<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-11T15:12:08.000</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="1.05338035"
                        xFract="0.06788665"
                        y3="0.61115052"
                        yFract="0.0681309"
                        z3="5.37822892"
                        zFract="0.24952106"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3488271"
                        xFract="0.06789777"
                        y3="2.86596997"
                        yFract="0.31949758"
                        z3="5.53742381"
                        zFract="0.24952321"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65308224"
                        xFract="0.31922611"
                        y3="0.61042133"
                        yFract="0.06804961"
                        z3="5.53680979"
                        zFract="0.24949783"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93621867"
                        xFract="0.31844711"
                        y3="2.85804028"
                        yFract="0.31861358"
                        z3="5.66434847"
                        zFract="0.24805495"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22597339"
                        xFract="0.14345532"
                        y3="1.29148062"
                        yFract="0.14397392"
                        z3="7.50766688"
                        zFract="0.34540343"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50159353"
                        xFract="0.14206071"
                        y3="3.53710162"
                        yFract="0.39431516"
                        z3="7.72517336"
                        zFract="0.34822752"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80876649"
                        xFract="0.39376006"
                        y3="1.27995099"
                        yFract="0.1426886"
                        z3="7.72417893"
                        zFract="0.34817846"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10793498"
                        xFract="0.39397542"
                        y3="3.53757103"
                        yFract="0.39436749"
                        z3="7.88560325"
                        zFract="0.34827031"/>
                  <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="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.62984215"
                        xFract="0.06785087"
                        y3="5.09671258"
                        yFract="0.56818018"
                        z3="5.69441861"
                        zFract="0.24950348"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.22590835"
                        xFract="0.56788665"
                        y3="0.61115052"
                        yFract="0.0681309"
                        z3="5.69478292"
                        zFract="0.24952106"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.92518294"
                        xFract="0.06791739"
                        y3="7.35034993"
                        yFract="0.81941508"
                        z3="5.85349219"
                        zFract="0.24950219"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.5213551"
                        xFract="0.56789777"
                        y3="2.86596997"
                        yFract="0.31949758"
                        z3="5.85397781"
                        zFract="0.24952321"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.22884817"
                        xFract="0.31917198"
                        y3="5.09510251"
                        yFract="0.56800069"
                        z3="5.85365952"
                        zFract="0.24951485"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.82561024"
                        xFract="0.81922611"
                        y3="0.61042133"
                        yFract="0.06804961"
                        z3="5.85336379"
                        zFract="0.24949783"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.51252228"
                        xFract="0.31844504"
                        y3="7.34271993"
                        yFract="0.81856449"
                        z3="5.98040327"
                        zFract="0.24803294"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.10874667"
                        xFract="0.81844711"
                        y3="2.85804028"
                        yFract="0.31861358"
                        z3="5.98090247"
                        zFract="0.24805495"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.80128989"
                        xFract="0.1433701"
                        y3="5.77593933"
                        yFract="0.6439002"
                        z3="7.8244965"
                        zFract="0.34542117"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.39850139"
                        xFract="0.64345532"
                        y3="1.29148062"
                        yFract="0.14397392"
                        z3="7.82422088"
                        zFract="0.34540343"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.07571207"
                        xFract="0.1417743"
                        y3="8.02309801"
                        yFract="0.89441286"
                        z3="8.03976609"
                        zFract="0.34814068"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.67412153"
                        xFract="0.64206071"
                        y3="3.53710162"
                        yFract="0.39431516"
                        z3="8.04172736"
                        zFract="0.34822752"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38455312"
                        xFract="0.39382672"
                        y3="5.76249303"
                        yFract="0.64240121"
                        z3="8.03941756"
                        zFract="0.34812303"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.98129449"
                        xFract="0.89376006"
                        y3="1.27995099"
                        yFract="0.1426886"
                        z3="8.04073293"
                        zFract="0.34817846"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.68261811"
                        xFract="0.39369461"
                        y3="8.02444938"
                        yFract="0.89456351"
                        z3="8.19992433"
                        zFract="0.34816756"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28046298"
                        xFract="0.89397542"
                        y3="3.53757103"
                        yFract="0.39436749"
                        z3="8.20215725"
                        zFract="0.34827031"/>
                  <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="8.80237015"
                        xFract="0.56785087"
                        y3="5.09671258"
                        yFract="0.56818018"
                        z3="6.01097261"
                        zFract="0.24950348"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09771094"
                        xFract="0.56791739"
                        y3="7.35034993"
                        yFract="0.81941508"
                        z3="6.17004619"
                        zFract="0.24950219"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40137617"
                        xFract="0.81917198"
                        y3="5.09510251"
                        yFract="0.56800069"
                        z3="6.17021352"
                        zFract="0.24951485"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68505028"
                        xFract="0.81844504"
                        y3="7.34271993"
                        yFract="0.81856449"
                        z3="6.29695727"
                        zFract="0.24803294"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97381789"
                        xFract="0.6433701"
                        y3="5.77593933"
                        yFract="0.6439002"
                        z3="8.1410505"
                        zFract="0.34542117"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.24824007"
                        xFract="0.6417743"
                        y3="8.02309801"
                        yFract="0.89441286"
                        z3="8.35632009"
                        zFract="0.34814068"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55708112"
                        xFract="0.89382672"
                        y3="5.76249303"
                        yFract="0.64240121"
                        z3="8.35597156"
                        zFract="0.34812303"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85514611"
                        xFract="0.89369461"
                        y3="8.02444938"
                        yFract="0.89456351"
                        z3="8.51647833"
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                  <atom elementType="I"
                        id="a65"
                        x3="4.6638715"
                        xFract="0.30033082"
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                        y3="7.18957596"
                        yFract="0.80149204"
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                  <bond atomRefs2="a2 a4" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        y3="0.61042131"
                        yFract="0.06804961"
                        z3="5.53680983"
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                        y3="2.85804026"
                        yFract="0.31861358"
                        z3="5.66434847"
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                        yFract="0.14397392"
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                        z3="7.72417899"
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                        y3="3.537571"
                        yFract="0.39436749"
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                        z3="1.74864426"
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                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38455318"
                        xFract="0.39382672"
                        y3="5.76249306"
                        yFract="0.64240121"
                        z3="8.03941759"
                        zFract="0.34812303"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.98129451"
                        xFract="0.89376006"
                        y3="1.27995096"
                        yFract="0.1426886"
                        z3="8.04073299"
                        zFract="0.34817846"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.68261815"
                        xFract="0.39369461"
                        y3="8.02444938"
                        yFract="0.89456351"
                        z3="8.19992431"
                        zFract="0.34816756"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28046299"
                        xFract="0.89397542"
                        y3="3.537571"
                        yFract="0.39436749"
                        z3="8.20215714"
                        zFract="0.34827031"/>
                  <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="8.80237018"
                        xFract="0.56785087"
                        y3="5.09671255"
                        yFract="0.56818018"
                        z3="6.01097269"
                        zFract="0.24950348"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09771091"
                        xFract="0.56791739"
                        y3="7.35034989"
                        yFract="0.81941508"
                        z3="6.17004608"
                        zFract="0.24950218"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40137616"
                        xFract="0.81917198"
                        y3="5.09510251"
                        yFract="0.56800069"
                        z3="6.17021352"
                        zFract="0.24951485"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68505035"
                        xFract="0.81844504"
                        y3="7.34271997"
                        yFract="0.81856449"
                        z3="6.29695721"
                        zFract="0.24803294"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97381788"
                        xFract="0.6433701"
                        y3="5.77593931"
                        yFract="0.6439002"
                        z3="8.14105041"
