<?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="-1.06691037"
                        xFract="0.06796527"
                        y3="0.61913054"
                        yFract="0.06902051"
                        z3="-5.37532806"
                        zFract="0.25139995"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-3.66089894"
                        xFract="0.06913733"
                        y3="2.85893748"
                        yFract="0.3187136"
                        z3="-5.3933768"
                        zFract="0.24850668"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-2.3693249"
                        xFract="0.31787998"
                        y3="0.62754624"
                        yFract="0.06995869"
                        z3="-5.39223781"
                        zFract="0.24845316"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-4.94681247"
                        xFract="0.31783176"
                        y3="2.85853472"
                        yFract="0.3186687"
                        z3="-5.47357562"
                        zFract="0.24857683"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-2.22761574"
                        xFract="0.14246406"
                        y3="1.29019025"
                        yFract="0.14383007"
                        z3="-7.48564005"
                        zFract="0.34867181"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-4.84126433"
                        xFract="0.14254503"
                        y3="3.55189713"
                        yFract="0.39596456"
                        z3="-7.56709727"
                        zFract="0.34874807"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-3.53178415"
                        xFract="0.39451829"
                        y3="1.29054583"
                        yFract="0.14386971"
                        z3="-7.56802146"
                        zFract="0.34879346"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-6.12951641"
                        xFract="0.39361877"
                        y3="3.54286679"
                        yFract="0.39495786"
                        z3="-7.55227399"
                        zFract="0.34431681"/>
                  <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="-6.2492369"
                        xFract="0.0679839"
                        y3="5.10426453"
                        yFract="0.56902207"
                        z3="-5.53495654"
                        zFract="0.25146337"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-3.65317437"
                        xFract="0.56796527"
                        y3="0.61913054"
                        yFract="0.06902051"
                        z3="-5.53360506"
                        zFract="0.25139995"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-8.84302636"
                        xFract="0.0691676"
                        y3="7.34384704"
                        yFract="0.81869014"
                        z3="-5.5515813"
                        zFract="0.24850316"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-6.24716294"
                        xFract="0.56913733"
                        y3="2.85893748"
                        yFract="0.3187136"
                        z3="-5.5516538"
                        zFract="0.24850668"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-7.55096928"
                        xFract="0.31785784"
                        y3="5.11227236"
                        yFract="0.56991478"
                        z3="-5.55170261"
                        zFract="0.24851015"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-4.9555889"
                        xFract="0.81787998"
                        y3="0.62754624"
                        yFract="0.06995869"
                        z3="-5.55051481"
                        zFract="0.24845316"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-10.12891688"
                        xFract="0.31778799"
                        y3="7.34375581"
                        yFract="0.81867997"
                        z3="-5.63134795"
                        zFract="0.24855352"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-7.53307647"
                        xFract="0.81783176"
                        y3="2.85853472"
                        yFract="0.3186687"
                        z3="-5.63185262"
                        zFract="0.24857683"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-7.41123253"
                        xFract="0.14248924"
                        y3="5.77641161"
                        yFract="0.64395285"
                        z3="-7.64404427"
                        zFract="0.3486756"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-4.81387974"
                        xFract="0.64246406"
                        y3="1.29019025"
                        yFract="0.14383007"
                        z3="-7.64391705"
                        zFract="0.34867181"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-10.02454319"
                        xFract="0.14242589"
                        y3="8.03847211"
                        yFract="0.89612676"
                        z3="-7.72519935"
                        zFract="0.34873918"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-7.42752833"
                        xFract="0.64254503"
                        y3="3.55189713"
                        yFract="0.39596456"
                        z3="-7.72537427"
                        zFract="0.34874807"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-8.71460175"
                        xFract="0.3944087"
                        y3="5.77667884"
                        yFract="0.64398264"
                        z3="-7.72643377"
                        zFract="0.34879979"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-6.11804815"
                        xFract="0.89451829"
                        y3="1.29054583"
                        yFract="0.14386971"
                        z3="-7.72629846"
                        zFract="0.34879346"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-11.31165342"
                        xFract="0.393601"
                        y3="8.02799971"
                        yFract="0.8949593"
                        z3="-7.70904485"
                        zFract="0.34424604"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-8.71578041"
                        xFract="0.89361877"
                        y3="3.54286679"
                        yFract="0.39495786"
                        z3="-7.71055099"
                        zFract="0.34431681"/>
                  <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"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="-11.55069358"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.65212233"
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                  <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="-8.8355009"
                        xFract="0.5679839"
                        y3="5.10426453"
                        yFract="0.56902207"
                        z3="-5.69323354"
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                        id="a58"
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                        yFract="0.81869014"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="-10.13723328"
                        xFract="0.81785784"
                        y3="5.11227236"
                        yFract="0.56991478"
                        z3="-5.70997961"
                        zFract="0.24851015"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-12.71518088"
                        xFract="0.81778799"
                        y3="7.34375581"
                        yFract="0.81867997"
                        z3="-5.78962495"
                        zFract="0.24855352"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-9.99749653"
                        xFract="0.64248924"
                        y3="5.77641161"
                        yFract="0.64395285"
                        z3="-7.80232127"
                        zFract="0.3486756"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-12.61080719"
                        xFract="0.64242589"
                        y3="8.03847211"
                        yFract="0.89612676"
                        z3="-7.88347635"
                        zFract="0.34873918"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-11.30086575"
                        xFract="0.8944087"
                        y3="5.77667884"
                        yFract="0.64398264"
                        z3="-7.88471077"
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                        x3="-13.89791742"
                        xFract="0.893601"
                        y3="8.02799971"
                        yFract="0.8949593"
                        z3="-7.86732185"
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                        x3="-8.56904466"
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                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
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                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
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                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
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                  <bond atomRefs2="a14 a44" order="S"/>
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                  <bond atomRefs2="a15 a65" order="S"/>
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                  <bond atomRefs2="a16 a33" order="S"/>
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                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
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                  <bond atomRefs2="a16 a66" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
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                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
