<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <dummy/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-04T17:41:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.710827103413566</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">88.68</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">40.89</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-2.61695165"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.16717635"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-5.20805865"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-3.91008365"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-6.50119065"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-3.78221558"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.33556833"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-6.37332258"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-5.07534758"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-7.66645458"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-1.05728341"
                        xFract="0.06788665"
                        y3="0.61115052"
                        yFract="0.0681309"
                        z3="-5.33517202"
                        zFract="0.24952106"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-3.66261278"
                        xFract="0.06789777"
                        y3="2.86596997"
                        yFract="0.31949758"
                        z3="-5.41479226"
                        zFract="0.24952321"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-2.35650128"
                        xFract="0.31922611"
                        y3="0.61042133"
                        yFract="0.06804961"
                        z3="-5.41421611"
                        zFract="0.24949783"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-4.9494241"
                        xFract="0.31844711"
                        y3="2.85804028"
                        yFract="0.31861358"
                        z3="-5.46268437"
                        zFract="0.24805495"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-2.23423399"
                        xFract="0.14345532"
                        y3="1.29148062"
                        yFract="0.14397392"
                        z3="-7.41668"
                        zFract="0.34540343"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-4.82166409"
                        xFract="0.14206071"
                        y3="3.53710162"
                        yFract="0.39431516"
                        z3="-7.55538144"
                        zFract="0.34822752"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-3.51562066"
                        xFract="0.39376006"
                        y3="1.27995099"
                        yFract="0.1426886"
                        z3="-7.55436396"
                        zFract="0.34817846"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-6.12524235"
                        xFract="0.39397542"
                        y3="3.53757103"
                        yFract="0.39436749"
                        z3="-7.63605015"
                        zFract="0.34827031"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-7.79916565"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-5.20321565"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-10.39027265"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-9.09229765"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-7.79432265"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-6.49634765"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-11.68340465"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-9.08745465"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-8.96442958"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-6.36847958"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-11.55553658"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-10.25756158"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-8.95958658"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-7.66161158"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-12.84866858"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-10.25271858"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-6.23982309"
                        xFract="0.06785087"
                        y3="5.09671258"
                        yFract="0.56818018"
                        z3="-5.49308043"
                        zFract="0.24950348"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-3.64354741"
                        xFract="0.56788665"
                        y3="0.61115052"
                        yFract="0.0681309"
                        z3="-5.49344902"
                        zFract="0.24952106"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-8.8440732"
                        xFract="0.06791739"
                        y3="7.35034993"
                        yFract="0.81941508"
                        z3="-5.57260354"
                        zFract="0.24950219"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-6.24887678"
                        xFract="0.56789777"
                        y3="2.86596997"
                        yFract="0.31949758"
                        z3="-5.57306926"
                        zFract="0.24952321"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-7.53792826"
                        xFract="0.31917198"
                        y3="5.09510251"
                        yFract="0.56800069"
                        z3="-5.57282147"
                        zFract="0.24951485"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-4.94276528"
                        xFract="0.81922611"
                        y3="0.61042133"
                        yFract="0.06804961"
                        z3="-5.57249311"
                        zFract="0.24949783"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-10.13111861"
                        xFract="0.31844504"
                        y3="7.34271993"
                        yFract="0.81856449"
                        z3="-5.62047836"
                        zFract="0.24803294"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-7.5356881"
                        xFract="0.81844711"
                        y3="2.85804028"
                        yFract="0.31861358"
                        z3="-5.62096137"
                        zFract="0.24805495"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-7.41524312"
                        xFract="0.1433701"
                        y3="5.77593933"
                        yFract="0.6439002"
                        z3="-7.57528294"
                        zFract="0.34542117"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-4.82049799"
                        xFract="0.64345532"
                        y3="1.29148062"
                        yFract="0.14397392"
                        z3="-7.574957"
                        zFract="0.34540343"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-10.00340923"
                        xFract="0.1417743"
                        y3="8.02309801"
                        yFract="0.89441286"
                        z3="-7.7117569"
                        zFract="0.34814068"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-7.40792809"
                        xFract="0.64206071"
                        y3="3.53710162"
                        yFract="0.39431516"
                        z3="-7.71365844"
                        zFract="0.34822752"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-8.69520082"
                        xFract="0.39382672"
                        y3="5.76249303"
                        yFract="0.64240121"
                        z3="-7.71139547"
                        zFract="0.34812303"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-6.10188466"
                        xFract="0.89376006"
                        y3="1.27995099"
                        yFract="0.1426886"
                        z3="-7.71264096"
                        zFract="0.34817846"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-11.30803548"
                        xFract="0.39369461"
                        y3="8.02444938"
                        yFract="0.89456351"
                        z3="-7.79212107"
                        zFract="0.34816756"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-8.71150635"
                        xFract="0.89397542"
                        y3="3.53757103"
                        yFract="0.39436749"
                        z3="-7.79432715"
                        zFract="0.34827031"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="-10.38542965"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="-12.97653665"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-11.67856165"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="-14.26966865"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.64200735"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="-11.55069358"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="-14.14180058"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-12.84382558"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="-15.43493258"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.81039933"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="-8.82608709"