                        zFract="0.34542117"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.24824005"
                        xFract="0.6417743"
                        y3="8.02309799"
                        yFract="0.89441286"
                        z3="8.35632017"
                        zFract="0.34814068"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55708118"
                        xFract="0.89382672"
                        y3="5.76249306"
                        yFract="0.64240121"
                        z3="8.35597159"
                        zFract="0.34812303"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85514615"
                        xFract="0.89369461"
                        y3="8.02444938"
                        yFract="0.89456351"
                        z3="8.51647831"
                        zFract="0.34816756"/>
                  <atom elementType="I"
                        id="a65"
                        x3="4.66387151"
                        xFract="0.30033082"
                        y3="2.71019487"
                        yFract="0.30213181"
                        z3="10.04502386"
                        zFract="0.45563478"/>
                  <atom elementType="I"
                        id="a66"
                        x3="7.24067382"
                        xFract="0.30067119"
                        y3="7.18957592"
                        yFract="0.80149204"
                        z3="10.35685717"
                        zFract="0.45542114"/>
                  <atom elementType="I"
                        id="a67"
                        x3="12.41320182"
                        xFract="0.80067119"
                        y3="7.18957592"
                        yFract="0.80149204"
                        z3="10.67341117"
                        zFract="0.45542114"/>
               </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 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a20" 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 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" 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 a33" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a57" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a66" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 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 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
               </bondArray>
               <formula concise="Cu64I3">
                  <atomArray count="64 3" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4447.657409999996</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">725.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05338"
                           xFract="0.06788665"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.37823"
                           zFract="0.24952111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34883"
                           xFract="0.06789805"
                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.53742"
                           zFract="0.24952302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65308"
                           xFract="0.31922597"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.53681"
                           zFract="0.24949785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93622"
                           xFract="0.31844725"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.66435"
                           zFract="0.24805502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22597"
                           xFract="0.14345503"
                           y3="1.29148"
                           yFract="0.14397385"
                           z3="7.50767"
                           zFract="0.34540359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50159"
                           xFract="0.14206046"
                           y3="3.5371"
                           yFract="0.39431498"
                           z3="7.72517"
                           zFract="0.34822737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80877"
                           xFract="0.39376045"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="7.72418"
                           zFract="0.3481785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10793"
                           xFract="0.393975"
                           y3="3.53757"
                           yFract="0.39436737"
                           z3="7.8856"
                           zFract="0.34827017"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62984"
                           xFract="0.0678508"
                           y3="5.09671"
                           yFract="0.56817989"
                           z3="5.69442"
                           zFract="0.24950356"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22591"
                           xFract="0.56788684"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.69478"
                           zFract="0.24952092"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92518"
                           xFract="0.0679171"
                           y3="7.35035"
                           yFract="0.81941509"
                           z3="5.85349"
                           zFract="0.2495021"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52136"
                           xFract="0.56789824"
                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.85398"
                           zFract="0.2495233"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22885"
                           xFract="0.3191723"
                           y3="5.0951"
                           yFract="0.56800041"
                           z3="5.85366"
                           zFract="0.24951487"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82561"
                           xFract="0.81922616"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.85336"
                           zFract="0.24949765"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51252"
                           xFract="0.31844482"
                           y3="7.34272"
                           yFract="0.8185645"
                           z3="5.9804"
                           zFract="0.24803279"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10875"
                           xFract="0.81844745"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.9809"
                           zFract="0.24805482"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80129"
                           xFract="0.14337007"
                           y3="5.77594"
                           yFract="0.64390027"
                           z3="7.8245"
                           zFract="0.34542133"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3985"
                           xFract="0.64345522"
                           y3="1.29148"
                           yFract="0.14397385"
                           z3="7.82422"
                           zFract="0.34540339"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07571"
                           xFract="0.14177399"
                           y3="8.0231"
                           yFract="0.89441308"
                           z3="8.03977"
                           zFract="0.34814087"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.67412"
                           xFract="0.64206065"
                           y3="3.5371"
                           yFract="0.39431498"
                           z3="8.04173"
                           zFract="0.34822765"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38455"
                           xFract="0.39382659"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.03942"
                           zFract="0.34812316"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98129"
                           xFract="0.89375968"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04073"
                           zFract="0.34817834"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68262"
                           xFract="0.39369476"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.19992"
                           zFract="0.34816735"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28046"
                           xFract="0.89397519"
                           y3="3.53757"
                           yFract="0.39436737"
                           z3="8.20216"
                           zFract="0.34827045"/>
                     <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="8.80237"
                           xFract="0.567851"
                           y3="5.09671"
                           yFract="0.56817989"
                           z3="6.01097"
                           zFract="0.24950336"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09771"
                           xFract="0.5679173"
                           y3="7.35035"
                           yFract="0.81941509"
                           z3="6.17005"
                           zFract="0.24950237"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40138"
                           xFract="0.81917249"
                           y3="5.0951"
                           yFract="0.56800041"
                           z3="6.17021"
                           zFract="0.24951468"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68505"
                           xFract="0.81844501"
                           y3="7.34272"
                           yFract="0.8185645"
                           z3="6.29696"
                           zFract="0.24803307"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97382"
                           xFract="0.64337027"
                           y3="5.77594"
                           yFract="0.64390027"
                           z3="8.14105"
                           zFract="0.34542114"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24824"
                           xFract="0.64177418"
                           y3="8.0231"
                           yFract="0.89441308"
                           z3="8.35632"
                           zFract="0.34814067"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05392"
                           xFract="0.0679655"
                           y3="0.61067"
                           yFract="0.06807733"
                           z3="5.37762"
                           zFract="0.2494916"/>
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                           xFract="0.06797655"
                           y3="2.86574"
                           yFract="0.31947194"
                           z3="5.53689"
                           zFract="0.24949645"/>
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                           x3="3.65305"
                           xFract="0.31922251"
                           y3="0.61043"
                           yFract="0.06805058"
                           z3="5.53684"
                           zFract="0.24949933"/>
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                           x3="4.9362"
                           xFract="0.31844532"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.66456"
                           zFract="0.24806498"/>
                     <atom elementType="Cu"
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                           x3="2.22468"
                           xFract="0.1432909"
                           y3="1.29219"
                           yFract="0.144053"
                           z3="7.5083"
                           zFract="0.34543583"/>
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                           x3="3.50101"
                           xFract="0.14201383"
                           y3="3.53693"
                           yFract="0.39429603"
                           z3="7.72538"
                           zFract="0.34823923"/>
                     <atom elementType="Cu"
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                           x3="4.80878"
                           xFract="0.39376697"
                           y3="1.27985"
                           yFract="0.14267734"
                           z3="7.7240"
                           zFract="0.34817015"/>
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                           x3="6.10842"
                           xFract="0.39403458"
                           y3="3.53735"