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                  <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"/>
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                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
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                  <bond atomRefs2="a25 a53" order="S"/>
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                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a30" 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 a55" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 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 a59" 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 a40" order="S"/>
                  <bond atomRefs2="a30 a36" 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 a55" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a41" 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 a59" order="S"/>
                  <bond atomRefs2="a35 a45" 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"/>
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                  <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="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a61" 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 a55" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a55" 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 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 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>
                     <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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
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                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a66" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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>
                     <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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
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                           yFract="0.66843362"
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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="0.49343384"
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                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a66" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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"
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                     <bond atomRefs2="a63 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.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
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                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
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                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
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                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
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                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
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                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
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                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
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                           id="a16"
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                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
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                     <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 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a66" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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="8.80808"
                           xFract="0.56798369"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="6.05316"
                           zFract="0.25146352"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10691"
                           xFract="0.56916756"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="6.14919"
                           zFract="0.24850314"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39764"
                           xFract="0.81785749"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="6.14928"
                           zFract="0.24850995"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67885"
                           xFract="0.81778794"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="6.30766"
                           zFract="0.24855372"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96498"
                           xFract="0.64248965"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="8.20955"
                           zFract="0.34867561"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26381"
                           xFract="0.64242574"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.37051"
                           zFract="0.34873913"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57125"
                           xFract="0.89440853"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.37169"
                           zFract="0.34879957"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85622"
                           xFract="0.89360125"
                           y3="8.0280"
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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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                           yFract="0.16843362"
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                           z3="1.43209"
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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="0.49343384"
                           z3="3.64797"
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                           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="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
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                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
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                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
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                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
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                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
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                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
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                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
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                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
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                           yFract="0.91843362"
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                           yFract="0.41843362"
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                           y3="6.66878"
                           yFract="0.74343384"
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                           xFract="0.74343314"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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="8.80808"
                           xFract="0.56798369"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="6.05316"
                           zFract="0.25146352"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10691"
                           xFract="0.56916756"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="6.14919"
                           zFract="0.24850314"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39764"
                           xFract="0.81785749"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="6.14928"
                           zFract="0.24850995"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67885"
                           xFract="0.81778794"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="6.30766"
                           zFract="0.24855372"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96498"
                           xFract="0.64248965"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="8.20955"
                           zFract="0.34867561"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26381"
                           xFract="0.64242574"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.37051"
                           zFract="0.34873913"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57125"
                           xFract="0.89440853"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.37169"
                           zFract="0.34879957"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85622"
                           xFract="0.89360125"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.4335"
                           zFract="0.34424614"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3688"
                           xFract="0.21673419"
                           y3="1.96123"
                           yFract="0.21863741"
                           z3="9.9428"
                           zFract="0.45580276"/>
                     <atom elementType="I"
                           id="a66"
                           x3="8.52133"
                           xFract="0.71480109"
                           y3="1.96123"
                           yFract="0.21863741"
                           z3="10.25936"
                           zFract="0.45586075"/>
                     <atom elementType="I"
                           id="a67"
                           x3="5.94515"
                           xFract="0.2167227"
                           y3="6.44616"
                           yFract="0.71861622"
                           z3="10.26103"
                           zFract="0.45588276"/>