                        xFract="0.56785087"
                        y3="5.09671258"
                        yFract="0.56818018"
                        z3="-5.65135743"
                        zFract="0.24950348"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="-11.4303372"
                        xFract="0.56791739"
                        y3="7.35034993"
                        yFract="0.81941508"
                        z3="-5.73088054"
                        zFract="0.24950219"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="-10.12419226"
                        xFract="0.81917198"
                        y3="5.09510251"
                        yFract="0.56800069"
                        z3="-5.73109847"
                        zFract="0.24951485"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-12.71738261"
                        xFract="0.81844504"
                        y3="7.34271993"
                        yFract="0.81856449"
                        z3="-5.77875536"
                        zFract="0.24803294"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-10.00150712"
                        xFract="0.6433701"
                        y3="5.77593933"
                        yFract="0.6439002"
                        z3="-7.73355994"
                        zFract="0.34542117"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-12.58967323"
                        xFract="0.6417743"
                        y3="8.02309801"
                        yFract="0.89441286"
                        z3="-7.8700339"
                        zFract="0.34814068"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-11.28146482"
                        xFract="0.89382672"
                        y3="5.76249303"
                        yFract="0.64240121"
                        z3="-7.86967247"
                        zFract="0.34812303"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="-13.89429948"
                        xFract="0.89369461"
                        y3="8.02444938"
                        yFract="0.89456351"
                        z3="-7.95039807"
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                  <atom elementType="I"
                        id="a65"
                        x3="-4.68489297"
                        xFract="0.30033082"
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                  <atom elementType="I"
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                        x3="-9.86223669"
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                        y3="7.18957596"
                        yFract="0.80149204"
                        z3="-10.00796304"
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                  <atom elementType="I"
                        id="a68"
                        x3="-12.44850069"
                        xFract="0.80067119"
                        y3="7.18957596"
                        yFract="0.80149204"
                        z3="-10.16624004"
                        zFract="0.45542114"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a6 a29" order="S"/>
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                  <bond atomRefs2="a7 a18" order="S"/>
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                  <bond atomRefs2="a7 a22" order="S"/>
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                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a12 a33" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
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                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a66" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
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                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
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                  <bond atomRefs2="a23 a49" order="S"/>
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                  <bond atomRefs2="a24 a32" order="S"/>
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                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
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                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
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                  <bond atomRefs2="a39 a60" order="S"/>
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                  <bond atomRefs2="a40 a44" order="S"/>
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                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
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                  <bond atomRefs2="a42 a65" order="S"/>
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                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
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                  <bond atomRefs2="a43 a63" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a66" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a66" 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 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
               </bondArray>
               <formula concise="Cu64I4">
                  <atomArray count="64 4" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4574.561879999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">732.0000</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 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.05338"
                           xFract="0.06788665"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.37823"
                           zFract="0.24952111"/>
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                           id="a10"
                           x3="2.34883"
                           xFract="0.06789805"
                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.53742"
                           zFract="0.24952302"/>
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                           id="a11"
                           x3="3.65308"
                           xFract="0.31922597"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.53681"
                           zFract="0.24949785"/>
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                           id="a12"
                           x3="4.93622"
                           xFract="0.31844725"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.66435"
                           zFract="0.24805502"/>
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                           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"/>
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                           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"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="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"/>
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                           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"
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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"/>
                     <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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <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"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55708"
                           xFract="0.89382678"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.35597"
                           zFract="0.34812296"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85515"
                           xFract="0.89369495"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.51648"
                           zFract="0.34816763"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.68387"
                           xFract="0.30226423"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.04502"
                           zFract="0.4555769"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.8364"
                           xFract="0.80033114"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.36158"
                           zFract="0.45563489"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.24067"
                           xFract="0.3006706"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.35686"
                           zFract="0.45542128"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.4132"
                           xFract="0.80067079"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.67341"
                           zFract="0.45542108"/>
                  </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 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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 a18" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05338"
                           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"
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                           yFract="0.8185645"
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05338"