                           yFract="0.39434285"
                           z3="7.88587"
                           zFract="0.34828186"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05552"
                           xFract="0.06820013"
                           y3="0.60923"
                           yFract="0.0679168"
                           z3="5.37581"
                           zFract="0.24940404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35156"
                           xFract="0.06821414"
                           y3="2.86503"
                           yFract="0.31939279"
                           z3="5.53527"
                           zFract="0.24941534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65294"
                           xFract="0.31920966"
                           y3="0.61047"
                           yFract="0.06805504"
                           z3="5.53693"
                           zFract="0.24950383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93613"
                           xFract="0.31843967"
                           y3="2.85802"
                           yFract="0.31861132"
                           z3="5.66518"
                           zFract="0.24809445"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2208"
                           xFract="0.14279867"
                           y3="1.2943"
                           yFract="0.14428822"
                           z3="7.5102"
                           zFract="0.34553308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49926"
                           xFract="0.1418741"
                           y3="3.5364"
                           yFract="0.39423694"
                           z3="7.72599"
                           zFract="0.34827393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80883"
                           xFract="0.39378791"
                           y3="1.27956"
                           yFract="0.14264501"
                           z3="7.72345"
                           zFract="0.34814456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10987"
                           xFract="0.3942125"
                           y3="3.53667"
                           yFract="0.39426704"
                           z3="7.88667"
                           zFract="0.34831653"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62948"
                           xFract="0.06783655"
                           y3="5.09634"
                           yFract="0.56813865"
                           z3="5.69379"
                           zFract="0.24947551"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2258"
                           xFract="0.56787898"
                           y3="0.6111"
                           yFract="0.06812527"
                           z3="5.69467"
                           zFract="0.24951613"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9250"
                           xFract="0.06788804"
                           y3="7.35056"
                           yFract="0.8194385"
                           z3="5.85299"
                           zFract="0.24947869"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51858"
                           xFract="0.56768227"
                           y3="2.86502"
                           yFract="0.31939168"
                           z3="5.85148"
                           zFract="0.24941503"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22904"
                           xFract="0.31919622"
                           y3="5.0950"
                           yFract="0.56798926"
                           z3="5.85319"
                           zFract="0.24949233"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82354"
                           xFract="0.81912824"
                           y3="0.60858"
                           yFract="0.06784434"
                           z3="5.8509"
                           zFract="0.24939071"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51243"
                           xFract="0.31843167"
                           y3="7.3428"
                           yFract="0.81857342"
                           z3="5.98127"
                           zFract="0.24807394"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10846"
                           xFract="0.81842608"
                           y3="2.85792"
                           yFract="0.31860017"
                           z3="5.98496"
                           zFract="0.24824729"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80141"
                           xFract="0.1433739"
                           y3="5.77608"
                           yFract="0.64391588"
                           z3="7.82384"
                           zFract="0.34538963"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40329"
                           xFract="0.64376053"
                           y3="1.29432"
                           yFract="0.14429045"
                           z3="7.82726"
                           zFract="0.34552816"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07543"
                           xFract="0.14162587"
                           y3="8.02528"
                           yFract="0.89465611"
                           z3="8.04095"
                           zFract="0.34819367"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68135"
                           xFract="0.64297222"
                           y3="3.53327"
                           yFract="0.39388801"
                           z3="8.0387"
                           zFract="0.34807032"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38633"
                           xFract="0.39407473"
                           y3="5.76112"
                           yFract="0.64224814"
                           z3="8.04066"
                           zFract="0.34817878"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9815"
                           xFract="0.89333407"
                           y3="1.28798"
                           yFract="0.14358367"
                           z3="8.03775"
                           zFract="0.34802381"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68282"
                           xFract="0.39371687"
                           y3="8.0244"
                           yFract="0.89455801"
                           z3="8.19913"
                           zFract="0.34812961"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27344"
                           xFract="0.89351762"
                           y3="3.53359"
                           yFract="0.39392369"
                           z3="8.19816"
                           zFract="0.34810876"/>
                     <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="8.80172"
                           xFract="0.56764101"
                           y3="5.09936"
                           yFract="0.56847531"
                           z3="6.00864"
                           zFract="0.24939095"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0975"
                           xFract="0.56790199"
                           y3="7.35026"
                           yFract="0.81940505"
                           z3="6.17008"
                           zFract="0.24950454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40207"
                           xFract="0.81907815"
                           y3="5.0980"
                           yFract="0.5683237"
                           z3="6.16811"
                           zFract="0.24940883"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68492"
                           xFract="0.818428"
                           y3="7.3428"
                           yFract="0.81857342"
                           z3="6.29782"
                           zFract="0.24807386"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97374"
                           xFract="0.6436835"
                           y3="5.77016"
                           yFract="0.64325592"
                           z3="8.14354"
                           zFract="0.34554843"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24824"
                           xFract="0.64176696"
                           y3="8.02323"
                           yFract="0.89442757"
                           z3="8.35554"
                           zFract="0.34810368"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55529"
                           xFract="0.89372983"
                           y3="5.76112"
                           yFract="0.64224814"
                           z3="8.35699"
                           zFract="0.34817851"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85539"
                           xFract="0.89360653"
                           y3="8.02646"
                           yFract="0.89478765"
                           z3="8.51767"
                           zFract="0.34821968"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66381"
                           xFract="0.3003307"
                           y3="2.71009"
                           yFract="0.30212012"
                           z3="10.04532"
                           zFract="0.45564909"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.24047"
                           xFract="0.30066293"
                           y3="7.18937"
                           yFract="0.80146908"
                           z3="10.35744"
                           zFract="0.45544955"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41313"
                           xFract="0.80067513"
                           y3="7.18938"
                           yFract="0.80147019"
                           z3="10.67399"
                           zFract="0.45544896"/>
                  </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 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a20" 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 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <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="1.05873"
                           xFract="0.0686709"
                           y3="0.60634"
                           yFract="0.06759462"
                           z3="5.37218"
                           zFract="0.24922845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35566"
                           xFract="0.06868877"
                           y3="2.86362"
                           yFract="0.31923561"
                           z3="5.53205"
                           zFract="0.24925405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65274"
                           xFract="0.31918699"
                           y3="0.61053"
                           yFract="0.06806172"
                           z3="5.53712"
                           zFract="0.24951326"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93599"
                           xFract="0.3184278"
                           y3="2.85799"
                           yFract="0.31860797"
                           z3="5.66644"
                           zFract="0.24815431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21304"
                           xFract="0.14181366"
                           y3="1.29853"
                           yFract="0.14475978"
                           z3="7.51399"
                           zFract="0.34572711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49575"
                           xFract="0.14159312"
                           y3="3.53535"
                           yFract="0.39411989"
                           z3="7.7272"
                           zFract="0.34834286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80892"
                           xFract="0.39382882"
                           y3="1.27898"
                           yFract="0.14258035"
                           z3="7.72235"
                           zFract="0.34809341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11278"
                           xFract="0.39456821"
                           y3="3.53533"
                           yFract="0.39411766"
                           z3="7.88826"
                           zFract="0.34838534"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62894"
                           xFract="0.0678149"
                           y3="5.09579"
                           yFract="0.56807733"
                           z3="5.69286"