                     <atom elementType="I"
                           id="a68"
                           x3="11.11767"
                           xFract="0.71672193"
                           y3="6.44616"
                           yFract="0.71861622"
                           z3="10.57759"
                           zFract="0.45588307"/>
                  </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"/>
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                     <bond atomRefs2="a63 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="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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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"/>
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                           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"/>
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                           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"/>
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                           id="a33"
                           x3="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
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                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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="8.80808"
                           xFract="0.56798369"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="6.05316"
                           zFract="0.25146352"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10691"
                           xFract="0.56916756"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="6.14919"
                           zFract="0.24850314"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39764"
                           xFract="0.81785749"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="6.14928"
                           zFract="0.24850995"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67885"
                           xFract="0.81778794"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="6.30766"
                           zFract="0.24855372"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96498"
                           xFract="0.64248965"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="8.20955"
                           zFract="0.34867561"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26381"
                           xFract="0.64242574"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.37051"
                           zFract="0.34873913"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57125"
                           xFract="0.89440853"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.37169"
                           zFract="0.34879957"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85622"
                           xFract="0.89360125"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.4335"
                           zFract="0.34424614"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3688"
                           xFract="0.21673419"
                           y3="1.96123"
                           yFract="0.21863741"
                           z3="9.9428"
                           zFract="0.45580276"/>
                     <atom elementType="I"
                           id="a66"
                           x3="8.54133"
                           xFract="0.71784501"
                           y3="1.94123"
                           yFract="0.21640781"
                           z3="10.25936"
                           zFract="0.45583644"/>
                     <atom elementType="I"
                           id="a67"
                           x3="5.94515"
                           xFract="0.2167227"
                           y3="6.44616"
                           yFract="0.71861622"
                           z3="10.26103"
                           zFract="0.45588276"/>
                     <atom elementType="I"
                           id="a68"
                           x3="11.11767"
                           xFract="0.71672193"
                           y3="6.44616"
                           yFract="0.71861622"
                           z3="10.57759"
                           zFract="0.45588307"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a66" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a66" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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>
                  </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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31871388"
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                           yFract="0.06995911"
                           z3="5.51501"
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
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                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a66" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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="8.80808"
                           xFract="0.56798369"
                           y3="5.10426"
                           yFract="0.56902156"
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                     <bond atomRefs2="a63 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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                     <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"
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                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                     <atom elementType="Cu"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05878"
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                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
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                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
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                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
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                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
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                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
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                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
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                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
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                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a66" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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="8.80808"
                           xFract="0.56798369"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="6.05316"
                           zFract="0.25146352"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10691"
                           xFract="0.56916756"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="6.14919"
                           zFract="0.24850314"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39764"
                           xFract="0.81785749"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="6.14928"
                           zFract="0.24850995"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67885"
                           xFract="0.81778794"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="6.30766"
                           zFract="0.24855372"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96498"
                           xFract="0.64248965"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="8.20955"
                           zFract="0.34867561"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26381"
                           xFract="0.64242574"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.37051"
                           zFract="0.34873913"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57125"
                           xFract="0.89440853"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.37169"
                           zFract="0.34879957"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85622"
                           xFract="0.89360125"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.4335"
                           zFract="0.34424614"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3688"
                           xFract="0.21673419"
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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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                           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="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
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                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
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                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
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                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
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                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
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                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
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                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
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                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="7.78295"
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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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                           y3="3.75345"
                           yFract="0.41843362"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.41843362"