                           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"/>
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                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a37 a45" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" 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="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.05338"
                           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"/>
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                  <formula concise="Cu64I4">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
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                     <atom elementType="Cu"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.37823"
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                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.53742"
                           zFract="0.24952302"/>
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                           xFract="0.31922597"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.53681"
                           zFract="0.24949785"/>
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                           x3="4.93622"
                           xFract="0.31844725"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.66435"
                           zFract="0.24805502"/>
                     <atom elementType="Cu"
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                           x3="2.22597"
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                           y3="1.29148"
                           yFract="0.14397385"
                           z3="7.50767"
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                     <atom elementType="Cu"
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                           xFract="0.14206046"
                           y3="3.5371"
                           yFract="0.39431498"
                           z3="7.72517"
                           zFract="0.34822737"/>
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                           x3="4.80877"
                           xFract="0.39376045"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="7.72418"
                           zFract="0.3481785"/>
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                           id="a16"
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                           xFract="0.393975"
                           y3="3.53757"
                           yFract="0.39436737"
                           z3="7.8856"
                           zFract="0.34827017"/>
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                           x3="5.1870"
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                     <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="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 a44" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" 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="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.05338"
                           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"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55708"
                           xFract="0.89382678"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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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"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06788665"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.37823"
                           zFract="0.24952111"/>
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                           xFract="0.06789805"
                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.53742"
                           zFract="0.24952302"/>
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                           x3="3.65308"
                           xFract="0.31922597"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.53681"
                           zFract="0.24949785"/>
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                           x3="4.93622"
                           xFract="0.31844725"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.66435"
                           zFract="0.24805502"/>
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                           x3="2.22597"
                           xFract="0.14345503"
                           y3="1.29148"
                           yFract="0.14397385"
                           z3="7.50767"
                           zFract="0.34540359"/>
                     <atom elementType="Cu"
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                           x3="3.50159"
                           xFract="0.14206046"
                           y3="3.5371"
                           yFract="0.39431498"
                           z3="7.72517"
                           zFract="0.34822737"/>
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                           x3="4.80877"
                           xFract="0.39376045"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="7.72418"
                           zFract="0.3481785"/>
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                           id="a16"
                           x3="6.10793"
                           xFract="0.393975"
                           y3="3.53757"
                           yFract="0.39436737"
                           z3="7.8856"
                           zFract="0.34827017"/>
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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"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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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"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           x3="6.34936"
                           xFract="0.24343314"
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                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.05338"
                           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"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55708"
                           xFract="0.89382678"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.35597"
                           zFract="0.34812296"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85515"
                           xFract="0.89369495"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.51648"
                           zFract="0.34816763"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66387"
                           xFract="0.30033094"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.04502"
                           zFract="0.45563461"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.8364"
                           xFract="0.80144176"
                           y3="2.69019"
                           yFract="0.29990167"
                           z3="10.36158"
                           zFract="0.45566829"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.24067"
                           xFract="0.3006706"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.35686"
                           zFract="0.45542128"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.4132"
                           xFract="0.80067079"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.67341"
                           zFract="0.45542108"/>
                  </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 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.05338"
                           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"/>
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                           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"/>
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                           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"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a33"
                           x3="3.62984"
                           xFract="0.0678508"
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05338"
                           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"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55708"
                           xFract="0.89382678"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.35597"
                           zFract="0.34812296"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85515"
                           xFract="0.89369495"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.51648"
                           zFract="0.34816763"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66387"
                           xFract="0.30033094"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.04502"
                           zFract="0.45563461"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.8364"
                           xFract="0.80033114"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.34158"
                           zFract="0.45469189"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.24067"