                           zFract="0.24943414"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22564"
                           xFract="0.56786851"
                           y3="0.61101"
                           yFract="0.06811523"
                           z3="5.6945"
                           zFract="0.24950873"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92473"
                           xFract="0.06784473"
                           y3="7.35087"
                           yFract="0.81947306"
                           z3="5.85223"
                           zFract="0.24944312"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51442"
                           xFract="0.56735955"
                           y3="2.86359"
                           yFract="0.31923226"
                           z3="5.84774"
                           zFract="0.24925309"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22932"
                           xFract="0.31923217"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="5.85249"
                           zFract="0.24945878"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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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"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06215"
                           xFract="0.06917142"
                           y3="0.60328"
                           yFract="0.0672535"
                           z3="5.36832"
                           zFract="0.2490417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36002"
                           xFract="0.06919352"
                           y3="2.86212"
                           yFract="0.31906839"
                           z3="5.52862"
                           zFract="0.24908225"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65252"
                           xFract="0.31916184"
                           y3="0.6106"
                           yFract="0.06806953"
                           z3="5.53731"
                           zFract="0.24952274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93585"
                           xFract="0.31841593"
                           y3="2.85796"
                           yFract="0.31860463"
                           z3="5.66777"
                           zFract="0.24821747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20479"
                           xFract="0.14076629"
                           y3="1.30303"
                           yFract="0.14526144"
                           z3="7.51803"
                           zFract="0.34593388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49202"
                           xFract="0.1412942"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="7.7285"
                           zFract="0.34841677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80902"
                           xFract="0.39387292"
                           y3="1.27836"
                           yFract="0.14251124"
                           z3="7.72118"
                           zFract="0.34803899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11587"
                           xFract="0.39494631"
                           y3="3.5339"
                           yFract="0.39395824"
                           z3="7.88996"
                           zFract="0.34845896"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62837"
                           xFract="0.06779256"
                           y3="5.0952"
                           yFract="0.56801156"
                           z3="5.69186"
                           zFract="0.24938962"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22548"
                           xFract="0.56785804"
                           y3="0.61092"
                           yFract="0.0681052"
                           z3="5.69432"
                           zFract="0.24950085"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92444"
                           xFract="0.06779837"
                           y3="7.3512"
                           yFract="0.81950985"
                           z3="5.85143"
                           zFract="0.24940568"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5100"
                           xFract="0.5670167"
                           y3="2.86207"
                           yFract="0.31906281"
                           z3="5.84376"
                           zFract="0.24908072"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22962"
                           xFract="0.31927061"
                           y3="5.09467"
                           yFract="0.56795247"
                           z3="5.85175"
                           zFract="0.24942331"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81713"
                           xFract="0.81882459"
                           y3="0.60289"
                           yFract="0.06721002"
                           z3="5.84326"
                           zFract="0.24905849"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51213"
                           xFract="0.31838879"
                           y3="7.34305"
                           yFract="0.81860129"
                           z3="5.98394"
                           zFract="0.24820028"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10758"
                           xFract="0.81836212"
                           y3="2.85754"
                           yFract="0.31855781"
                           z3="5.99752"
                           zFract="0.24884266"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80178"
                           xFract="0.14338579"
                           y3="5.77651"
                           yFract="0.64396382"
                           z3="7.82181"
                           zFract="0.34529214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41811"
                           xFract="0.64470498"
                           y3="1.30311"
                           yFract="0.14527036"
                           z3="7.83666"
                           zFract="0.34591393"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07456"
                           xFract="0.14116804"
                           y3="8.03201"
                           yFract="0.89540637"
                           z3="8.04463"
                           zFract="0.34835845"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70371"
                           xFract="0.64579224"
                           y3="3.52141"
                           yFract="0.39256586"
                           z3="8.02935"
                           zFract="0.34758476"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39185"
                           xFract="0.39484488"
                           y3="5.75686"
                           yFract="0.64177324"
                           z3="8.04452"
                           zFract="0.34835196"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98215"
                           xFract="0.8920175"
                           y3="1.31282"
                           yFract="0.14635283"
                           z3="8.02852"
                           zFract="0.34754526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68346"
                           xFract="0.39378706"
                           y3="8.02425"
                           yFract="0.89454128"
                           z3="8.19666"
                           zFract="0.34801155"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25172"
                           xFract="0.8921011"
                           y3="3.52129"
                           yFract="0.39255248"
                           z3="8.1858"
                           zFract="0.3476092"/>
                     <atom elementType="Cu"
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                           x3="10.35953"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.3186325"
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                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
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                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06253"
                           xFract="0.06929256"
                           y3="0.60176"
                           yFract="0.06708405"
                           z3="5.36746"
                           zFract="0.24900259"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36107"
                           xFract="0.06932001"
                           y3="2.86167"
                           yFract="0.31901822"
                           z3="5.52762"
                           zFract="0.24903282"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65115"
                           xFract="0.31900831"
                           y3="0.61098"
                           yFract="0.06811189"
                           z3="5.54118"
                           zFract="0.24970853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93534"
                           xFract="0.3183272"
                           y3="2.85867"
                           yFract="0.31868378"
                           z3="5.67013"
                           zFract="0.24832903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19958"
                           xFract="0.14014383"
                           y3="1.30517"
                           yFract="0.14550001"
                           z3="7.51952"
                           zFract="0.3460156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48631"
                           xFract="0.14081388"
                           y3="3.53295"
                           yFract="0.39385234"
                           z3="7.72928"
                           zFract="0.34847218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80895"
                           xFract="0.39383672"
                           y3="1.27889"
                           yFract="0.14257032"
                           z3="7.72069"
                           zFract="0.3480152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12145"
                           xFract="0.39556344"
                           y3="3.5325"
                           yFract="0.39380217"
                           z3="7.89144"
                           zFract="0.34851498"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6277"
                           xFract="0.06774223"
                           y3="5.09494"
                           yFract="0.56798257"
                           z3="5.69348"
                           zFract="0.24946837"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22557"
                           xFract="0.56785564"
                           y3="0.61112"
                           yFract="0.0681275"
                           z3="5.69812"
                           zFract="0.24967943"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92398"
                           xFract="0.06776556"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.85316"
                           zFract="0.24948893"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50807"
                           xFract="0.56686235"
                           y3="2.86149"
                           yFract="0.31899815"
                           z3="5.84244"
                           zFract="0.24902502"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22943"
                           xFract="0.31924946"
                           y3="5.09472"
                           yFract="0.56795805"
                           z3="5.85347"
                           zFract="0.24950487"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81575"
                           xFract="0.8187545"
                           y3="0.60175"
                           yFract="0.06708293"
                           z3="5.84211"
                           zFract="0.24901015"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51065"
                           xFract="0.31829126"
                           y3="7.34223"
                           yFract="0.81850987"
                           z3="5.98609"
                           zFract="0.24830729"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10779"
                           xFract="0.8183652"
                           y3="2.85785"
                           yFract="0.31859237"
