473"
                           xFract="0.64361048"
                           y3="3.52766"
                           yFract="0.39326261"
                           z3="8.08288"
                           zFract="0.35015301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96974"
                           xFract="0.89249605"
                           y3="1.2826"
                           yFract="0.14298391"
                           z3="8.00807"
                           zFract="0.34666733"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24514"
                           xFract="0.89019782"
                           y3="3.54411"
                           yFract="0.39509645"
                           z3="8.14725"
                           zFract="0.34577246"/>
                     <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"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="0.62414"
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                           z3="5.52883"
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                           yFract="0.31888221"
                           z3="5.71678"
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                           yFract="0.39862144"
                           z3="7.74479"
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                           yFract="0.14072756"
                           z3="7.74593"
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                           yFract="0.39535954"
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" 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 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07988"
                           xFract="0.06979077"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
                           zFract="0.24937584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3586"
                           xFract="0.06994142"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94454"
                           xFract="0.31911767"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18482"
                           xFract="0.14117098"
                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51308"
                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
                           zFract="0.34905478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85103"
                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13404"
                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
                           zFract="0.34833368"/>
                     <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="3.63276"
                           xFract="0.06935031"
                           y3="5.07479"
                           yFract="0.56573626"
                           z3="5.69568"
                           zFract="0.24959115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92275"
                           xFract="0.06799873"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.82126"
                           zFract="0.247999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22076"
                           xFract="0.31821369"
                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
                           zFract="0.24809343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50648"
                           xFract="0.31931588"
                           y3="7.31652"
                           yFract="0.81564373"
                           z3="6.00941"
                           zFract="0.24946179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79287"
                           xFract="0.14135113"
                           y3="5.79764"
                           yFract="0.64631938"
                           z3="7.83987"
                           zFract="0.34613408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08154"
                           xFract="0.14359754"
                           y3="8.00041"
                           yFract="0.89188361"
                           z3="8.00732"
                           zFract="0.34663193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38821"
                           xFract="0.39389661"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.08178"
                           zFract="0.35010132"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67723"
                           xFract="0.39561155"
                           y3="7.98055"
                           yFract="0.88966962"
                           z3="8.14822"
                           zFract="0.34581859"/>
                     <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="6.21079"
                           xFract="0.56591827"
                           y3="0.62028"
                           yFract="0.06914865"
                           z3="5.69587"
                           zFract="0.24960069"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56866881"
                           y3="2.85138"
                           yFract="0.31787109"
                           z3="5.82327"
                           zFract="0.24810089"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82261"
                           xFract="0.81908832"
                           y3="0.60768"
                           yFract="0.06774401"
                           z3="5.82184"
                           zFract="0.24802473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08519"
                           xFract="0.81598511"
                           y3="2.86137"
                           yFract="0.31898478"
                           z3="6.00984"
                           zFract="0.24948175"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41669"
                           xFract="0.64683172"
                           y3="1.26234"
                           yFract="0.14072533"
                           z3="7.84046"
                           zFract="0.34616528"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68473"
                           xFract="0.64361048"
                           y3="3.52766"
                           yFract="0.39326261"
                           z3="8.08288"
                           zFract="0.35015301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96974"
                           xFract="0.89249605"
                           y3="1.2826"
                           yFract="0.14298391"
                           z3="8.00807"
                           zFract="0.34666733"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24514"
                           xFract="0.89019782"
                           y3="3.54411"
                           yFract="0.39509645"
                           z3="8.14725"
                           zFract="0.34577246"/>
                     <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="8.80892"
                           xFract="0.56852413"
                           y3="5.09599"
                           yFract="0.56809963"
                           z3="5.98539"
                           zFract="0.24827958"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09627"
                           xFract="0.56819236"
                           y3="7.34289"
                           yFract="0.81858345"
                           z3="6.14398"
                           zFract="0.2482898"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39844"
                           xFract="0.81892328"
                           y3="5.09447"
                           yFract="0.56793018"
                           z3="6.14358"
                           zFract="0.24826862"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68509"
                           xFract="0.81853217"
                           y3="7.34122"
                           yFract="0.81839728"
                           z3="6.30016"
                           zFract="0.24818634"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99567"
                           xFract="0.64516308"
                           y3="5.78169"
                           yFract="0.64454128"
                           z3="8.16598"
                           zFract="0.34652393"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2700"
                           xFract="0.64513427"
                           y3="8.00047"
                           yFract="0.8918903"
                           z3="8.33119"
                           zFract="0.34693081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55373"
                           xFract="0.8922846"
                           y3="5.78443"
                           yFract="0.64484674"
                           z3="8.33033"
                           zFract="0.34688707"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84842"
                           xFract="0.89374187"
                           y3="8.01189"
                           yFract="0.89316339"
                           z3="8.49165"