                           xFract="0.3006706"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.35686"
                           zFract="0.45542128"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.4132"
                           xFract="0.80067079"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.67341"
                           zFract="0.45542108"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.05338"
                           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"/>
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                           yFract="0.14397385"
                           z3="7.82422"
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.05338"
                           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"
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                  <formula concise="Cu64I4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.31949758"
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                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.53681"
                           zFract="0.24949785"/>
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                     <bond atomRefs2="a33 a37" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a44" 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="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
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                     <bond atomRefs2="a40 a44" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" 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="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05338"
                           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"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
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               <molecule id="calculation.position.19">
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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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.37823"
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                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.53742"
                           zFract="0.24952302"/>
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                           x3="3.65308"
                           xFract="0.31922597"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.53681"
                           zFract="0.24949785"/>
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                           x3="4.93622"
                           xFract="0.31844725"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.66435"
                           zFract="0.24805502"/>
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                           x3="2.22597"
                           xFract="0.14345503"
                           y3="1.29148"
                           yFract="0.14397385"
                           z3="7.50767"
                           zFract="0.34540359"/>
                     <atom elementType="Cu"
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                           x3="3.50159"
                           xFract="0.14206046"
                           y3="3.5371"
                           yFract="0.39431498"
                           z3="7.72517"
                           zFract="0.34822737"/>
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                           x3="4.80877"
                           xFract="0.39376045"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="7.72418"
                           zFract="0.3481785"/>
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                           x3="6.10793"
                           xFract="0.393975"
                           y3="3.53757"
                           yFract="0.39436737"
                           z3="7.8856"
                           zFract="0.34827017"/>
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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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                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a44" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" 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="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05338"
                           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"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55708"
                           xFract="0.89382678"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.35597"
                           zFract="0.34812296"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85515"
                           xFract="0.89369495"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.51648"
                           zFract="0.34816763"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66387"
                           xFract="0.30033094"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.04502"
                           zFract="0.45563461"/>
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                  <formula concise="Cu64I4">
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                  <property dictRef="cml:molmass">
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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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                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61115"
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                           z3="5.37823"
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                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.53742"
                           zFract="0.24952302"/>
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                           xFract="0.31922597"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.53681"
                           zFract="0.24949785"/>
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                           x3="4.93622"
                           xFract="0.31844725"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.66435"
                           zFract="0.24805502"/>
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                           x3="2.22597"
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                           y3="1.29148"
                           yFract="0.14397385"
                           z3="7.50767"
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                           xFract="0.14206046"
                           y3="3.5371"
                           yFract="0.39431498"
                           z3="7.72517"
                           zFract="0.34822737"/>
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                           x3="4.80877"
                           xFract="0.39376045"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="7.72418"
                           zFract="0.3481785"/>
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                           y3="3.53757"
                           yFract="0.39436737"
                           z3="7.8856"
                           zFract="0.34827017"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           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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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="3.75345"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05338"
                           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"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55708"
                           xFract="0.89382678"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.35597"
                           zFract="0.34812296"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85515"
                           xFract="0.89369495"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.51648"
                           zFract="0.34816763"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66387"
                           xFract="0.30033094"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.04502"
                           zFract="0.45563461"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.8364"
                           xFract="0.80033114"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.36158"
                           zFract="0.45563489"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.24067"
                           xFract="0.3006706"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.35686"
                           zFract="0.45542128"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.4132"
                           xFract="0.79956017"
                           y3="7.20958"
                           yFract="0.80372209"
                           z3="10.67341"
                           zFract="0.45538768"/>
                  </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 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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 a18" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