                           z3="5.98595"
                           zFract="0.24829602"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8020"
                           xFract="0.14339872"
                           y3="5.77666"
                           yFract="0.64398054"
                           z3="7.81937"
                           zFract="0.34517621"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42395"
                           xFract="0.64509181"
                           y3="1.30631"
                           yFract="0.1456271"
                           z3="7.83859"
                           zFract="0.34598273"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07313"
                           xFract="0.14072994"
                           y3="8.03741"
                           yFract="0.89600836"
                           z3="8.04615"
                           zFract="0.34842523"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.7025"
                           xFract="0.64562419"
                           y3="3.52233"
                           yFract="0.39266842"
                           z3="8.02303"
                           zFract="0.34728873"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39582"
                           xFract="0.3954763"
                           y3="5.7524"
                           yFract="0.64127604"
                           z3="8.04641"
                           zFract="0.34843707"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98238"
                           xFract="0.89215469"
                           y3="1.31075"
                           yFract="0.14612207"
                           z3="8.02247"
                           zFract="0.3472628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68284"
                           xFract="0.39376378"
                           y3="8.02359"
                           yFract="0.89446771"
                           z3="8.19594"
                           zFract="0.3479805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25405"
                           xFract="0.89224136"
                           y3="3.52282"
                           yFract="0.39272305"
                           z3="8.1792"
                           zFract="0.34728874"/>
                     <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="8.79856"
                           xFract="0.56681966"
                           y3="5.10865"
                           yFract="0.56951096"
                           z3="6.00062"
                           zFract="0.24900642"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09615"
                           xFract="0.56786035"
                           y3="7.34866"
                           yFract="0.81922669"
                           z3="6.17391"
                           zFract="0.24969169"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4047"
                           xFract="0.81874541"
                           y3="5.10857"
                           yFract="0.56950204"
                           z3="6.16062"
                           zFract="0.24903044"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68483"
                           xFract="0.81845151"
                           y3="7.34222"
                           yFract="0.81850876"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.10">
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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"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06302"
                           xFract="0.06944932"
                           y3="0.59979"
                           yFract="0.06686443"
                           z3="5.36635"
                           zFract="0.24895213"/>
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                           xFract="0.06948576"
                           y3="2.86107"
                           yFract="0.31895133"
                           z3="5.52633"
                           zFract="0.24896904"/>
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                           id="a11"
                           x3="3.64938"
                           xFract="0.31881056"
                           y3="0.61146"
                           yFract="0.0681654"
                           z3="5.5462"
                           zFract="0.24994952"/>
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                           x3="4.93468"
                           xFract="0.31821176"
                           y3="2.8596"
                           yFract="0.31878746"
                           z3="5.6732"
                           zFract="0.24847413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19282"
                           xFract="0.139336"
                           y3="1.30795"
                           yFract="0.14580992"
                           z3="7.52146"
                           zFract="0.34612193"/>
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                           x3="3.47891"
                           xFract="0.14019185"
                           y3="3.53127"
                           yFract="0.39366505"
                           z3="7.73029"
                           zFract="0.34854396"/>
                     <atom elementType="Cu"
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                           x3="4.80885"
                           xFract="0.39378873"
                           y3="1.27958"
                           yFract="0.14264724"
                           z3="7.72006"
                           zFract="0.34798463"/>
                     <atom elementType="Cu"
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                           x3="6.12869"
                           xFract="0.39636436"
                           y3="3.53068"
                           yFract="0.39359928"
                           z3="7.89335"
                           zFract="0.34858719"/>
                     <atom elementType="Cu"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
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                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06281"
                           xFract="0.06938238"
                           y3="0.60063"
                           yFract="0.06695807"
                           z3="5.36682"
                           zFract="0.2489735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36186"
                           xFract="0.06941581"
                           y3="2.86132"
                           yFract="0.3189792"
                           z3="5.52688"
                           zFract="0.24899623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.31889416"
                           y3="0.61126"
                           yFract="0.0681431"
                           z3="5.54407"
                           zFract="0.24984726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93496"
                           xFract="0.31826049"
                           y3="2.85921"
                           yFract="0.31874398"
                           z3="5.67189"
                           zFract="0.24841221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19569"
                           xFract="0.13967895"
                           y3="1.30677"
                           yFract="0.14567838"
                           z3="7.52064"
                           zFract="0.34607696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48205"
                           xFract="0.14045595"
                           y3="3.53198"
                           yFract="0.3937442"
                           z3="7.72986"
                           zFract="0.34851344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80889"
                           xFract="0.3938087"
                           y3="1.27929"
                           yFract="0.14261491"
                           z3="7.72033"
                           zFract="0.34799773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12561"
                           xFract="0.39602388"
                           y3="3.53145"
                           yFract="0.39368512"
                           z3="7.89254"
                           zFract="0.3485566"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62719"
                           xFract="0.06770404"
                           y3="5.09474"
                           yFract="0.56796028"
                           z3="5.6947"
                           zFract="0.24952769"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22564"
                           xFract="0.56785463"
                           y3="0.61126"
                           yFract="0.0681431"
                           z3="5.70096"
                           zFract="0.2498129"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92364"
                           xFract="0.06774158"
                           y3="7.35083"
                           yFract="0.8194686"
                           z3="5.85444"
                           zFract="0.24955053"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50663"
                           xFract="0.56674703"
                           y3="2.86106"
                           yFract="0.31895022"
                           z3="5.84145"
                           zFract="0.24898322"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22929"
                           xFract="0.31923371"
                           y3="5.09476"
                           yFract="0.56796251"
                           z3="5.85475"
                           zFract="0.24956556"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81472"
                           xFract="0.8187027"
                           y3="0.60089"
                           yFract="0.06698706"
                           z3="5.84125"
                           zFract="0.24897401"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50954"
                           xFract="0.31821784"
                           y3="7.34162"
                           yFract="0.81844187"
                           z3="5.9877"
                           zFract="0.24838742"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10794"
                           xFract="0.81836748"
                           y3="2.85807"
                           yFract="0.31861689"
                           z3="5.97731"
                           zFract="0.24788784"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80217"
                           xFract="0.14340905"
                           y3="5.77677"
                           yFract="0.6439928"
                           z3="7.81754"
                           zFract="0.34508925"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4283"
                           xFract="0.64538013"
                           y3="1.30869"
                           yFract="0.14589242"
                           z3="7.84002"
                           zFract="0.34603363"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07205"
                           xFract="0.14040176"
                           y3="8.04144"
                           yFract="0.89645762"
                           z3="8.04729"
                           zFract="0.34847536"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70159"
                           xFract="0.64549846"
                           y3="3.52301"
                           yFract="0.39274423"
                           z3="8.01832"
                           zFract="0.34706815"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39878"
                           xFract="0.39594735"
                           y3="5.74907"
                           yFract="0.64090481"
                           z3="8.04783"
                           zFract="0.34850104"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98255"
                           xFract="0.89225719"
                           y3="1.3092"
                           yFract="0.14594927"
                           z3="8.01796"
                           zFract="0.34705225"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68237"
                           xFract="0.39374611"
                           y3="8.02309"
                           yFract="0.89441197"
                           z3="8.1954"
                           zFract="0.34795723"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2558"