                           zFract="0.3470373"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39192"
                           xFract="0.21829826"
                           y3="1.97331"
                           yFract="0.21998408"
                           z3="9.73833"
                           zFract="0.4460752"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.3372"
                           xFract="0.47367958"
                           y3="4.24208"
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                           z3="8.97597"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
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                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
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                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
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                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
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                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
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                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
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                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.56573626"
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                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
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                           y3="7.31652"
                           yFract="0.81564373"
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                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H 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="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="66">-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="66">0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="66">-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="66">-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="6">f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="6">1028.595044 814.856809 813.240810 129.441342 56.644123 27.888083</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1188">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.000411 -0.000230 0.001235 -0.034830 -0.011549 0.999326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.001061 0.000205 -0.001212 0.541834 0.839998 0.028594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.000224 -0.000721 0.000770 -0.839762 0.542466 -0.023001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.084247 0.086355 -0.992694 -0.001464 -0.000657 0.001222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.371047 -0.927311 -0.049178 0.000317 -0.000518 0.000005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.924784 -0.364194 -0.110167 0.000835 0.000570 -0.000292</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="198">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 1.079878 0.622987 5.377195 2.358598 2.846184 5.528361 3.644220 0.624137 5.528826 4.944535 2.860447 5.716779 2.184818 1.260984 7.584559 3.513080 3.575732 7.744787 4.851026 1.262365 7.745932 6.134040 3.546473 7.888855 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 3.632761 5.074794 5.695683 4.922752 7.344652 5.821264 6.220757 5.098282 5.823128 7.506482 7.316518 6.009410 4.792867 5.797643 7.839870 6.081540 8.000412 8.007320 7.388214 5.767600 8.081783 8.677229 7.980553 8.148222 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 6.210788 0.620281 5.695872 7.520947 2.851377 5.823266 8.822614 0.607683 5.821837 10.085187 2.861373 6.009845 7.416689 1.262342 7.840463 8.684730 3.527655 8.082884 9.969735 1.282595 8.008067 11.245140 3.544106 8.147249 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 8.808918 5.095991 5.985387 10.096272 7.342892 6.143982 11.398436 5.094466 6.143579 12.685087 7.341222 6.300161 9.995669 5.781689 8.165979 11.269998 8.000469 8.331193 12.553726 5.784431 8.330326 13.848423 8.011895 8.491655 3.391916 1.973314 9.738328 7.337195 4.242079 8.955965</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.34122589</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.35653009</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.34632729</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5544</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3363912E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <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="1.07988"
                        xFract="0.06979077"
                        y3="0.62299"
                        yFract="0.06945076"
                        z3="5.37719"
                        zFract="0.24937584"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3586"
                        xFract="0.06994142"
                        y3="2.84618"
                        yFract="0.3172914"
                        z3="5.52836"
                        zFract="0.24910071"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64422"
                        xFract="0.31760763"
                        y3="0.62414"
                        yFract="0.06957896"
                        z3="5.52883"
                        zFract="0.24912425"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94454"
                        xFract="0.31911767"
                        y3="2.86045"
                        yFract="0.31888221"
                        z3="5.71678"
                        zFract="0.25049904"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18482"
                        xFract="0.14117098"
                        y3="1.26098"
                        yFract="0.14057372"
                        z3="7.58456"
                        zFract="0.3491986"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51308"
                        xFract="0.14102597"
                        y3="3.57573"
                        yFract="0.39862144"
                        z3="7.74479"
                        zFract="0.34905478"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.85103"
                        xFract="0.39882229"
                        y3="1.26236"
                        yFract="0.14072756"
                        z3="7.74593"
                        zFract="0.34911144"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13404"
                        xFract="0.39600468"
                        y3="3.54647"
                        yFract="0.39535954"
                        z3="7.88886"
                        zFract="0.34833368"/>
                  <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="3.63276"
                        xFract="0.06935031"
                        y3="5.07479"
                        yFract="0.56573626"
                        z3="5.69568"
                        zFract="0.24959115"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92275"
                        xFract="0.06799873"
                        y3="7.34465"
                        yFract="0.81877965"
                        z3="5.82126"
                        zFract="0.247999"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22076"
                        xFract="0.31821369"
                        y3="5.09828"
                        yFract="0.56835492"
                        z3="5.82313"
                        zFract="0.24809343"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50648"
                        xFract="0.31931588"
                        y3="7.31652"
                        yFract="0.81564373"
                        z3="6.00941"
                        zFract="0.24946179"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79287"
                        xFract="0.14135113"
                        y3="5.79764"
                        yFract="0.64631938"
                        z3="7.83987"
                        zFract="0.34613408"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08154"
                        xFract="0.14359754"
                        y3="8.00041"
                        yFract="0.89188361"
                        z3="8.00732"
                        zFract="0.34663193"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38821"
                        xFract="0.39389661"
                        y3="5.7676"
                        yFract="0.64297053"
                        z3="8.08178"
                        zFract="0.35010132"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67723"
                        xFract="0.39561155"
                        y3="7.98055"
                        yFract="0.88966962"
                        z3="8.14822"
                        zFract="0.34581859"/>
                  <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="6.21079"
                        xFract="0.56591827"
                        y3="0.62028"
                        yFract="0.06914865"
                        z3="5.69587"
                        zFract="0.24960069"/>
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               <formula concise="HBrCu64">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