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                     <bond atomRefs2="a48 a59" 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"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <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="1.05338"
                           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"/>
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                           xFract="0.81922616"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.85336"
                           zFract="0.24949765"/>
                     <atom elementType="Cu"
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                           xFract="0.31844482"
                           y3="7.34272"
                           yFract="0.8185645"
                           z3="5.9804"
                           zFract="0.24803279"/>
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                           yFract="0.31861355"
                           z3="5.9809"
                           zFract="0.24805482"/>
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                           y3="5.77594"
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                           z3="7.8245"
                           zFract="0.34542133"/>
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                           yFract="0.14397385"
                           z3="7.82422"
                           zFract="0.34540339"/>
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                           z3="8.03977"
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               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.05338"
                           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"/>
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                           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"/>
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                           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"/>
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                           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"/>
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                           id="a35"
                           x3="4.92518"
                           xFract="0.0679171"
                           y3="7.35035"
                           yFract="0.81941509"
                           z3="5.85349"
                           zFract="0.2495021"/>
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                           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"/>
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                           id="a38"
                           x3="8.82561"
                           xFract="0.81922616"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.85336"
                           zFract="0.24949765"/>
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                           id="a39"
                           x3="7.51252"
                           xFract="0.31844482"
                           y3="7.34272"
                           yFract="0.8185645"
                           z3="5.9804"
                           zFract="0.24803279"/>
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                           id="a40"
                           x3="10.10875"
                           xFract="0.81844745"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.9809"
                           zFract="0.24805482"/>
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                           id="a41"
                           x3="4.80129"
                           xFract="0.14337007"
                           y3="5.77594"
                           yFract="0.64390027"
                           z3="7.8245"
                           zFract="0.34542133"/>
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                           xFract="0.64345522"
                           y3="1.29148"
                           yFract="0.14397385"
                           z3="7.82422"
                           zFract="0.34540339"/>
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                           id="a43"
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                           xFract="0.14177399"
                           y3="8.0231"
                           yFract="0.89441308"
                           z3="8.03977"
                           zFract="0.34814087"/>
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                           id="a44"
                           x3="8.67412"
                           xFract="0.64206065"
                           y3="3.5371"
                           yFract="0.39431498"
                           z3="8.04173"
                           zFract="0.34822765"/>
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                           xFract="0.39382659"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.03942"
                           zFract="0.34812316"/>
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                           id="a46"
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                           xFract="0.89375968"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04073"
                           zFract="0.34817834"/>
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                           xFract="0.39369476"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.19992"
                           zFract="0.34816735"/>
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                           xFract="0.89397519"
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                           yFract="0.39436737"
                           z3="8.20216"
                           zFract="0.34827045"/>
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                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           y3="6.66878"
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                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
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                           z3="4.43935"
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                           yFract="0.56817989"
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                           zFract="0.24950336"/>
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                           y3="7.35035"
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                           z3="6.17005"
                           zFract="0.24950237"/>
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                           yFract="0.56800041"
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                           zFract="0.24951468"/>
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                           yFract="0.8185645"
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                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <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"/>
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                           id="a62"
                           x3="11.24824"
                           xFract="0.64177418"
                           y3="8.0231"
                           yFract="0.89441308"
                           z3="8.35632"
                           zFract="0.34814067"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55708"
                           xFract="0.89382678"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.35597"
                           zFract="0.34812296"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85515"
                           xFract="0.89369495"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.51648"
                           zFract="0.34816763"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66387"
                           xFract="0.30033094"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.04502"
                           zFract="0.45563461"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.8364"
                           xFract="0.80033114"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.36158"
                           zFract="0.45563489"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.24067"
                           xFract="0.3006706"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.35686"
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                     <atom elementType="I"
                           id="a68"
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                           xFract="0.80067079"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.65341"
                           zFract="0.45447809"/>
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                  <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 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
               </bondArray>
               <formula concise="Cu64I4">
                  <atomArray count="64 4" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4574.561879999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