                           xFract="0.89234722"
                           y3="3.52396"
                           yFract="0.39285014"
                           z3="8.17427"
                           zFract="0.34704933"/>
                     <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="8.7977"
                           xFract="0.566691"
                           y3="5.10947"
                           yFract="0.56960237"
                           z3="6.00002"
                           zFract="0.24897924"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09564"
                           xFract="0.56786547"
                           y3="7.34768"
                           yFract="0.81911744"
                           z3="6.17668"
                           zFract="0.24982541"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40507"
                           xFract="0.81871398"
                           y3="5.10978"
                           yFract="0.56963693"
                           z3="6.1599"
                           zFract="0.2489934"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68506"
                           xFract="0.81850817"
                           y3="7.3416"
                           yFract="0.81843964"
                           z3="6.30445"
                           zFract="0.24838806"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97308"
                           xFract="0.64515792"
                           y3="5.74246"
                           yFract="0.64016793"
                           z3="8.1539"
                           zFract="0.34608506"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24994"
                           xFract="0.64194962"
                           y3="8.0229"
                           yFract="0.89439079"
                           z3="8.35219"
                           zFract="0.34794137"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54306"
                           xFract="0.89318456"
                           y3="5.74965"
                           yFract="0.64096947"
                           z3="8.36206"
                           zFract="0.348472"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85935"
                           xFract="0.89310638"
                           y3="8.04236"
                           yFract="0.89656018"
                           z3="8.52471"
                           zFract="0.34851364"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66356"
                           xFract="0.30036095"
                           y3="2.70911"
                           yFract="0.30201087"
                           z3="10.04378"
                           zFract="0.45557884"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23922"
                           xFract="0.30059874"
                           y3="7.18835"
                           yFract="0.80135537"
                           z3="10.35803"
                           zFract="0.45548268"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41234"
                           xFract="0.80065818"
                           y3="7.18831"
                           yFract="0.80135091"
                           z3="10.67461"
                           zFract="0.45548226"/>
                  </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 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.12">
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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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                           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="1.06262"
                           xFract="0.06935013"
                           y3="0.60088"
                           yFract="0.06698594"
                           z3="5.36605"
                           zFract="0.24893732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36142"
                           xFract="0.06939049"
                           y3="2.86101"
                           yFract="0.31894464"
                           z3="5.52602"
                           zFract="0.24895747"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65001"
                           xFract="0.31889145"
                           y3="0.6111"
                           yFract="0.06812527"
                           z3="5.54478"
                           zFract="0.24988135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93457"
                           xFract="0.31819447"
                           y3="2.85972"
                           yFract="0.31880083"
                           z3="5.6727"
                           zFract="0.24845067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19566"
                           xFract="0.13967439"
                           y3="1.3068"
                           yFract="0.14568172"
                           z3="7.52097"
                           zFract="0.34609255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48277"
                           xFract="0.14055831"
                           y3="3.53139"
                           yFract="0.39367843"
                           z3="7.73069"
                           zFract="0.34855148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80878"
                           xFract="0.3937692"
                           y3="1.27981"
                           yFract="0.14267288"
                           z3="7.72147"
                           zFract="0.34805093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12533"
                           xFract="0.39603568"
                           y3="3.53075"
                           yFract="0.39360708"
                           z3="7.89337"
                           zFract="0.34859771"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62697"
                           xFract="0.06768777"
                           y3="5.09465"
                           yFract="0.56795024"
                           z3="5.69501"
                           zFract="0.2495431"/>
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                           id="a34"
                           x3="6.22532"
                           xFract="0.5678398"
                           y3="0.61097"
                           yFract="0.06811078"
                           z3="5.70189"
                           zFract="0.24985816"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92329"
                           xFract="0.0677072"
                           y3="7.35084"
                           yFract="0.81946971"
                           z3="5.85462"
                           zFract="0.24956001"/>
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                           yFract="0.31892012"
                           z3="5.84053"
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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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                     <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="1.06234"
                           xFract="0.06930196"
                           y3="0.60126"
                           yFract="0.06702831"
                           z3="5.36484"
                           zFract="0.24888044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36074"
                           xFract="0.06935141"
                           y3="2.86053"
                           yFract="0.31889113"
                           z3="5.52467"
                           zFract="0.24889658"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64982"
                           xFract="0.31888752"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.5459"
                           zFract="0.24993514"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93395"
                           xFract="0.31809011"
                           y3="2.86052"
                           yFract="0.31889002"
                           z3="5.67396"
                           zFract="0.24851053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19561"
                           xFract="0.13966733"
                           y3="1.30684"
                           yFract="0.14568618"
                           z3="7.52149"
                           zFract="0.34611715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4839"
                           xFract="0.14071919"
                           y3="3.53046"
                           yFract="0.39357475"
                           z3="7.73198"
                           zFract="0.3486106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80861"
                           xFract="0.39370778"
                           y3="1.28062"
                           yFract="0.14276318"
                           z3="7.72326"
                           zFract="0.34813447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1249"
                           xFract="0.39605464"
                           y3="3.52966"
                           yFract="0.39348557"
                           z3="7.89468"
                           zFract="0.34866253"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62662"
                           xFract="0.06766227"
                           y3="5.0945"
                           yFract="0.56793352"
                           z3="5.69549"
                           zFract="0.24956699"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22482"
                           xFract="0.56781701"
                           y3="0.61051"
                           yFract="0.06805949"
                           z3="5.70335"
                           zFract="0.2499292"/>
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                           id="a35"
                           x3="4.92274"
                           xFract="0.06765292"
                           y3="7.35086"
                           yFract="0.81947194"
                           z3="5.8549"
                           zFract="0.24957477"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50668"
                           xFract="0.56678907"
                           y3="2.86039"
                           yFract="0.31887553"
                           z3="5.83911"
                           zFract="0.24887386"/>
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                           id="a37"
                           x3="6.2286"
                           xFract="0.31918478"
                           y3="5.09444"
                           yFract="0.56792683"
                           z3="5.85526"
                           zFract="0.24959213"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81433"
                           xFract="0.81864667"
                           y3="0.60122"
                           yFract="0.06702385"
                           z3="5.83878"
                           zFract="0.24885813"/>
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                           id="a39"
                           x3="7.5075"
                           xFract="0.31807062"
                           y3="7.34072"
                           yFract="0.81834154"
                           z3="5.98966"
                           zFract="0.24848722"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10815"
                           xFract="0.81838612"
                           y3="2.8581"
                           yFract="0.31862024"
                           z3="5.96915"
                           zFract="0.24750245"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80219"
                           xFract="0.14344041"
                           y3="5.77624"
                           yFract="0.64393372"
                           z3="7.81824"
                           zFract="0.34512308"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42818"
                           xFract="0.6453702"
                           y3="1.30866"
                           yFract="0.14588907"
                           z3="7.84122"
                           zFract="0.3460906"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07376"
                           xFract="0.14059093"
                           y3="8.04101"
                           yFract="0.89640968"
                           z3="8.05017"
                           zFract="0.34860694"/>