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                           yFract="0.74343384"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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="8.80808"
                           xFract="0.56798369"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="6.05316"
                           zFract="0.25146352"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10691"
                           xFract="0.56916756"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="6.14919"
                           zFract="0.24850314"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39764"
                           xFract="0.81785749"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="6.14928"
                           zFract="0.24850995"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67885"
                           xFract="0.81778794"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="6.30766"
                           zFract="0.24855372"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96498"
                           xFract="0.64248965"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="8.20955"
                           zFract="0.34867561"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26381"
                           xFract="0.64242574"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.37051"
                           zFract="0.34873913"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57125"
                           xFract="0.89440853"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.37169"
                           zFract="0.34879957"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85622"
                           xFract="0.89360125"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.4335"
                           zFract="0.34424614"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3688"
                           xFract="0.21673419"
                           y3="1.96123"
                           yFract="0.21863741"
                           z3="9.9428"
                           zFract="0.45580276"/>
                     <atom elementType="I"
                           id="a66"
                           x3="8.54133"
                           xFract="0.71673438"
                           y3="1.96123"
                           yFract="0.21863741"
                           z3="10.25936"
                           zFract="0.45580304"/>
                     <atom elementType="I"
                           id="a67"
                           x3="5.94515"
                           xFract="0.2167227"
                           y3="6.44616"
                           yFract="0.71861622"
                           z3="10.26103"
                           zFract="0.45588276"/>
                     <atom elementType="I"
                           id="a68"
                           x3="11.13767"
                           xFract="0.71865522"
                           y3="6.44616"
                           yFract="0.71861622"
                           z3="10.57759"
                           zFract="0.45582536"/>
                  </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"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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.21">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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"/>
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                           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"/>
                     <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"/>
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                           id="a33"
                           x3="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
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                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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="8.80808"
                           xFract="0.56798369"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="6.05316"
                           zFract="0.25146352"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10691"
                           xFract="0.56916756"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="6.14919"
                           zFract="0.24850314"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39764"
                           xFract="0.81785749"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="6.14928"
                           zFract="0.24850995"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67885"
                           xFract="0.81778794"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="6.30766"
                           zFract="0.24855372"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96498"
                           xFract="0.64248965"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="8.20955"
                           zFract="0.34867561"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26381"
                           xFract="0.64242574"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.37051"
                           zFract="0.34873913"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57125"
                           xFract="0.89440853"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.37169"
                           zFract="0.34879957"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85622"
                           xFract="0.89360125"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.4335"
                           zFract="0.34424614"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3688"
                           xFract="0.21673419"
                           y3="1.96123"
                           yFract="0.21863741"
                           z3="9.9428"
                           zFract="0.45580276"/>
                     <atom elementType="I"
                           id="a66"
                           x3="8.54133"
                           xFract="0.71673438"
                           y3="1.96123"
                           yFract="0.21863741"
                           z3="10.25936"
                           zFract="0.45580304"/>
                     <atom elementType="I"
                           id="a67"
                           x3="5.94515"
                           xFract="0.2167227"
                           y3="6.44616"
                           yFract="0.71861622"
                           z3="10.26103"
                           zFract="0.45588276"/>
                     <atom elementType="I"
                           id="a68"
                           x3="11.11767"
                           xFract="0.71561131"
                           y3="6.46616"
                           yFract="0.72084582"
                           z3="10.57759"
                           zFract="0.45584967"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a66" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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.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>
                  </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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a66" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.05878"
                           xFract="0.0679655"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.41869"
                           zFract="0.25139988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.06913715"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51615"
                           zFract="0.24850656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.31787936"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.51501"
                           zFract="0.24845318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31783232"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.67506"
                           zFract="0.24857672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.14246432"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.57627"
                           zFract="0.34867192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14254454"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="7.73756"
                           zFract="0.34874786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.39451836"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.73845"
                           zFract="0.34879343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39361882"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="7.8019"
                           zFract="0.34431675"/>
                     <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="3.63556"
                           xFract="0.06798447"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="5.7366"
                           zFract="0.25146321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23131"
                           xFract="0.56796569"
                           y3="0.61913"
                           yFract="0.06902045"
                           z3="5.73525"
                           zFract="0.25140015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93438"
                           xFract="0.06916737"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="5.83264"
                           zFract="0.24850334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53014"
                           xFract="0.56913734"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.83271"
                           zFract="0.24850683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22512"
                           xFract="0.31785827"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="5.83273"
                           zFract="0.24851012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82152"
                           xFract="0.81787955"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.83156"
                           zFract="0.24845299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50632"
                           xFract="0.31778774"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.9911"