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                           id="a44"
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                           xFract="0.64582109"
                           y3="3.5219"
                           yFract="0.39262049"
                           z3="8.00917"
                           zFract="0.34663079"/>
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                           y3="5.75062"
                           yFract="0.64107761"
                           z3="8.0510"
                           zFract="0.34864592"/>
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                           xFract="0.89220942"
                           y3="1.31154"
                           yFract="0.14621013"
                           z3="8.00922"
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                           xFract="0.39365225"
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                           yFract="0.8942414"
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                           zFract="0.34809761"/>
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                           xFract="0.89222359"
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                           yFract="0.39270633"
                           z3="8.16444"
                           zFract="0.34659384"/>
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                           xFract="0.66843401"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
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                           xFract="0.91843372"
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                           z3="4.28107"
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06238"
                           xFract="0.06930861"
                           y3="0.60121"
                           yFract="0.06702273"
                           z3="5.3650"
                           zFract="0.24888796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36083"
                           xFract="0.06935678"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.52485"
                           zFract="0.24890471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64984"
                           xFract="0.31888723"
                           y3="0.61088"
                           yFract="0.06810074"
                           z3="5.54575"
                           zFract="0.24992795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93403"
                           xFract="0.31810339"
                           y3="2.86042"
                           yFract="0.31887887"
                           z3="5.67379"
                           zFract="0.24850246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19561"
                           xFract="0.13966789"
                           y3="1.30683"
                           yFract="0.14568507"
                           z3="7.52142"
                           zFract="0.34611386"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48375"
                           xFract="0.14069803"
                           y3="3.53058"
                           yFract="0.39358813"
                           z3="7.73181"
                           zFract="0.34860281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80863"
                           xFract="0.39371582"
                           y3="1.28051"
                           yFract="0.14275092"
                           z3="7.72302"
                           zFract="0.34812328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12496"
                           xFract="0.39605267"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.8945"
                           zFract="0.34865364"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62666"
                           xFract="0.06766502"
                           y3="5.09452"
                           yFract="0.56793575"
                           z3="5.69542"
                           zFract="0.24956354"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22488"
                           xFract="0.56781948"
                           y3="0.61057"
                           yFract="0.06806618"
                           z3="5.70315"
                           zFract="0.2499195"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92281"
                           xFract="0.06765969"
                           y3="7.35086"
                           yFract="0.81947194"
                           z3="5.85486"
                           zFract="0.24957268"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50668"
                           xFract="0.56678629"
                           y3="2.86044"
                           yFract="0.3188811"
                           z3="5.8393"
                           zFract="0.24888274"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22865"
                           xFract="0.31918795"
                           y3="5.09447"
                           yFract="0.56793018"
                           z3="5.85522"
                           zFract="0.24959005"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81437"
                           xFract="0.81865165"
                           y3="0.6012"
                           yFract="0.06702162"
                           z3="5.83898"
                           zFract="0.24886747"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50767"
                           xFract="0.31808317"
                           y3="7.34079"
                           yFract="0.81834934"
                           z3="5.9895"
                           zFract="0.24847907"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10813"
                           xFract="0.81838418"
                           y3="2.8581"
                           yFract="0.31862024"
                           z3="5.96982"
                           zFract="0.2475341"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80219"
                           xFract="0.14343819"
                           y3="5.77628"
                           yFract="0.64393818"
                           z3="7.81818"
                           zFract="0.34512018"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42819"
                           xFract="0.64537117"
                           y3="1.30866"
                           yFract="0.14588907"
                           z3="7.84112"
                           zFract="0.34608586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07362"
                           xFract="0.14057573"
                           y3="8.04104"
                           yFract="0.89641303"
                           z3="8.04993"
                           zFract="0.34859598"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70407"
                           xFract="0.64579483"
                           y3="3.52199"
                           yFract="0.39263052"
                           z3="8.00992"
                           zFract="0.34666664"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39942"
                           xFract="0.39593036"
                           y3="5.75049"
                           yFract="0.64106312"
                           z3="8.05074"
                           zFract="0.34863403"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98333"
                           xFract="0.8922132"
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                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
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                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.06285"
                           xFract="0.06937847"
                           y3="0.60077"
                           yFract="0.06697368"
                           z3="5.36454"
                           zFract="0.24886565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36112"
                           xFract="0.0694248"
                           y3="2.85987"
                           yFract="0.31881756"
                           z3="5.52383"
                           zFract="0.24885698"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65031"
                           xFract="0.3189832"
                           y3="0.60997"
                           yFract="0.0679993"
                           z3="5.54629"
                           zFract="0.24995357"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93336"
                           xFract="0.31805584"
                           y3="2.86011"
                           yFract="0.31884431"
                           z3="5.67401"
                           zFract="0.24851528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19789"
                           xFract="0.13992882"
                           y3="1.3061"
                           yFract="0.14560369"
                           z3="7.52024"
                           zFract="0.34605287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48417"
                           xFract="0.14068254"
                           y3="3.53159"
                           yFract="0.39370073"
                           z3="7.73111"
                           zFract="0.34856691"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80842"
                           xFract="0.39383269"
                           y3="1.27804"
                           yFract="0.14247556"
                           z3="7.72467"
                           zFract="0.34820581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12499"
                           xFract="0.39600948"
                           y3="3.53063"
                           yFract="0.39359371"
                           z3="7.89418"
                           zFract="0.34863708"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62519"
                           xFract="0.06755347"
                           y3="5.09397"
                           yFract="0.56787444"
                           z3="5.69632"
                           zFract="0.24961113"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22333"
                           xFract="0.56770908"
                           y3="0.60986"
                           yFract="0.06798703"
                           z3="5.70375"
                           zFract="0.24995345"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92232"
                           xFract="0.06758844"
                           y3="7.35129"
                           yFract="0.81951988"
                           z3="5.8558"
                           zFract="0.24961769"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50553"
                           xFract="0.56671678"
                           y3="2.85969"
                           yFract="0.31879749"
                           z3="5.83822"
                           zFract="0.24883639"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2289"
                           xFract="0.31925154"
                           y3="5.09376"
                           yFract="0.56785103"
                           z3="5.85611"
                           zFract="0.24963248"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81295"
                           xFract="0.81853771"
                           y3="0.60078"
                           yFract="0.0669748"
                           z3="5.83826"
                           zFract="0.24883833"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50715"
                           xFract="0.31804845"
                           y3="7.34051"
                           yFract="0.81831813"
                           z3="5.9900"
                           zFract="0.24850461"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10833"
                           xFract="0.81840907"
                           y3="2.8580"
                           yFract="0.31860909"
                           z3="5.96659"
                           zFract="0.24738139"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80238"
                           xFract="0.14346267"
                           y3="5.77617"
                           yFract="0.64392592"
                           z3="7.81956"
                           zFract="0.34518489"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42636"
                           xFract="0.64527368"
                           y3="1.30723"
                           yFract="0.14572966"
                           z3="7.83987"
                           zFract="0.34603459"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07297"
                           xFract="0.14056232"
                           y3="8.04015"
                           yFract="0.89631381"
                           z3="8.04968"
                           zFract="0.34858755"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70484"
                           xFract="0.6458365"
                           y3="3.52258"
                           yFract="0.39269629"
                           z3="8.00397"
                           zFract="0.34638289"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39857"
                           xFract="0.39590428"
                           y3="5.74948"
                           yFract="0.64095052"
                           z3="8.04992"
                           zFract="0.3485995"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98447"
                           xFract="0.89229341"
                           y3="1.31189"
                           yFract="0.14624915"
                           z3="8.00401"
                           zFract="0.34638448"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68196"
                           xFract="0.39375035"
                           y3="8.0223"
                           yFract="0.8943239"
                           z3="8.20003"
                           zFract="0.34817803"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25415"
                           xFract="0.89224881"
                           y3="3.52286"
                           yFract="0.39272751"
                           z3="8.15895"
                           zFract="0.3463336"/>
                     <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="8.79793"
                           xFract="0.56669324"
                           y3="5.10983"
                           yFract="0.56964251"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Cu64I3">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60019"
                           yFract="0.06690902"
                           z3="5.36425"
                           zFract="0.24885156"/>
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                           xFract="0.06949754"
                           y3="2.8595"
                           yFract="0.31877631"
                           z3="5.52341"
                           zFract="0.24883624"/>
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                           xFract="0.31899058"
                           y3="0.60975"
                           yFract="0.06797477"
                           z3="5.54573"
                           zFract="0.24992768"/>
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                           x3="4.93326"
                           xFract="0.31808172"
                           y3="2.85947"
                           yFract="0.31877296"
                           z3="5.6739"
                           zFract="0.24851145"/>
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                           x3="2.19833"
                           xFract="0.13998801"
                           y3="1.3058"
                           yFract="0.14557024"
                           z3="7.51959"
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                           xFract="0.14071987"
                           y3="3.53144"
                           yFract="0.393684"
                           z3="7.73088"
                           zFract="0.34855545"/>
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                           x3="4.80841"
                           xFract="0.39382172"
                           y3="1.27822"
                           yFract="0.14249563"
                           z3="7.72536"
                           zFract="0.34823807"/>
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                           xFract="0.39599868"
                           y3="3.53025"
                           yFract="0.39355134"
                           z3="7.89402"
                           zFract="0.34863112"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
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                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I3">
                     <atomArray count="64 3" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</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="67">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="67">-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="67">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="67">-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="67">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-88.78898137</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-88.78478722</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-88.78758332</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1340</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8449447E-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="1.06333"
                        xFract="0.06945708"
                        y3="0.60019"
                        yFract="0.06690902"
                        z3="5.36425"
                        zFract="0.24885156"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36166"
                        xFract="0.06949754"
                        y3="2.8595"
                        yFract="0.31877631"
                        z3="5.52341"
                        zFract="0.24883624"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65026"
                        xFract="0.31899058"
                        y3="0.60975"
                        yFract="0.06797477"
                        z3="5.54573"
                        zFract="0.24992768"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93326"
                        xFract="0.31808172"
                        y3="2.85947"
                        yFract="0.31877296"
                        z3="5.6739"
                        zFract="0.24851145"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19833"
                        xFract="0.13998801"
                        y3="1.3058"
                        yFract="0.14557024"
                        z3="7.51959"
                        zFract="0.34602145"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48447"
                        xFract="0.14071987"
                        y3="3.53144"
                        yFract="0.393684"
                        z3="7.73088"
                        zFract="0.34855545"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80841"
                        xFract="0.39382172"
                        y3="1.27822"
                        yFract="0.14249563"
                        z3="7.72536"
                        zFract="0.34823807"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12466"
                        xFract="0.39599868"
                        y3="3.53025"
                        yFract="0.39355134"
                        z3="7.89402"
                        zFract="0.34863112"/>
                  <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="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.36922"
                        xFract="0.9184344"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.65751"
                        xFract="0.91843449"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.94531"
                        xFract="0.74343314"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.93563"
                        xFract="0.49343372"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.2336"
                        xFract="0.74343323"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.53158"
                        xFract="0.99343372"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.22391"
                        xFract="0.49343285"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.81986"
                        xFract="0.99343285"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.62554"
                        xFract="0.06759175"
                        y3="5.09389"
                        yFract="0.56786552"
                        z3="5.69603"
                        zFract="0.24959658"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.22293"
                        xFract="0.56767541"
                        y3="0.60977"
                        yFract="0.067977"
                        z3="5.70306"
                        zFract="0.24992222"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.92225"
                        xFract="0.06760889"
                        y3="7.3508"
                        yFract="0.81946525"
                        z3="5.8557"
                        zFract="0.249614"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.50498"
                        xFract="0.56668749"
                        y3="2.85926"
                        yFract="0.31874955"
                        z3="5.83805"
                        zFract="0.24883068"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.22843"
                        xFract="0.31920111"
                        y3="5.09385"
                        yFract="0.56786106"
                        z3="5.85589"
                        zFract="0.24962331"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.81233"
                        xFract="0.81849999"
                        y3="0.60038"
                        yFract="0.0669302"
                        z3="5.83803"
                        zFract="0.24882994"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.50747"
                        xFract="0.31806939"
                        y3="7.34069"
                        yFract="0.81833819"
                        z3="5.98996"
                        zFract="0.2485015"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.10812"
                        xFract="0.81838933"
                        y3="2.85799"
                        yFract="0.31860797"
                        z3="5.96619"
                        zFract="0.24736316"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.8025"
                        xFract="0.14347038"
                        y3="5.77624"
                        yFract="0.64393372"
                        z3="7.82006"
                        zFract="0.345208"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.42625"
                        xFract="0.64526471"
                        y3="1.3072"
                        yFract="0.14572631"
                        z3="7.83935"
                        zFract="0.34601044"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.07322"
                        xFract="0.14060481"
                        y3="8.03982"
                        yFract="0.89627702"
                        z3="8.0497"
                        zFract="0.34858832"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.70462"
                        xFract="0.64579746"
                        y3="3.5229"
                        yFract="0.39273197"
                        z3="8.00294"
                        zFract="0.34633443"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39857"
                        xFract="0.39588596"
                        y3="5.74981"
                        yFract="0.64098731"
                        z3="8.04981"
                        zFract="0.34859377"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.98452"
                        xFract="0.89231712"
                        y3="1.31155"
                        yFract="0.14621125"
                        z3="8.00316"
                        zFract="0.34634483"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.6814"
                        xFract="0.39372287"
                        y3="8.02182"
                        yFract="0.89427039"
                        z3="8.20106"
                        zFract="0.34822901"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.25475"
                        xFract="0.89228071"
                        y3="3.52333"
                        yFract="0.3927799"
                        z3="8.15823"
                        zFract="0.34629714"/>
                  <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"
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