                           zFract="0.24855345"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10266"
                           xFract="0.81783155"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.99162"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79245"
                           xFract="0.14248946"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="7.8930"
                           zFract="0.3486758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38751"
                           xFract="0.64246451"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.89282"
                           zFract="0.34867172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.14242554"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.05396"
                           zFract="0.34873932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68763"
                           xFract="0.64254473"
                           y3="3.5519"
                           yFract="0.39596488"
                           z3="8.05412"
                           zFract="0.34874813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39872"
                           xFract="0.39440834"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.05514"
                           zFract="0.34879976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99522"
                           xFract="0.89451759"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="8.0550"
                           zFract="0.34879326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68369"
                           xFract="0.39360105"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.11694"
                           zFract="0.34424586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27982"
                           xFract="0.89361901"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.11846"
                           zFract="0.34431702"/>
                     <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="8.80808"
                           xFract="0.56798369"
                           y3="5.10426"
                           yFract="0.56902156"
                           z3="6.05316"
                           zFract="0.25146352"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10691"
                           xFract="0.56916756"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="6.14919"
                           zFract="0.24850314"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39764"
                           xFract="0.81785749"
                           y3="5.11227"
                           yFract="0.56991452"
                           z3="6.14928"
                           zFract="0.24850995"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67885"
                           xFract="0.81778794"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="6.30766"
                           zFract="0.24855372"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96498"
                           xFract="0.64248965"
                           y3="5.77641"
                           yFract="0.64395267"
                           z3="8.20955"
                           zFract="0.34867561"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26381"
                           xFract="0.64242574"
                           y3="8.03847"
                           yFract="0.89612653"
                           z3="8.37051"
                           zFract="0.34873913"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57125"
                           xFract="0.89440853"
                           y3="5.77668"
                           yFract="0.64398277"
                           z3="8.37169"
                           zFract="0.34879957"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85622"
                           xFract="0.89360125"
                           y3="8.0280"
                           yFract="0.89495933"
                           z3="8.4335"
                           zFract="0.34424614"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3688"
                           xFract="0.21673419"
                           y3="1.96123"
                           yFract="0.21863741"
                           z3="9.9428"
                           zFract="0.45580276"/>
                     <atom elementType="I"
                           id="a66"
                           x3="8.54133"
                           xFract="0.71673438"
                           y3="1.96123"
                           yFract="0.21863741"
                           z3="10.25936"
                           zFract="0.45580304"/>
                     <atom elementType="I"
                           id="a67"
                           x3="5.94515"
                           xFract="0.2167227"
                           y3="6.44616"
                           yFract="0.71861622"
                           z3="10.26103"
                           zFract="0.45588276"/>
                     <atom elementType="I"
                           id="a68"
                           x3="11.11767"
                           xFract="0.71672193"
                           y3="6.44616"
                           yFract="0.71861622"
                           z3="10.55759"
                           zFract="0.45494008"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="Cu64I4">
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                  <property dictRef="cml:molmass">
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         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="12">f f f f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="12">107.622952 101.579146 101.514888 101.469411 42.523096 42.076943 41.867131 41.084545 40.797049 39.979340 39.953340 38.987485</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.66671192</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.63535887</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-89.65626090</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9583</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.9525857E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05878"
                        xFract="0.0679655"
                        y3="0.61913"
                        yFract="0.06902045"
                        z3="5.41869"
                        zFract="0.25139988"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35761"
                        xFract="0.06913715"
                        y3="2.85894"
                        yFract="0.31871388"
                        z3="5.51615"
                        zFract="0.24850656"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64899"
                        xFract="0.31787936"
                        y3="0.62755"
                        yFract="0.06995911"
                        z3="5.51501"
                        zFract="0.24845318"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93014"
                        xFract="0.31783232"
                        y3="2.85853"
                        yFract="0.31866817"
                        z3="5.67506"
                        zFract="0.24857672"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21498"
                        xFract="0.14246432"
                        y3="1.29019"
                        yFract="0.14383004"
                        z3="7.57627"
                        zFract="0.34867192"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5151"
                        xFract="0.14254454"
                        y3="3.5519"
                        yFract="0.39596488"
                        z3="7.73756"
                        zFract="0.34874786"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8227"
                        xFract="0.39451836"
                        y3="1.29055"
                        yFract="0.14387018"
                        z3="7.73845"
                        zFract="0.34879343"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10729"
                        xFract="0.39361882"
                        y3="3.54287"
                        yFract="0.39495822"
                        z3="7.8019"
                        zFract="0.34431675"/>
                  <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"
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                        zFract="0.15000403"/>
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                        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"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.63556"
                        xFract="0.06798447"
                        y3="5.10426"
                        yFract="0.56902156"
                        z3="5.7366"
                        zFract="0.25146321"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.23131"
                        xFract="0.56796569"
                        y3="0.61913"
                        yFract="0.06902045"
                        z3="5.73525"
                        zFract="0.25140015"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.93438"
                        xFract="0.06916737"
                        y3="7.34385"
                        yFract="0.81869047"
                        z3="5.83264"
                        zFract="0.24850334"/>
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                        id="a36"
                        x3="7.53014"
                        xFract="0.56913734"
                        y3="2.85894"
                        yFract="0.31871388"
                        z3="5.83271"
                        zFract="0.24850683"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.22512"
                        xFract="0.31785827"
                        y3="5.11227"
                        yFract="0.56991452"
                        z3="5.83273"
                        zFract="0.24851012"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.82152"
                        xFract="0.81787955"
                        y3="0.62755"
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
